mzCloudId,CAS,CAS_RN,ChemicalName,SMILES,InChI,InChIKey,MolForm,Monoiso_mass,DTXSID_Linked,DTXSID_Mapped,Hyperlink_Compound,Hyperlink_Spectra
1,82826,CAS_RN: 82-82-6,4-Pyridoxic acid,CC1=NC=C(C(=C1O)C(=O)O)CO,"InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)",HXACOUQIXZGNBF-UHFFFAOYSA-N,C8H9NO4,183.0532,-,-,Compound_1,Spectra_1
2,58559,CAS_RN: 58-55-9,Theophylline,CN1C2=C(C(=O)N(C1=O)C)NC=N2,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",ZFXYFBGIUFBOJW-UHFFFAOYSA-N,C7H8N4O2,180.0647,DTXSID5021336,DTXSID5021336,Compound_2,Spectra_2
3,6683198,CAS_RN: 6683-19-8,Irganox 1010,O=C(OCC(COC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)(COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)COC(=O)CCc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)CCc4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C,"InChI=1S/C73H108O12/c1-65(2,3)49-33-45(34-50(61(49)78)66(4,5)6)25-29-57(74)82-41-73(42-83-58(75)30-26-46-35-51(67(7,8)9)62(79)52(36-46)68(10,11)12,43-84-59(76)31-27-47-37-53(69(13,14)15)63(80)54(38-47)70(16,17)18)44-85-60(77)32-28-48-39-55(71(19,20)21)64(81)56(40-48)72(22,23)24/h33-40,78-81H,25-32,41-44H2,1-24H3",BGYHLZZASRKEJE-UHFFFAOYSA-N,C73H108O12,1176.7841,DTXSID1027633,DTXSID1027633,Compound_3,Spectra_3
4,51616,CAS_RN: 51-61-6,Dopamine,C1=CC(=C(C=C1CCN)O)O,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",VYFYYTLLBUKUHU-UHFFFAOYSA-N,C8H11NO2,153.0790,DTXSID6022420,DTXSID6022420,Compound_4,Spectra_4
5,611596,CAS_RN: 611-59-6,Paraxanthine,CN1C=NC2=C1C(=O)N(C(=O)N2)C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)",QUNWUDVFRNGTCO-UHFFFAOYSA-N,C7H8N4O2,180.0647,DTXSID2052281,DTXSID2052281,Compound_5,Spectra_5
6,61905,CAS_RN: 61-90-5,Leucine,CC(C)CC(C(=O)O)N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",ROHFNLRQFUQHCH-UHFFFAOYSA-N,C6H13NO2,131.0946,-,-,Compound_6,Spectra_6
7,73325,CAS_RN: 73-32-5,Isoleucine,CCC(C)C(C(=O)O)N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",AGPKZVBTJJNPAG-UHFFFAOYSA-N,C6H13NO2,131.0946,DTXSID2046882,DTXSID2046882,Compound_7,Spectra_7
8,63912,CAS_RN: 63-91-2,L-Phenylalanine,c1ccc(cc1)CC(C(=O)O)N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",COLNVLDHVKWLRT-QMMMGPOBSA-N,C9H11NO2,165.0790,DTXSID4040763,DTXSID4040763,Compound_8,Spectra_8
9,124209,CAS_RN: 124-20-9,Spermidine,C(CCNCCCN)CN,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",ATHGHQPFGPMSJY-UHFFFAOYSA-N,C7H19N3,145.1579,DTXSID4036645,DTXSID4036645,Compound_9,Spectra_9
10,112801,CAS_RN: 112-80-1,Oleic acid,CCCCCCCC/C=C\CCCCCCCC(=O)O,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",ZQPPMHVWECSIRJ-KTKRTIGZSA-N,C18H34O2,282.2559,-,-,Compound_10,Spectra_10
11,2370618,CAS_RN: 2370-61-8,2-Hydroxyphenylalanine,C1=CC=C(C(=C1)CC(C(=O)O)N)O,"InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)",WRFPVMFCRNYQNR-UHFFFAOYSA-N,C9H11NO3,181.0739,-,-,Compound_11,Spectra_11
12,73314,CAS_RN: 73-31-4,Melatonin,CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC,"InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)",DRLFMBDRBRZALE-UHFFFAOYSA-N,C13H16N2O2,232.1212,DTXSID1022421,DTXSID1022421,Compound_12,Spectra_12
13,60275,CAS_RN: 60-27-5,Creatinine,CN1CC(=O)N=C1N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",DDRJAANPRJIHGJ-UHFFFAOYSA-N,C4H7N3O,113.0589,DTXSID8045987,DTXSID8045987,Compound_13,Spectra_13
14,59927,CAS_RN: 59-92-7,L-Dopa,C1=CC(=C(C=C1CC(C(=O)O)N)O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",WTDRDQBEARUVNC-LURJTMIESA-N,C9H11NO4,197.0688,DTXSID9023209,DTXSID9023209,Compound_14,Spectra_14
15,944730,CAS_RN: 944-73-0,"1,3-Dimethyluric acid",CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2,"InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)",OTSBKHHWSQYEHK-UHFFFAOYSA-N,C7H8N4O3,196.0596,DTXSID50241466,DTXSID50241466,Compound_15,Spectra_15
16,33868030,CAS_RN: 33868-03-0,"1,7-Dimethyluric acid",CN1C2=C(NC1=O)NC(=O)N(C2=O)C,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",NOFNCLGCUJJPKU-UHFFFAOYSA-N,C7H8N4O3,196.0596,DTXSID30187499,DTXSID30187499,Compound_16,Spectra_16
17,10236472,CAS_RN: 10236-47-2,Naringin,O=C4c5c(O)cc(OC2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO)cc5OC(c3ccc(O)cc3)C4,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3",DFPMSGMNTNDNHN-UHFFFAOYSA-N,C27H32O14,580.1792,-,-,Compound_17,Spectra_17
18,480411,CAS_RN: 480-41-1,Naringenin,C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2",FTVWIRXFELQLPI-UHFFFAOYSA-N,C15H12O5,272.0685,DTXSID50274239,DTXSID50274239,Compound_18,Spectra_18
19,57910,CAS_RN: 57-91-0,α-Estradiol,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1",VOXZDWNPVJITMN-SFFUCWETSA-N,C18H24O2,272.1776,DTXSID8022377,DTXSID8022377,Compound_19,Spectra_19
20,520365,CAS_RN: 520-36-5,Apigenin,C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H",KZNIFHPLKGYRTM-UHFFFAOYSA-N,C15H10O5,270.0528,DTXSID6022391,DTXSID6022391,Compound_20,Spectra_20
21,130405402,CAS_RN: 130405-40-2,Catechin gallate,C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,"InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2",LSHVYAFMTMFKBA-UHFFFAOYSA-N,C22H18O10,442.0900,-,-,Compound_21,Spectra_21
22,520343,CAS_RN: 520-34-3,Diosmetin,COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O,"InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3",MBNGWHIJMBWFHU-UHFFFAOYSA-N,C16H12O6,300.0634,DTXSID80199966,DTXSID80199966,Compound_22,Spectra_22
23,35323912,CAS_RN: 35323-91-2,Epicatechin,Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1",PFTAWBLQPZVEMU-UKRRQHHQSA-N,C15H14O6,290.0790,-,-,Compound_23,Spectra_23
24,446720,CAS_RN: 446-72-0,Genistein,C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H",TZBJGXHYKVUXJN-UHFFFAOYSA-N,C15H10O5,270.0528,DTXSID5022308,DTXSID5022308,Compound_24,Spectra_24
25,529442,CAS_RN: 529-44-2,Myricetin,C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O,"InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H",IKMDFBPHZNJCSN-UHFFFAOYSA-N,C15H10O8,318.0376,DTXSID8022400,DTXSID8022400,Compound_25,Spectra_25
26,28608755,CAS_RN: 28608-75-5,Orientin,O=C1\C=C(/Oc2c1c(O)cc(O)c2C3OC(CO)C(O)C(O)C3O)c4ccc(O)c(O)c4,"InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1",PLAPMLGJVGLZOV-VPRICQMDSA-N,C21H20O11,448.1006,DTXSID60182790,DTXSID60182790,Compound_26,Spectra_26
27,117395,CAS_RN: 117-39-5,Quercetin,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",REFJWTPEDVJJIY-UHFFFAOYSA-N,C15H10O7,302.0427,DTXSID4021218,DTXSID4021218,Compound_27,Spectra_27
28,153184,CAS_RN: 153-18-4,Rutin,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3",IKGXIBQEEMLURG-UHFFFAOYSA-N,C27H30O16,610.1534,-,-,Compound_28,Spectra_28
29,85687,CAS_RN: 85-68-7,Benzyl butyl phthalate,CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2,"InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3",IRIAEXORFWYRCZ-UHFFFAOYSA-N,C19H20O4,312.1362,DTXSID3020205,DTXSID3020205,Compound_29,Spectra_29
30,117817,CAS_RN: 117-81-7,Bis(2-ethylhexyl) phthalate,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",BJQHLKABXJIVAM-UHFFFAOYSA-N,C24H38O4,390.2770,DTXSID5020607,DTXSID5020607,Compound_30,Spectra_30
31,131180,CAS_RN: 131-18-0,Dipentyl phthalate,CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC,"InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3",IPKKHRVROFYTEK-UHFFFAOYSA-N,C18H26O4,306.1831,DTXSID5031131,DTXSID5031131,Compound_31,Spectra_31
32,84742,CAS_RN: 84-74-2,Dibutyl phthalate,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,C16H22O4,278.1518,DTXSID2021781,DTXSID2021781,Compound_32,Spectra_32
33,84617,CAS_RN: 84-61-7,Dicyclohexyl phthalate,C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3,"InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2",VOWAEIGWURALJQ-UHFFFAOYSA-N,C20H26O4,330.1831,DTXSID5025021,DTXSID5025021,Compound_33,Spectra_33
34,84662,CAS_RN: 84-66-2,Diethyl phthalate,CCOC(=O)C1=CC=CC=C1C(=O)OCC,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,C12H14O4,222.0892,DTXSID7021780,DTXSID7021780,Compound_34,Spectra_34
35,84753,CAS_RN: 84-75-3,Dihexyl phthalate,CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC,"InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3",KCXZNSGUUQJJTR-UHFFFAOYSA-N,C20H30O4,334.2144,DTXSID6025068,DTXSID6025068,Compound_35,Spectra_35
36,131113,CAS_RN: 131-11-3,Dimethyl phthalate,COC(=O)C1=CC=CC=C1C(=O)OC,"InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3",NIQCNGHVCWTJSM-UHFFFAOYSA-N,C10H10O4,194.0579,DTXSID3022455,DTXSID3022455,Compound_36,Spectra_36
37,117840,CAS_RN: 117-84-0,Dioctyl phthalate,CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC,"InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3",MQIUGAXCHLFZKX-UHFFFAOYSA-N,C24H38O4,390.2770,DTXSID1021956,DTXSID1021956,Compound_37,Spectra_37
38,34256821,CAS_RN: 34256-82-1,Acetochlor,CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C,"InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3",VTNQPKFIQCLBDU-UHFFFAOYSA-N,C14H20ClNO2,269.1183,DTXSID8023848,DTXSID8023848,Compound_38,Spectra_38
39,15972608,CAS_RN: 15972-60-8,Alachlor,CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl,"InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3",XCSGPAVHZFQHGE-UHFFFAOYSA-N,C14H20ClNO2,269.1183,DTXSID1022265,DTXSID1022265,Compound_39,Spectra_39
40,3337711,CAS_RN: 3337-71-1,Asulam,COC(=O)NS(=O)(=O)C1=CC=C(C=C1)N,"InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)",VGPYEHKOIGNJKV-UHFFFAOYSA-N,C8H10N2O4S,230.0361,DTXSID8023890,DTXSID8023890,Compound_40,Spectra_40
41,1610179,CAS_RN: 1610-17-9,Atratone,CCNC1=NC(=NC(=N1)OC)NC(C)C,"InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",PXWUKZGIHQRDHL-UHFFFAOYSA-N,C9H17N5O,211.1433,DTXSID0037493,DTXSID0037493,Compound_41,Spectra_41
42,1912249,CAS_RN: 1912-24-9,Atrazine,CCNC1=NC(=NC(=N1)Cl)NC(C)C,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,C8H14ClN5,215.0938,DTXSID9020112,DTXSID9020112,Compound_42,Spectra_42
43,131860338,CAS_RN: 131860-33-8,Azoxystrobin,O=C(OC)\C(=C\OC)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2,"InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+",WFDXOXNFNRHQEC-GHRIWEEISA-N,C22H17N3O5,403.1168,DTXSID0032520,DTXSID0032520,Compound_43,Spectra_43
44,314409,CAS_RN: 314-40-9,Bromacil,CCC(C)N1C(=O)C(=C(NC1=O)C)Br,"InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)",CTSLUCNDVMMDHG-UHFFFAOYSA-N,C9H13BrN2O2,260.0160,DTXSID4022020,DTXSID4022020,Compound_44,Spectra_44
45,83164334,CAS_RN: 83164-33-4,Diflufenican,C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F,"InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)",WYEHFWKAOXOVJD-UHFFFAOYSA-N,C19H11F5N2O2,394.0741,DTXSID4041494,DTXSID4041494,Compound_45,Spectra_45
46,134623,CAS_RN: 134-62-3,DEET,O=C(c1cc(ccc1)C)N(CC)CC,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,C12H17NO,191.1310,DTXSID2021995,DTXSID2021995,Compound_46,Spectra_46
47,13684565,CAS_RN: 13684-56-5,Desmedipham,CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2,"InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)",WZJZMXBKUWKXTQ-UHFFFAOYSA-N,C16H16N2O4,300.1110,DTXSID0034518,DTXSID0034518,Compound_47,Spectra_47
48,121552612,CAS_RN: 121552-61-2,Cyprodinil,n1c(cc(nc1Nc2ccccc2)C3CC3)C,"InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)",HAORKNGNJCEJBX-UHFFFAOYSA-N,C14H15N3,225.1266,DTXSID1032359,DTXSID1032359,Compound_48,Spectra_48
49,94361065,CAS_RN: 94361-06-5,Cyproconazole,CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O,"InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3",UFNOUKDBUJZYDE-UHFFFAOYSA-N,C15H18ClN3O,291.1138,DTXSID0032601,DTXSID0032601,Compound_49,Spectra_49
50,81777891,CAS_RN: 81777-89-1,Clomazone,CC1(CON(C1=O)CC2=CC=CC=C2Cl)C,"InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3",KIEDNEWSYUYDSN-UHFFFAOYSA-N,C12H14ClNO2,239.0713,DTXSID1032355,DTXSID1032355,Compound_50,Spectra_50
51,15545489,CAS_RN: 15545-48-9,Chlortoluron,CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl,"InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)",JXCGFZXSOMJFOA-UHFFFAOYSA-N,C10H13ClN2O,212.0716,DTXSID8052853,DTXSID8052853,Compound_51,Spectra_51
52,1698608,CAS_RN: 1698-60-8,Chloridazon,C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl,"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",WYKYKTKDBLFHCY-UHFFFAOYSA-N,C10H8ClN3O,221.0356,DTXSID3034872,DTXSID3034872,Compound_52,Spectra_52
53,16118493,CAS_RN: 16118-49-3,Carbetamide,CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1,"InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)",AMRQXHFXNZFDCH-UHFFFAOYSA-N,C12H16N2O3,236.1161,DTXSID7041756,DTXSID7041756,Compound_53,Spectra_53
54,50563365,CAS_RN: 50563-36-5,Dimethachlor,CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl,"InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3",SCCDDNKJYDZXMM-UHFFFAOYSA-N,C13H18ClNO2,255.1026,DTXSID3058111,DTXSID3058111,Compound_54,Spectra_54
55,87674688,CAS_RN: 87674-68-8,Dimethenamid,CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C,"InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3",JLYFCTQDENRSOL-UHFFFAOYSA-N,C12H18ClNO2S,275.0747,DTXSID20858782,DTXSID20858782,Compound_55,Spectra_55
56,330541,CAS_RN: 330-54-1,Diuron,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,C9H10Cl2N2O,232.0170,-,-,Compound_56,Spectra_56
57,133855988,CAS_RN: 133855-98-8,Epoxiconazole,C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl,"InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2",ZMYFCFLJBGAQRS-UHFFFAOYSA-N,C17H13ClFN3O,329.0731,DTXSID1040372,DTXSID1040372,Compound_57,Spectra_57
58,26225796,CAS_RN: 26225-79-6,Ethofumesate,CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C,"InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3",IRCMYGHHKLLGHV-UHFFFAOYSA-N,C13H18O5S,286.0875,DTXSID8034580,DTXSID8034580,Compound_58,Spectra_58
59,67564914,CAS_RN: 67564-91-4,Fenpropimorph,CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,"InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+",RYAUSSKQMZRMAI-ALOPSCKCSA-N,C20H33NO,303.2562,DTXSID4034601,DTXSID4034601,Compound_59,Spectra_59
60,69335917,CAS_RN: 69335-91-7,Fluazifop,CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,"InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)",YUVKUEAFAVKILW-UHFFFAOYSA-N,C15H12F3NO4,327.0718,DTXSID3058163,DTXSID3058163,Compound_60,Spectra_60
61,142459583,CAS_RN: 142459-58-3,Flufenacet,CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F,"InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3",IANUJLZYFUDJIH-UHFFFAOYSA-N,C14H13F4N3O2S,363.0665,DTXSID2032552,DTXSID2032552,Compound_61,Spectra_61
62,69377817,CAS_RN: 69377-81-7,Fluroxypyr,C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,"InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)",MEFQWPUMEMWTJP-UHFFFAOYSA-N,C7H5Cl2FN2O3,253.9661,DTXSID2034627,DTXSID2034627,Compound_62,Spectra_62
63,138261413,CAS_RN: 138261-41-3,Imidacloprid,C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,"InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)",YWTYJOPNNQFBPC-UHFFFAOYSA-N,C9H10ClN5O2,255.0523,DTXSID5032442,DTXSID5032442,Compound_63,Spectra_63
64,85509199,CAS_RN: 85509-19-9,Flusilazole,C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,"InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3",FQKUGOMFVDPBIZ-UHFFFAOYSA-N,C16H15F2N3Si,315.1003,DTXSID3024235,DTXSID3024235,Compound_64,Spectra_64
65,28159980,CAS_RN: 28159-98-0,Irgarol 1051,CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC,"InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)",HDHLIWCXDDZUFH-UHFFFAOYSA-N,C11H19N5S,253.1361,DTXSID3032416,DTXSID3032416,Compound_65,Spectra_65
66,34123596,CAS_RN: 34123-59-6,Isoproturon,CC(C)C1=CC=C(C=C1)NC(=O)N(C)C,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,C12H18N2O,206.1419,DTXSID1042077,DTXSID1042077,Compound_66,Spectra_66
67,13684634,CAS_RN: 13684-63-4,Phenmedipham,CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC,"InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)",IDOWTHOLJBTAFI-UHFFFAOYSA-N,C16H16N2O4,300.1110,DTXSID1024255,DTXSID1024255,Compound_67,Spectra_67
68,106700292,CAS_RN: 106700-29-2,Pethoxamid,ClCC(=O)N(\C(=C(\C)C)c1ccccc1)CCOCC,"InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3",CSWIKHNSBZVWNQ-UHFFFAOYSA-N,C16H22ClNO2,295.1339,DTXSID4057928,DTXSID4057928,Compound_68,Spectra_68
69,143390890,CAS_RN: 143390-89-0,Kresoxim methyl,O=C(OC)/C(=N\OC)c1c(cccc1)COc2ccccc2C,"InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+",ZOTBXTZVPHCKPN-HTXNQAPBSA-N,C18H19NO4,313.1314,DTXSID2032558,DTXSID2032558,Compound_69,Spectra_69
70,330552,CAS_RN: 330-55-2,Linuron,CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC,"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XKJMBINCVNINCA-UHFFFAOYSA-N,C9H10Cl2N2O2,248.0119,DTXSID2024163,DTXSID2024163,Compound_70,Spectra_70
71,104206828,CAS_RN: 104206-82-8,Mesotrione,CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-],"InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3",KPUREKXXPHOJQT-UHFFFAOYSA-N,C14H13NO7S,339.0413,DTXSID7032424,DTXSID7032424,Compound_71,Spectra_71
72,57837191,CAS_RN: 57837-19-1,Metalaxyl,CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC,"InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3",ZQEIXNIJLIKNTD-UHFFFAOYSA-N,C15H21NO4,279.1471,DTXSID6024175,DTXSID6024175,Compound_72,Spectra_72
73,41394052,CAS_RN: 41394-05-2,Metamitron,CC1=NN=C(C(=O)N1N)C2=CC=CC=C2,"InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3",VHCNQEUWZYOAEV-UHFFFAOYSA-N,C10H10N4O,202.0855,DTXSID7047568,DTXSID7047568,Compound_73,Spectra_73
74,67129082,CAS_RN: 67129-08-2,Metazachlor,CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl,"InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3",STEPQTYSZVCJPV-UHFFFAOYSA-N,C14H16ClN3O,277.0982,DTXSID4058156,DTXSID4058156,Compound_74,Spectra_74
75,51218452,CAS_RN: 51218-45-2,Metolachlor,CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,C15H22ClNO2,283.1339,DTXSID4022448,DTXSID4022448,Compound_75,Spectra_75
76,21087649,CAS_RN: 21087-64-9,Metribuzin,CC(C)(C)C1=NN=C(N(C1=O)N)SC,"InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3",FOXFZRUHNHCZPX-UHFFFAOYSA-N,C8H14N4OS,214.0888,DTXSID6024204,DTXSID6024204,Compound_76,Spectra_76
77,150685,CAS_RN: 150-68-5,Monuron,CN(C)C(=O)NC1=CC=C(C=C1)Cl,"InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",BMLIZLVNXIYGCK-UHFFFAOYSA-N,C9H11ClN2O,198.0560,DTXSID0020311,DTXSID0020311,Compound_77,Spectra_77
78,15299997,CAS_RN: 15299-99-7,Napropamide,CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,"InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3",WXZVAROIGSFCFJ-UHFFFAOYSA-N,C17H21NO2,271.1572,DTXSID5024211,DTXSID5024211,Compound_78,Spectra_78
79,34622587,CAS_RN: 34622-58-7,Orbencarb,CCN(CC)C(=O)SCC1=CC=CC=C1Cl,"InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3",LLLFASISUZUJEQ-UHFFFAOYSA-N,C12H16ClNOS,257.0641,DTXSID0058061,DTXSID0058061,Compound_79,Spectra_79
80,26530201,CAS_RN: 26530-20-1,Octhilinone (OIT),CCCCCCCCN1C(=O)C=CS1,"InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3",JPMIIZHYYWMHDT-UHFFFAOYSA-N,C11H19NOS,213.1187,DTXSID1025805,DTXSID1025805,Compound_80,Spectra_80
81,243973208,CAS_RN: 243973-20-8,Pinoxaden,CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)OC(=O)C(C)(C)C)CC)C,"InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3",MGOHCFMYLBAPRN-UHFFFAOYSA-N,C23H32N2O4,400.2362,DTXSID8034823,DTXSID8034823,Compound_81,Spectra_81
82,23103982,CAS_RN: 23103-98-2,Pirimicarb,CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3,YFGYUFNIOHWBOB-UHFFFAOYSA-N,C11H18N4O2,238.1430,DTXSID1032569,DTXSID1032569,Compound_82,Spectra_82
83,67747095,CAS_RN: 67747-09-5,Prochloraz,CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2,"InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3",TVLSRXXIMLFWEO-UHFFFAOYSA-N,C15H16Cl3N3O2,375.0308,DTXSID4024270,DTXSID4024270,Compound_83,Spectra_83
84,1610180,CAS_RN: 1610-18-0,Prometon,CC(C)NC1=NC(=NC(=N1)OC)NC(C)C,"InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",ISEUFVQQFVOBCY-UHFFFAOYSA-N,C10H19N5O,225.1590,DTXSID6022341,DTXSID6022341,Compound_84,Spectra_84
85,7287196,CAS_RN: 7287-19-6,Prometryn,CC(C)NC1=NC(=NC(=N1)SC)NC(C)C,"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",AAEVYOVXGOFMJO-UHFFFAOYSA-N,C10H19N5S,241.1361,DTXSID4024272,DTXSID4024272,Compound_85,Spectra_85
86,1918167,CAS_RN: 1918-16-7,Propachlor,CC(C)N(C1=CC=CC=C1)C(=O)CCl,"InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3",MFOUDYKPLGXPGO-UHFFFAOYSA-N,C11H14ClNO,211.0764,DTXSID4024274,DTXSID4024274,Compound_86,Spectra_86
87,111479051,CAS_RN: 111479-05-1,Propaquizafop,O=C(OCCO\N=C(/C)C)C(Oc3ccc(Oc1nc2ccc(Cl)cc2nc1)cc3)C,"InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3",FROBCXTULYFHEJ-UHFFFAOYSA-N,C22H22ClN3O5,443.1248,-,-,Compound_87,Spectra_87
88,60207901,CAS_RN: 60207-90-1,Propiconazole,CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,"InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3",STJLVHWMYQXCPB-UHFFFAOYSA-N,C15H17Cl2N3O2,341.0698,DTXSID8024280,DTXSID8024280,Compound_88,Spectra_88
89,52888809,CAS_RN: 52888-80-9,Prosulfocarb,CCCN(CCC)C(=O)SCC1=CC=CC=C1,"InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3",NQLVQOSNDJXLKG-UHFFFAOYSA-N,C14H21NOS,251.1344,DTXSID3058119,DTXSID3058119,Compound_89,Spectra_89
90,175013180,CAS_RN: 175013-18-0,Pyraclostrobin,COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,"InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3",HZRSNVGNWUDEFX-UHFFFAOYSA-N,C19H18ClN3O4,387.0986,DTXSID7032638,DTXSID7032638,Compound_90,Spectra_90
91,53112280,CAS_RN: 53112-28-0,Pyrimethanil,CC1=CC(=NC(=N1)NC2=CC=CC=C2)C,"InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)",ZLIBICFPKPWGIZ-UHFFFAOYSA-N,C12H13N3,199.1109,DTXSID8034877,DTXSID8034877,Compound_91,Spectra_91
92,122349,CAS_RN: 122-34-9,Simazine,CCNC1=NC(=NC(=N1)Cl)NCC,"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",ODCWYMIRDDJXKW-UHFFFAOYSA-N,C7H12ClN5,201.0781,DTXSID4021268,DTXSID4021268,Compound_92,Spectra_92
93,673041,CAS_RN: 673-04-1,Simetone,CCNC1=NC(=NC(=N1)OC)NCC,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)",HKAMKLBXTLTVCN-UHFFFAOYSA-N,C8H15N5O,197.1277,DTXSID9042388,DTXSID9042388,Compound_93,Spectra_93
94,118134308,CAS_RN: 118134-30-8,Spiroxamine,CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C,"InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3",PUYXTUJWRLOUCW-UHFFFAOYSA-N,C18H35NO2,297.2668,DTXSID1034212,DTXSID1034212,Compound_94,Spectra_94
95,99105778,CAS_RN: 99105-77-8,Sulcotrione,CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl,"InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3",PQTBTIFWAXVEPB-UHFFFAOYSA-N,C14H13ClO5S,328.0172,DTXSID9058230,DTXSID9058230,Compound_95,Spectra_95
96,107534963,CAS_RN: 107534-96-3,Tebuconazole,CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,"InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3",PXMNMQRDXWABCY-UHFFFAOYSA-N,C16H22ClN3O,307.1451,DTXSID9032113,DTXSID9032113,Compound_96,Spectra_96
97,35256850,CAS_RN: 35256-85-0,Tebutam,CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C,"InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3",RJKCKKDSSSRYCB-UHFFFAOYSA-N,C15H23NO,233.1780,DTXSID5041691,DTXSID5041691,Compound_97,Spectra_97
98,33693048,CAS_RN: 33693-04-8,Terbumetone,CCNC1=NC(=NC(=N1)OC)NC(C)(C)C,"InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",BCQMBFHBDZVHKU-UHFFFAOYSA-N,C10H19N5O,225.1590,DTXSID1042445,DTXSID1042445,Compound_98,Spectra_98
99,886500,CAS_RN: 886-50-0,Terbutryn,CCNC1=NC(=NC(=N1)SC)NC(C)(C)C,"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",IROINLKCQGIITA-UHFFFAOYSA-N,C10H19N5S,241.1361,DTXSID3024318,DTXSID3024318,Compound_99,Spectra_99
100,5915413,CAS_RN: 5915-41-3,Terbuthylazine,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,C9H16ClN5,229.1094,DTXSID4027608,DTXSID4027608,Compound_100,Spectra_100
101,95266403,CAS_RN: 95266-40-3,Trinexapac-ethyl,CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1,"InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3",RVKCCVTVZORVGD-UHFFFAOYSA-N,C13H16O5,252.0998,-,-,Compound_101,Spectra_101
102,57966957,CAS_RN: 57966-95-7,Cymoxanil,N#C/C(=N\OC)C(=O)NC(=O)NCC,"InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+",XERJKGMBORTKEO-VZUCSPMQSA-N,C7H10N4O3,198.0753,DTXSID6032358,DTXSID6032358,Compound_102,Spectra_102
103,51235042,CAS_RN: 51235-04-2,Hexazinone,O=C1/N=C(\N(C(=O)N1C2CCCCC2)C)N(C)C,"InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3",CAWXEEYDBZRFPE-UHFFFAOYSA-N,C12H20N4O2,252.1586,DTXSID4024145,DTXSID4024145,Compound_103,Spectra_103
104,938852,CAS_RN: 938-85-2,1-Methylguanine,O=C2c1c(ncn1)\N=C(/N2C)N,"InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)",RFLVMTUMFYRZCB-UHFFFAOYSA-N,C6H7N5O,165.0651,DTXSID4049377,DTXSID4049377,Compound_104,Spectra_104
105,15763061,CAS_RN: 15763-06-1,1-Methyladenosine,Cn1cnc2c(c1=N)ncn2C3C(C(C(O3)CO)O)O,"InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3",GFYLSDSUCHVORB-UHFFFAOYSA-N,C11H15N5O4,281.1124,-,-,Compound_105,Spectra_105
106,2756856,CAS_RN: 2756-85-6,1-Aminocyclohexanecarboxylic acid,O=C(O)C1(N)CCCCC1,"InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)",WOXWUZCRWJWTRT-UHFFFAOYSA-N,C7H13NO2,143.0946,DTXSID6062626,DTXSID6062626,Compound_106,Spectra_106
107,616046,CAS_RN: 616-04-6,N-Methylhydantoin,O=C1NC(=O)N(C)C1,"InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)",RHYBFKMFHLPQPH-UHFFFAOYSA-N,C4H6N2O2,114.0429,DTXSID90210595,DTXSID90210595,Compound_107,Spectra_107
108,1563662,CAS_RN: 1563-66-2,Carbofuran,O=C(Oc2cccc1c2OC(C1)(C)C)NC,"InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)",DUEPRVBVGDRKAG-UHFFFAOYSA-N,C12H15NO3,221.1052,DTXSID9020249,DTXSID9020249,Compound_108,Spectra_108
109,303388,CAS_RN: 303-38-8,"2,3-Dihydroxybenzoic acid",c1cc(c(c(c1)O)O)C(=O)O,"InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)",GLDQAMYCGOIJDV-UHFFFAOYSA-N,C7H6O4,154.0266,DTXSID70858712,DTXSID70858712,Compound_109,Spectra_109
110,490799,CAS_RN: 490-79-9,Gentisic acid,C1=CC(=C(C=C1O)C(=O)O)O,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",WXTMDXOMEHJXQO-UHFFFAOYSA-N,C7H6O4,154.0266,DTXSID4060078,DTXSID4060078,Compound_110,Spectra_110
111,7568936,CAS_RN: 7568-93-6,Phenylethanolamine,C1=CC=C(C=C1)C(CN)O,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",ULSIYEODSMZIPX-UHFFFAOYSA-N,C8H11NO,137.0841,DTXSID10864094,DTXSID10864094,Compound_111,Spectra_111
112,34105572,CAS_RN: 34105-57-2,"2-Amino-N,N-diethylacetamide",O=C(N(CC)CC)CN,"InChI=1S/C6H14N2O/c1-3-8(4-2)6(9)5-7/h3-5,7H2,1-2H3",CEHVLIKQGJYEJA-UHFFFAOYSA-N,C6H14N2O,130.1106,-,-,Compound_112,Spectra_112
113,118923,CAS_RN: 118-92-3,Anthranilic acid,c1ccc(c(c1)C(=O)O)N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",RWZYAGGXGHYGMB-UHFFFAOYSA-N,C7H7NO2,137.0477,DTXSID8020094,DTXSID8020094,Compound_113,Spectra_113
114,62577,CAS_RN: 62-57-7,2-Aminoisobutyric acid,O=C(O)C(N)(C)C,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",FUOOLUPWFVMBKG-UHFFFAOYSA-N,C4H9NO2,103.0633,DTXSID0058772,DTXSID0058772,Compound_114,Spectra_114
115,5345471,CAS_RN: 5345-47-1,2-Aminonicotinic acid,c1cc(c(nc1)N)C(=O)O,"InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)",KPIVDNYJNOPGBE-UHFFFAOYSA-N,C6H6N2O2,138.0429,DTXSID1063801,DTXSID1063801,Compound_115,Spectra_115
116,95556,CAS_RN: 95-55-6,2-Aminophenol,c1ccc(c(c1)N)O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",CDAWCLOXVUBKRW-UHFFFAOYSA-N,C6H7NO,109.0528,DTXSID8024498,DTXSID8024498,Compound_116,Spectra_116
117,2835816,CAS_RN: 2835-81-6,2-Aminobutyric acid,O=C(O)C(N)CC,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",QWCKQJZIFLGMSD-UHFFFAOYSA-N,C4H9NO2,103.0633,DTXSID90862679,DTXSID90862679,Compound_117,Spectra_117
118,2835065,CAS_RN: 2835-06-5,2-Phenylglycine,c1ccc(cc1)C(C(=O)O)N,"InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)",ZGUNAGUHMKGQNY-UHFFFAOYSA-N,C8H9NO2,151.0633,DTXSID70862455,DTXSID70862455,Compound_118,Spectra_118
119,109068,CAS_RN: 109-06-8,2-Picoline,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",BSKHPKMHTQYZBB-UHFFFAOYSA-N,C6H7N,93.0578,DTXSID9021899,DTXSID9021899,Compound_119,Spectra_119
120,NULL,CAS_RN: NULL,4-Hydroxynordiazepam,Oc1ccc(cc1)C\3=N\CC(=O)Nc2ccc(Cl)cc2/3,"InChI=1S/C15H11ClN2O2/c16-10-3-6-13-12(7-10)15(17-8-14(20)18-13)9-1-4-11(19)5-2-9/h1-7,19H,8H2,(H,18,20)",WVHIBVZUJQMFON-UHFFFAOYSA-N,C15H11ClN2O2,286.0509,-,-,Compound_120,Spectra_120
121,66142812,CAS_RN: 66142-81-2,"2-(4-Bromo-2,5-dimethoxyphenyl)ethylamine",COc1cc(c(cc1Br)OC)CCN,"InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3",YMHOBZXQZVXHBM-UHFFFAOYSA-N,C10H14BrNO2,259.0208,DTXSID10216332,DTXSID10216332,Compound_121,Spectra_121
122,106941257,CAS_RN: 106941-25-7,Adefovir,C(COCP(=O)(O)O)n1cnc2c(N)ncnc12,"InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)",SUPKOOSCJHTBAH-UHFFFAOYSA-N,C8H12N5O4P,273.0627,DTXSID6046214,DTXSID6046214,Compound_122,Spectra_122
123,50679,CAS_RN: 50-67-9,Serotonin,C1=CC2=C(C=C1O)C(=CN2)CCN,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",QZAYGJVTTNCVMB-UHFFFAOYSA-N,C10H12N2O,176.0950,DTXSID8075330,DTXSID8075330,Compound_123,Spectra_123
124,138818,CAS_RN: 138-81-8,"2,3-Bisphospho-D-glyceric acid",O=P(O)(OC(C(=O)O)COP(=O)(O)O)O,"InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)",XOHUEYCVLUUEJJ-UHFFFAOYSA-N,C3H8O10P2,265.9593,-,-,Compound_124,Spectra_124
125,332809,CAS_RN: 332-80-9,1-Methylhistidine,CN1C=C(N=C1)CC(C(=O)O)N,"InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)",BRMWTNUJHUMWMS-UHFFFAOYSA-N,C7H11N3O2,169.0851,-,-,Compound_125,Spectra_125
126,708792,CAS_RN: 708-79-2,1-Methyluric acid,CN1C(=O)C2=C(NC(=O)N2)NC1=O,"InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)",QFDRTQONISXGJA-UHFFFAOYSA-N,C6H6N4O3,182.0440,DTXSID70221063,DTXSID70221063,Compound_126,Spectra_126
127,6136374,CAS_RN: 6136-37-4,1-Methylxanthine,O=C2Nc1ncnc1C(=O)N2C,"InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",MVOYJPOZRLFTCP-UHFFFAOYSA-N,C6H6N4O2,166.0491,DTXSID30210271,DTXSID30210271,Compound_127,Spectra_127
128,681572,CAS_RN: 681-57-2,"2,2-Dimethylglutaric acid",CC(C)(CCC(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)",BTUDGPVTCYNYLK-UHFFFAOYSA-N,C7H12O4,160.0736,DTXSID6021585,DTXSID6021585,Compound_128,Spectra_128
129,597433,CAS_RN: 597-43-3,"2,2-Dimethylsuccinic acid",CC(C)(CC(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",GOHPTLYPQCTZSE-UHFFFAOYSA-N,C6H10O4,146.0579,DTXSID6021581,DTXSID6021581,Compound_129,Spectra_129
130,431038,CAS_RN: 431-03-8,Diacetyl,CC(=O)C(=O)C,InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3,QSJXEFYPDANLFS-UHFFFAOYSA-N,C4H6O2,86.0368,DTXSID6021583,DTXSID6021583,Compound_130,Spectra_130
131,1194985,CAS_RN: 1194-98-5,"2,5-Dihydroxybenzaldehyde",C1=CC(=C(C=C1O)C=O)O,"InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H",CLFRCXCBWIQVRN-UHFFFAOYSA-N,C7H6O3,138.0317,DTXSID1061601,DTXSID1061601,Compound_131,Spectra_131
132,501940,CAS_RN: 501-94-0,Tyrosol,C1=CC(=CC=C1CCO)O,"InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2",YCCILVSKPBXVIP-UHFFFAOYSA-N,C8H10O2,138.0681,DTXSID8060111,DTXSID8060111,Compound_132,Spectra_132
133,118912,CAS_RN: 118-91-2,2-Chlorobenzoic acid,C1=CC=C(C(=C1)C(=O)O)Cl,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",IKCLCGXPQILATA-UHFFFAOYSA-N,C7H5ClO2,155.9978,DTXSID4024771,DTXSID4024771,Compound_133,Spectra_133
134,2041147,CAS_RN: 2041-14-7,Ciliatine,C(CP(=O)(O)O)N,"InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)",QQVDJLLNRSOCEL-UHFFFAOYSA-N,C2H8NO3P,125.0242,DTXSID10174362,DTXSID10174362,Compound_134,Spectra_134
135,951779,CAS_RN: 951-77-9,2'-Deoxycytidine,C1C(C(OC1N2C=CC(=NC2=O)N)CO)O,"InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)",CKTSBUTUHBMZGZ-UHFFFAOYSA-N,C9H13N3O4,227.0906,-,-,Compound_135,Spectra_135
136,1032651,CAS_RN: 1032-65-1,2'-Deoxycytidine 5'-monophosphate (dCMP),C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O,"InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)",NCMVOABPESMRCP-UHFFFAOYSA-N,C9H14N3O7P,307.0569,-,-,Compound_136,Spectra_136
137,800737,CAS_RN: 800-73-7,2'-Deoxycytidine 5'-diphosphate (dCDP),O=P(O)(O)OP(=O)(O)OCC2OC(N/1C(=O)/N=C(/N)\C=C\1)CC2O,"InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",FTDHDKPUHBLBTL-SHYZEUOFSA-N,C9H15N3O10P2,387.0233,-,-,Compound_137,Spectra_137
138,3106603,CAS_RN: 3106-60-3,1-Methylnicotinamide,C[N+]1=CC=CC(=C1)C(=O)N,"InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1",LDHMAVIPBRSVRG-UHFFFAOYSA-O,C7H8N2O,136.0637,DTXSID10185019,DTXSID10185019,Compound_138,Spectra_138
139,18069175,CAS_RN: 18069-17-5,2-Methylglutaric acid,CC(CCC(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",AQYCMVICBNBXNA-UHFFFAOYSA-N,C6H10O4,146.0579,DTXSID4021632,DTXSID4021632,Compound_139,Spectra_139
140,951780,CAS_RN: 951-78-0,2'-Deoxyuridine,O=C/1NC(=O)N(\C=C\1)C2OC(C(O)C2)CO,"InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1",MXHRCPNRJAMMIM-SHYZEUOFSA-N,C9H12N2O5,228.0746,DTXSID30883621,DTXSID30883621,Compound_140,Spectra_140
141,614755,CAS_RN: 614-75-5,2-Hydroxyphenylacetic acid,C1=CC=C(C(=C1)CC(=O)O)O,"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",CCVYRRGZDBSHFU-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID1060633,DTXSID1060633,Compound_141,Spectra_141
142,1078611,CAS_RN: 1078-61-1,"3,4-Dihydroxyphenylpropionic acid",C1=CC(=C(C=C1CCC(=O)O)O)O,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",DZAUWHJDUNRCTF-UHFFFAOYSA-N,C9H10O4,182.0579,-,-,Compound_142,Spectra_142
143,537735,CAS_RN: 537-73-5,Isoferulic acid,COc1ccc(cc1O)/C=C/C(=O)O,"InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",QURCVMIEKCOAJU-HWKANZROSA-N,C10H10O4,194.0579,-,-,Compound_143,Spectra_143
144,99503,CAS_RN: 99-50-3,Protocatechuic acid,C1=CC(=C(C=C1C(=O)O)O)O,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",YQUVCSBJEUQKSH-UHFFFAOYSA-N,C7H6O4,154.0266,DTXSID4021212,DTXSID4021212,Compound_144,Spectra_144
145,99105,CAS_RN: 99-10-5,"3,5-Dihydroxybenzoic acid",C1=C(C=C(C=C1O)O)C(=O)O,"InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)",UYEMGAFJOZZIFP-UHFFFAOYSA-N,C7H6O4,154.0266,DTXSID8059184,DTXSID8059184,Compound_145,Spectra_145
146,90017,CAS_RN: 90-01-7,2-Hydroxybenzyl alcohol,C1=CC=C(C(=C1)CO)O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",CQRYARSYNCAZFO-UHFFFAOYSA-N,C7H8O2,124.0524,DTXSID9045843,DTXSID9045843,Compound_146,Spectra_146
147,620246,CAS_RN: 620-24-6,3-Hydroxybenzyl alcohol,C1=CC(=CC(=C1)O)CO,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2",OKVJCVWFVRATSG-UHFFFAOYSA-N,C7H8O2,124.0524,DTXSID20211035,DTXSID20211035,Compound_147,Spectra_147
148,99967,CAS_RN: 99-96-7,4-Hydroxybenzoic acid,C1=CC(=CC=C1C(=O)O)O,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",FJKROLUGYXJWQN-UHFFFAOYSA-N,C7H6O3,138.0317,DTXSID3026647,DTXSID3026647,Compound_148,Spectra_148
149,583915,CAS_RN: 583-91-5,2-Hydroxy-4-methylthiobutanoic acid,CSCCC(C(=O)O)O,"InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)",ONFOSYPQQXJWGS-UHFFFAOYSA-N,C5H10O3S,150.0351,DTXSID50862236,DTXSID50862236,Compound_149,Spectra_149
150,617312,CAS_RN: 617-31-2,2-Hydroxyvaleric acid,CCCC(C(=O)O)O,"InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)",JRHWHSJDIILJAT-UHFFFAOYSA-N,C5H10O3,118.0630,-,-,Compound_150,Spectra_150
151,4026180,CAS_RN: 4026-18-0,2-Hydroxyisovaleric acid,CC(C)C(C(=O)O)O,"InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)",NGEWQZIDQIYUNV-UHFFFAOYSA-N,C5H10O3,118.0630,-,-,Compound_151,Spectra_151
152,3739308,CAS_RN: 3739-30-8,2-Hydroxy-2-methylbutyric acid,CCC(C)(C(=O)O)O,"InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)",MBIQENSCDNJOIY-UHFFFAOYSA-N,C5H10O3,118.0630,-,-,Compound_152,Spectra_152
153,6064637,CAS_RN: 6064-63-7,2-Hydroxycaproic acid,CCCCC(C(=O)O)O,"InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)",NYHNVHGFPZAZGA-UHFFFAOYSA-N,C6H12O3,132.0786,-,-,Compound_153,Spectra_153
154,3237443,CAS_RN: 3237-44-3,2-Isopropylmalic acid,CC(C)C(CC(=O)O)(C(=O)O)O,"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)",BITYXLXUCSKTJS-UHFFFAOYSA-N,C7H12O5,176.0685,-,-,Compound_154,Spectra_154
155,515946,CAS_RN: 515-94-6,"2,3-Diaminopropionic acid",C(C(C(=O)O)N)N,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",PECYZEOJVXMISF-UHFFFAOYSA-N,C3H8N2O2,104.0586,-,-,Compound_155,Spectra_155
156,89861,CAS_RN: 89-86-1,"2,4-Dihydroxybenzoic acid",C1=CC(=C(C=C1O)O)C(=O)O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",UIAFKZKHHVMJGS-UHFFFAOYSA-N,C7H6O4,154.0266,DTXSID0025074,DTXSID0025074,Compound_156,Spectra_156
157,86953,CAS_RN: 86-95-3,"2,4-Quinolinediol",C1=CC=C2C(=C1)C(=CC(=O)N2)O,"InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)",HDHQZCHIXUUSMK-UHFFFAOYSA-N,C9H7NO2,161.0477,DTXSID8058950,DTXSID8058950,Compound_157,Spectra_157
158,14375452,CAS_RN: 14375-45-2,(±)-Abscisic acid,CC1=CC(=O)CC(C1(/C=C/C(=C/C(=O)O)/C)O)(C)C,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+",JLIDBLDQVAYHNE-WEYXYWBQSA-N,C15H20O4,264.1362,-,-,Compound_158,Spectra_158
159,958098,CAS_RN: 958-09-8,2'-Deoxyadenosine,n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N,"InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1",OLXZPDWKRNYJJZ-RRKCRQDMSA-N,C10H13N5O3,251.1018,DTXSID10883624,DTXSID10883624,Compound_159,Spectra_159
160,362072,CAS_RN: 362-07-2,2-Methoxyestradiol,Oc1cc4c(cc1OC)C3CCC2(C(CCC2O)C3CC4)C,"InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3",CQOQDQWUFQDJMK-UHFFFAOYSA-N,C19H26O3,302.1882,-,-,Compound_160,Spectra_160
161,362083,CAS_RN: 362-08-3,2-Methoxyestrone,O=C4C3(CCC2c1cc(OC)c(O)cc1CCC2C3CC4)C,"InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1",WHEUWNKSCXYKBU-QPWUGHHJSA-N,C19H24O3,300.1725,-,-,Compound_161,Spectra_161
162,88142,CAS_RN: 88-14-2,2-Furoic acid,C1=COC(=C1)C(=O)O,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",SMNDYUVBFMFKNZ-UHFFFAOYSA-N,C5H4O3,112.0160,DTXSID6041420,DTXSID6041420,Compound_162,Spectra_162
163,2140774,CAS_RN: 2140-77-4,N2-Methylguanosine,O=C3/N=C(/NC)Nc1c3ncn1C2OC(C(O)C2O)CO,"InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1",SLEHROROQDYRAW-KQYNXXCUSA-N,C11H15N5O5,297.1073,-,-,Compound_163,Spectra_163
164,2140718,CAS_RN: 2140-71-8,2'-O-Methylguanosine,O=C3/N=C(/N)Nc1c3ncn1C2OC(C(O)C2OC)CO,"InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1",OVYNGSFVYRPRCG-KQYNXXCUSA-N,C11H15N5O5,297.1073,DTXSID80175669,DTXSID80175669,Compound_164,Spectra_164
165,42013207,CAS_RN: 42013-20-7,2-Methylhippuric acid,CC1=CC=CC=C1C(=O)NCC(=O)O,"InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)",YOEBAVRJHRCKRE-UHFFFAOYSA-N,C10H11NO3,193.0739,DTXSID60194818,DTXSID60194818,Compound_165,Spectra_165
166,27115497,CAS_RN: 27115-49-7,3-Methylhippuric acid,O=C(c1cc(ccc1)C)NCC(=O)O,"InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)",YKAKNMHEIJUKEX-UHFFFAOYSA-N,C10H11NO3,193.0739,DTXSID90181579,DTXSID90181579,Compound_166,Spectra_166
167,27115500,CAS_RN: 27115-50-0,4-Methylhippuric acid,CC1=CC=C(C=C1)C(=O)NCC(=O)O,"InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)",NRSCPTLHWVWLLH-UHFFFAOYSA-N,C10H11NO3,193.0739,DTXSID00181580,DTXSID00181580,Compound_167,Spectra_167
168,614608,CAS_RN: 614-60-8,2-Hydroxycinnamic acid,c1ccc(c(c1)/C=C/C(=O)O)O,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",PMOWTIHVNWZYFI-AATRIKPKSA-N,C9H8O3,164.0473,DTXSID10883240,DTXSID10883240,Compound_168,Spectra_168
169,578392,CAS_RN: 578-39-2,4-Hydroxy-2-methylbenzoic acid,CC1=C(C=CC(=C1)O)C(=O)O,"InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",BBMFSGOFUHEVNP-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID10206490,DTXSID10206490,Compound_169,Spectra_169
170,499763,CAS_RN: 499-76-3,4-Hydroxy-3-methylbenzoic acid,CC1=C(C=CC(=C1)C(=O)O)O,"InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)",LTFHNKUKQYVHDX-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID50198148,DTXSID50198148,Compound_170,Spectra_170
171,27828713,CAS_RN: 27828-71-3,5-Hydroxynicotinic acid,C1=C(C=NC=C1O)C(=O)O,"InChI=1S/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10)",ATTDCVLRGFEHEO-UHFFFAOYSA-N,C6H5NO3,139.0269,DTXSID50182143,DTXSID50182143,Compound_171,Spectra_171
172,5006666,CAS_RN: 5006-66-6,6-Hydroxynicotinic acid,O=C(O)/C1=C/NC(=O)/C=C1,"InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)",BLHCMGRVFXRYRN-UHFFFAOYSA-N,C6H5NO3,139.0269,DTXSID0057754,DTXSID0057754,Compound_172,Spectra_172
173,7418657,CAS_RN: 7418-65-7,4-Aminonicotinic acid,C1=CN=CC(=C1N)C(=O)O,"InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10)",IASBMUIXBJNMDW-UHFFFAOYSA-N,C6H6N2O2,138.0429,DTXSID00313061,DTXSID00313061,Compound_173,Spectra_173
174,24242191,CAS_RN: 24242-19-1,5-Aminonicotinic acid,C1=C(C=NC=C1N)C(=O)O,"InChI=1S/C6H6N2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,7H2,(H,9,10)",BYIORJAACCWFPU-UHFFFAOYSA-N,C6H6N2O2,138.0429,DTXSID70326623,DTXSID70326623,Compound_174,Spectra_174
175,3167495,CAS_RN: 3167-49-5,6-Aminonicotinic acid,C1=CC(=NC=C1C(=O)O)N,"InChI=1S/C6H6N2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)",ZCIFWRHIEBXBOY-UHFFFAOYSA-N,C6H6N2O2,138.0429,DTXSID6062882,DTXSID6062882,Compound_175,Spectra_175
176,154585,CAS_RN: 154-58-5,"1,5-Anhydro-D-glucitol",OC1C(OCC(O)C1O)CO,"InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1",MPCAJMNYNOGXPB-SLPGGIOYSA-N,C6H12O5,164.0685,-,-,Compound_176,Spectra_176
177,609712,CAS_RN: 609-71-2,2-Hydroxynicotinic acid,O=C(O)\C1=C\C=C/NC1=O,"InChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)",UEYQJQVBUVAELZ-UHFFFAOYSA-N,C6H5NO3,139.0269,DTXSID20209735,DTXSID20209735,Compound_177,Spectra_177
178,583926,CAS_RN: 583-92-6,2-Keto-4-methylthiobutyric acid,CSCCC(=O)C(=O)O,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)",SXFSQZDSUWACKX-UHFFFAOYSA-N,C5H8O3S,148.0194,DTXSID50207027,DTXSID50207027,Compound_178,Spectra_178
179,58539654,CAS_RN: 58539-65-4,2-Methylnicotinamide,CC1=C(C=CC=N1)C(=O)N,"InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10)",JRYYVMDEUJQWRO-UHFFFAOYSA-N,C7H8N2O,136.0637,DTXSID80482082,DTXSID80482082,Compound_179,Spectra_179
180,600180,CAS_RN: 600-18-0,2-Oxobutyric acid,CCC(=O)C(=O)O,"InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)",TYEYBOSBBBHJIV-UHFFFAOYSA-N,C4H6O3,102.0317,DTXSID9060524,DTXSID9060524,Compound_180,Spectra_180
181,13115430,CAS_RN: 13115-43-0,2-Pyridylacetic acid,C1=CC=NC(=C1)CC(=O)O,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)",BPSNETAIJADFTO-UHFFFAOYSA-N,C7H7NO2,137.0477,-,-,Compound_181,Spectra_181
182,526556,CAS_RN: 526-55-6,3-(2-Hydroxyethyl)indole,C1=CC=C2C(=C1)C(=CN2)CCO,"InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2",MBBOMCVGYCRMEA-UHFFFAOYSA-N,C10H11NO,161.0841,DTXSID2060173,DTXSID2060173,Compound_182,Spectra_182
183,501973,CAS_RN: 501-97-3,3-(4-Hydroxyphenyl)propionic acid,C1=CC(=CC=C1CCC(=O)O)O,"InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)",NMHMNPHRMNGLLB-UHFFFAOYSA-N,C9H10O3,166.0630,DTXSID2075427,DTXSID2075427,Compound_183,Spectra_183
184,4839467,CAS_RN: 4839-46-7,"3,3-Dimethylglutaric acid",CC(C)(CC(=O)O)CC(=O)O,"InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",DUHQIGLHYXLKAE-UHFFFAOYSA-N,C7H12O4,160.0736,DTXSID9063617,DTXSID9063617,Compound_184,Spectra_184
185,7134090,CAS_RN: 7134-09-0,"3,4-Dihydroxybenzenesulfonic acid",C1=CC(=C(C=C1S(=O)(=O)O)O)O,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",LTPDITOEDOAWRU-UHFFFAOYSA-N,C6H6O5S,189.9936,DTXSID00221536,DTXSID00221536,Compound_185,Spectra_185
186,102329,CAS_RN: 102-32-9,"3,4-Dihydroxyphenylacetic acid",C1=CC(=C(C=C1CC(=O)O)O)O,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",CFFZDZCDUFSOFZ-UHFFFAOYSA-N,C8H8O4,168.0423,DTXSID9074430,DTXSID9074430,Compound_186,Spectra_186
187,3343199,CAS_RN: 3343-19-9,"3,4-Dihydroxyphenylglycol",C1=CC(=C(C=C1C(CO)O)O)O,"InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2",MTVWFVDWRVYDOR-UHFFFAOYSA-N,C8H10O4,170.0579,-,-,Compound_187,Spectra_187
188,146255665,CAS_RN: 146255-66-5,"3,5-Dihydroxyphenylglycine",C1=C(C=C(C=C1O)O)C(C(=O)O)N,"InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)",HOOWCUZPEFNHDT-UHFFFAOYSA-N,C8H9NO4,183.0532,-,-,Compound_188,Spectra_188
189,13087495,CAS_RN: 13087-49-5,"3,7-Dimethyluric acid",CN1C2=C(NC1=O)N(C(=O)NC2=O)C,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)",HMLZLHKHNBLLJD-UHFFFAOYSA-N,C7H8N4O3,196.0596,DTXSID10156769,DTXSID10156769,Compound_189,Spectra_189
190,6049543,CAS_RN: 6049-54-3,3-Amino-3-(4-hydroxyphenyl)propanoic acid,C1=CC(=CC=C1C(CC(=O)O)N)O,"InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",JYPHNHPXFNEZBR-UHFFFAOYSA-N,C9H11NO3,181.0739,-,-,Compound_190,Spectra_190
191,591275,CAS_RN: 591-27-5,3-Aminophenol,C1=CC(=CC(=C1)O)N,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",CWLKGDAVCFYWJK-UHFFFAOYSA-N,C6H7NO,109.0528,DTXSID3024497,DTXSID3024497,Compound_191,Spectra_191
192,570230,CAS_RN: 570-23-0,3-Aminosalicylic acid,C1=CC(=C(C(=C1)N)O)C(=O)O,"InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)",IQGMRVWUTCYCST-UHFFFAOYSA-N,C7H7NO3,153.0426,-,-,Compound_192,Spectra_192
193,516552,CAS_RN: 516-55-2,3β-Hydroxy-5α-pregnan-20-one,O=C(C)C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1",AURFZBICLPNKBZ-FZCSVUEKSA-N,C21H34O2,318.2559,-,-,Compound_193,Spectra_193
194,84219,CAS_RN: 84-21-9,3'-Adenosine monophosphate (3'-AMP),O=P(O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3O)CO,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",LNQVTSROQXJCDD-KQYNXXCUSA-N,C10H14N5O7P,347.0631,DTXSID40876084,DTXSID40876084,Compound_194,Spectra_194
195,53430,CAS_RN: 53-43-0,Dehydroepiandrosterone (DHEA),CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1",FMGSKLZLMKYGDP-USOAJAOKSA-N,C19H28O2,288.2089,DTXSID4020379,DTXSID4020379,Compound_195,Spectra_195
196,625081,CAS_RN: 625-08-1,3-Hydroxy-3-methylbutanoic acid,CC(C)(CC(=O)O)O,"InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)",AXFYFNCPONWUHW-UHFFFAOYSA-N,C5H10O3,118.0630,DTXSID20211535,DTXSID20211535,Compound_196,Spectra_196
197,473869,CAS_RN: 473-86-9,2-Methyl-3-hydroxybutyric acid,CC(C(C)O)C(=O)O,"InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)",VEXDRERIMPLZLU-UHFFFAOYSA-N,C5H10O3,118.0630,-,-,Compound_197,Spectra_197
198,548936,CAS_RN: 548-93-6,3-Hydroxyanthranilic acid,C1=CC(=C(C(=C1)O)N)C(=O)O,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",WJXSWCUQABXPFS-UHFFFAOYSA-N,C7H7NO3,153.0426,DTXSID40203290,DTXSID40203290,Compound_198,Spectra_198
199,300856,CAS_RN: 300-85-6,3-Hydroxybutyric acid,CC(CC(=O)O)O,"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)",WHBMMWSBFZVSSR-UHFFFAOYSA-N,C4H8O3,104.0473,DTXSID60859511,DTXSID60859511,Compound_199,Spectra_199
200,5561875,CAS_RN: 5561-87-5,3-Hydroxydecanoic acid,CCCCCCCC(CC(=O)O)O,"InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)",FYSSBMZUBSBFJL-UHFFFAOYSA-N,C10H20O3,188.1412,-,-,Compound_200,Spectra_200
201,17119152,CAS_RN: 17119-15-2,3-Hydroxymandelic acid,C1=CC(=CC(=C1)O)C(C(=O)O)O,"InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)",OLSDAJRAVOVKLG-UHFFFAOYSA-N,C8H8O4,168.0423,-,-,Compound_201,Spectra_201
202,621374,CAS_RN: 621-37-4,3-Hydroxyphenylacetic acid,C1=CC(=CC(=C1)O)CC(=O)O,"InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",FVMDYYGIDFPZAX-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID90211148,DTXSID90211148,Compound_202,Spectra_202
203,10237771,CAS_RN: 10237-77-1,3-Hydroxyvaleric acid,CCC(CC(=O)O)O,"InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)",REKYPYSUBKSCAT-UHFFFAOYSA-N,C5H10O3,118.0630,-,-,Compound_203,Spectra_203
204,16048898,CAS_RN: 16048-89-8,3-Isopropylmalic acid,CC(C)C(C(C(=O)O)O)C(=O)O,"InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)",RNQHMTFBUSSBJQ-UHFFFAOYSA-N,C7H12O5,176.0685,DTXSID30274257,DTXSID30274257,Compound_204,Spectra_204
205,874248,CAS_RN: 874-24-8,3-Hydroxypicolinic acid,C1=CC(=C(N=C1)C(=O)O)O,"InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)",BRARRAHGNDUELT-UHFFFAOYSA-N,C6H5NO3,139.0269,DTXSID80236320,DTXSID80236320,Compound_205,Spectra_205
206,771517,CAS_RN: 771-51-7,3-Indoleacetonitrile,C1=CC=C2C(=C1)C(=CN2)CC#N,"InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2",DMCPFOBLJMLSNX-UHFFFAOYSA-N,C10H8N2,156.0687,DTXSID5061118,DTXSID5061118,Compound_206,Spectra_206
207,1798090,CAS_RN: 1798-09-0,3-Methoxyphenylacetic acid,COC1=CC=CC(=C1)CC(=O)O,"InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",LEGPZHPSIPPYIO-UHFFFAOYSA-N,C9H10O3,166.0630,DTXSID70170865,DTXSID70170865,Compound_207,Spectra_207
208,877225,CAS_RN: 877-22-5,3-Methoxysalicylic acid,COC1=CC=CC(=C1O)C(=O)O,"InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)",AUZQQIPZESHNMG-UHFFFAOYSA-N,C8H8O4,168.0423,DTXSID20236566,DTXSID20236566,Compound_208,Spectra_208
209,3058013,CAS_RN: 3058-01-3,3-Methyladipic acid,CC(CCC(=O)O)CC(=O)O,"InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)",SYEOWUNSTUDKGM-UHFFFAOYSA-N,C7H12O4,160.0736,-,-,Compound_209,Spectra_209
210,33008070,CAS_RN: 33008-07-0,3-Methylcrotonylglycine,CC(=CC(=O)NCC(=O)O)C,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)",PFWQSHXPNKRLIV-UHFFFAOYSA-N,C7H11NO3,157.0739,DTXSID50186641,DTXSID50186641,Compound_210,Spectra_210
211,626517,CAS_RN: 626-51-7,3-Methylglutaric acid,CC(CC(=O)O)CC(=O)O,"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",XJMMNTGIMDZPMU-UHFFFAOYSA-N,C6H10O4,146.0579,DTXSID50211649,DTXSID50211649,Compound_211,Spectra_211
212,644428,CAS_RN: 644-42-8,3-Methylhistamine,CN1C=NC=C1CCN,"InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3",CPAGZVLINCPJEH-UHFFFAOYSA-N,C6H11N3,125.0953,DTXSID10214651,DTXSID10214651,Compound_212,Spectra_212
213,368161,CAS_RN: 368-16-1,3-Methylhistidine,CN1C=NC=C1CC(C(=O)O)N,"InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)",JDHILDINMRGULE-UHFFFAOYSA-N,C7H11N3O2,169.0851,-,-,Compound_213,Spectra_213
214,108996,CAS_RN: 108-99-6,3-Methylpyridine,CC1=CN=CC=C1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",ITQTTZVARXURQS-UHFFFAOYSA-N,C6H7N,93.0578,DTXSID9021897,DTXSID9021897,Compound_214,Spectra_214
215,83341,CAS_RN: 83-34-1,Skatole,CC1=CNC2=CC=CC=C12,"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",ZFRKQXVRDFCRJG-UHFFFAOYSA-N,C9H9N,131.0735,DTXSID8021775,DTXSID8021775,Compound_215,Spectra_215
216,83409,CAS_RN: 83-40-9,3-Methylsalicylic acid,O=C(O)c1cccc(c1O)C,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",WHSXTWFYRGOBGO-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID9038686,DTXSID9038686,Compound_216,Spectra_216
217,1076228,CAS_RN: 1076-22-8,3-Methylxanthine,CN1C2=C(C(=O)NC1=O)NC=N2,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",GMSNIKWWOQHZGF-UHFFFAOYSA-N,C6H6N4O2,166.0491,DTXSID90148107,DTXSID90148107,Compound_217,Spectra_217
218,7170389,CAS_RN: 7170-38-9,3-Phenoxypropionic acid,C1=CC=C(C=C1)OCCC(=O)O,"InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",BUSOTUQRURCMCM-UHFFFAOYSA-N,C9H10O3,166.0630,DTXSID10221921,DTXSID10221921,Compound_218,Spectra_218
219,501815,CAS_RN: 501-81-5,3-Pyridylacetic acid,C1=CC(=CN=C1)CC(=O)O,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)",WGNUNYPERJMVRM-UHFFFAOYSA-N,C7H7NO2,137.0477,DTXSID3060110,DTXSID3060110,Compound_219,Spectra_219
220,4192318,CAS_RN: 4192-31-8,3-Succinoylpyridine,C1=CC(=CN=C1)C(=O)CCC(=O)O,"InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)",JGSUNMCABQUBOY-UHFFFAOYSA-N,C9H9NO3,179.0582,-,-,Compound_220,Spectra_220
221,462884,CAS_RN: 462-88-4,3-Ureidopropionic acid,C(CNC(=O)N)C(=O)O,"InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)",JSJWCHRYRHKBBW-UHFFFAOYSA-N,C4H8N2O3,132.0535,DTXSID60196771,DTXSID60196771,Compound_221,Spectra_221
222,3025965,CAS_RN: 3025-96-5,4-Acetamidobutanoic acid,CC(=O)NCCCC(=O)O,"InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)",UZTFMUBKZQVKLK-UHFFFAOYSA-N,C6H11NO3,145.0739,DTXSID50184344,DTXSID50184344,Compound_222,Spectra_222
223,61789,CAS_RN: 61-78-9,4-Aminohippuric acid,C1=CC(=CC=C1C(=O)NCC(=O)O)N,"InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)",HSMNQINEKMPTIC-UHFFFAOYSA-N,C9H10N2O3,194.0691,DTXSID7022590,DTXSID7022590,Compound_223,Spectra_223
224,150130,CAS_RN: 150-13-0,4-Aminobenzoic acid,C1=CC(=CC=C1C(=O)O)N,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",ALYNCZNDIQEVRV-UHFFFAOYSA-N,C7H7NO2,137.0477,DTXSID6024466,DTXSID6024466,Compound_224,Spectra_224
225,123308,CAS_RN: 123-30-8,4-Aminophenol,C1=CC(=CC=C1N)O,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",PLIKAWJENQZMHA-UHFFFAOYSA-N,C6H7NO,109.0528,DTXSID3024499,DTXSID3024499,Compound_225,Spectra_225
226,99069,CAS_RN: 99-06-9,3-Hydroxybenzoic acid,C1=CC(=CC(=C1)O)C(=O)O,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",IJFXRHURBJZNAO-UHFFFAOYSA-N,C7H6O3,138.0317,DTXSID6021610,DTXSID6021610,Compound_226,Spectra_226
227,940318,CAS_RN: 940-31-8,2-Phenoxypropanoic acid,CC(C(=O)O)OC1=CC=CC=C1,"InChI=1S/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)",SXERGJJQSKIUIC-UHFFFAOYSA-N,C9H10O3,166.0630,DTXSID10870812,DTXSID10870812,Compound_227,Spectra_227
228,3881218,CAS_RN: 3881-21-8,2'-O-Methylinosine,O=C3/N=C\Nc1c3ncn1[C@@H]2O[C@@H]([C@@H](O)[C@H]2OC)CO,"InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1",HPHXOIULGYVAKW-IOSLPCCCSA-N,C11H14N4O5,282.0964,DTXSID00435030,DTXSID00435030,Compound_228,Spectra_228
229,503491,CAS_RN: 503-49-1,3-Hydroxy-3-methylglutaric acid,CC(CC(=O)O)(CC(=O)O)O,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",NPOAOTPXWNWTSH-UHFFFAOYSA-N,C6H10O5,162.0528,DTXSID90198304,DTXSID90198304,Compound_229,Spectra_229
230,63058,CAS_RN: 63-05-8,Androstenedione,O=C4/C=C3/CCC2C(CCC1(C(=O)CCC12)C)C3(C)CC4,"InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1",AEMFNILZOJDQLW-QAGGRKNESA-N,C19H26O2,286.1933,DTXSID8024523,DTXSID8024523,Compound_230,Spectra_230
231,601570,CAS_RN: 601-57-0,Cholest-4-en-3-one,CC(C)CCCC(C)C2CCC1C3CC\C4=C\C(=O)CCC4(C)C3CCC12C,"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1",NYOXRYYXRWJDKP-GYKMGIIDSA-N,C27H44O,384.3392,DTXSID90872379,DTXSID90872379,Compound_231,Spectra_231
232,123079,CAS_RN: 123-07-9,4-Ethylphenol,CCC1=CC=C(C=C1)O,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",HXDOZKJGKXYMEW-UHFFFAOYSA-N,C8H10O,122.0732,DTXSID4021977,DTXSID4021977,Compound_232,Spectra_232
233,463003,CAS_RN: 463-00-3,4-Guanidinobutyric acid,O=C(O)CCC/N=C(/N)N,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",TUHVEAJXIMEOSA-UHFFFAOYSA-N,C5H11N3O2,145.0851,DTXSID50196785,DTXSID50196785,Compound_233,Spectra_233
234,123080,CAS_RN: 123-08-0,4-Hydroxybenzaldehyde,C1=CC(=CC=C1C=O)O,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",RGHHSNMVTDWUBI-UHFFFAOYSA-N,C7H6O2,122.0368,DTXSID8059552,DTXSID8059552,Compound_234,Spectra_234
235,1076386,CAS_RN: 1076-38-6,4-Hydroxycoumarin,C1=CC=C2C(=C1)C(=CC(=O)O2)O,"InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H",VXIXUWQIVKSKSA-UHFFFAOYSA-N,C9H6O3,162.0317,DTXSID8061472,DTXSID8061472,Compound_235,Spectra_235
236,2380941,CAS_RN: 2380-94-1,4-Hydroxyindole,C1=CC2=C(C=CN2)C(=C1)O,"InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H",NLMQHXUGJIAKTH-UHFFFAOYSA-N,C8H7NO,133.0528,DTXSID3057696,DTXSID3057696,Compound_236,Spectra_236
237,1198841,CAS_RN: 1198-84-1,4-Hydroxymandelic acid,C1=CC(=CC=C1C(C(=O)O)O)O,"InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)",YHXHKYRQLYQUIH-UHFFFAOYSA-N,C8H8O4,168.0423,-,-,Compound_237,Spectra_237
238,156387,CAS_RN: 156-38-7,4-Hydroxyphenylacetic acid,C1=CC(=CC=C1CC(=O)O)O,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",XQXPVVBIMDBYFF-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID5059745,DTXSID5059745,Compound_238,Spectra_238
239,2237367,CAS_RN: 2237-36-7,4-Methoxysalicylic acid,COC1=CC(=C(C=C1)C(=O)O)O,"InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",MRIXVKKOHPQOFK-UHFFFAOYSA-N,C8H8O4,168.0423,DTXSID50176906,DTXSID50176906,Compound_239,Spectra_239
240,90335,CAS_RN: 90-33-5,4-Methylumbelliferone,CC1=CC(=O)OC2=C1C=CC(=C2)O,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",HSHNITRMYYLLCV-UHFFFAOYSA-N,C10H8O3,176.0473,DTXSID8025670,DTXSID8025670,Compound_240,Spectra_240
241,17833431,CAS_RN: 17833-43-1,4-Methylumbelliferyl-α-D-glucopyranoside,O=C/2Oc3cc(OC1OC(C(O)C(O)C1O)CO)ccc3\C(=C\2)C,"InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1",YUDPTGPSBJVHCN-JZYAIQKZSA-N,C16H18O8,338.1002,-,-,Compound_241,Spectra_241
242,3316094,CAS_RN: 3316-09-4,4-Nitrocatechol,C1=CC(=C(C=C1[N+](=O)[O-])O)O,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",XJNPNXSISMKQEX-UHFFFAOYSA-N,C6H5NO4,155.0219,DTXSID10186804,DTXSID10186804,Compound_242,Spectra_242
243,100027,CAS_RN: 100-02-7,4-Nitrophenol,C1=CC(=CC=C1[N+](=O)[O-])O,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",BTJIUGUIPKRLHP-UHFFFAOYSA-N,C6H5NO3,139.0269,DTXSID0021834,DTXSID0021834,Compound_243,Spectra_243
244,28356583,CAS_RN: 28356-58-3,4-Pyridineacetic acid,C1=CN=CC=C1CC(=O)O,"InChI=1S/C7H7NO2/c9-7(10)5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)",PAEXAIBDCHBNDC-UHFFFAOYSA-N,C7H7NO2,137.0477,DTXSID1067382,DTXSID1067382,Compound_244,Spectra_244
245,62989337,CAS_RN: 62989-33-7,Tetrahydrobiopterin,O=C2\N=C(/NC=1NCC(NC=12)C(O)C(O)C)N,"InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1",FNKQXYHWGSIFBK-RPDRRWSUSA-N,C9H15N5O3,241.1175,DTXSID1041138,DTXSID1041138,Compound_245,Spectra_245
246,2107768,CAS_RN: 2107-76-8,"5,7-Dihydroxy-4-methylcoumarin",CC1=CC(=O)OC2=CC(=CC(=C12)O)O,"InChI=1S/C10H8O4/c1-5-2-9(13)14-8-4-6(11)3-7(12)10(5)8/h2-4,11-12H,1H3",QNVWGEJMXOQQPM-UHFFFAOYSA-N,C10H8O4,192.0423,DTXSID0025078,DTXSID0025078,Compound_246,Spectra_246
247,566654,CAS_RN: 566-65-4,"5α-Pregnan-3,20-dione",O=C(C)C2C1(CCC4C(C1CC2)CCC3CC(=O)CCC34C)C,"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1",XMRPGKVKISIQBV-BJMCWZGWSA-N,C21H32O2,316.2402,-,-,Compound_247,Spectra_247
248,42037241,CAS_RN: 42037-24-1,5α-Dihydrotestosterone glucuronide,O=C4CC5CCC3C(CC[C@@]2([C@H](O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CCC23)C)[C@@]5(C)CC4,"InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1",CLQMBSSRTBUNDV-CPKOJWPQSA-N,C25H38O8,466.2567,-,-,Compound_248,Spectra_248
249,360974,CAS_RN: 360-97-4,4-Amino-5-imidazolecarboxamide,O=C(N)c1c(ncn1)N,"InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)",DVNYTAVYBRSTGK-UHFFFAOYSA-N,C4H6N4O,126.0542,DTXSID8059891,DTXSID8059891,Compound_249,Spectra_249
250,106605,CAS_RN: 106-60-5,5-Aminolevulinic acid,C(CC(=O)O)C(=O)CN,"InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)",ZGXJTSGNIOSYLO-UHFFFAOYSA-N,C5H9NO3,131.0582,DTXSID8048490,DTXSID8048490,Compound_250,Spectra_250
251,660888,CAS_RN: 660-88-8,5-Aminovaleric acid,C(CCN)CC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",JJMDCOVWQOJGCB-UHFFFAOYSA-N,C5H11NO2,117.0790,DTXSID70216212,DTXSID70216212,Compound_251,Spectra_251
252,61198,CAS_RN: 61-19-8,Adenosine 5'-monophosphate,O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",UDMBCSSLTHHNCD-KQYNXXCUSA-N,C10H14N5O7P,347.0631,DTXSID5022560,DTXSID5022560,Compound_252,Spectra_252
253,2457809,CAS_RN: 2457-80-9,5'-S-Methyl-5'-thioadenosine,n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N,"InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1",WUUGFSXJNOTRMR-IOSLPCCCSA-N,C11H15N5O3S,297.0896,DTXSID20179308,DTXSID20179308,Compound_253,Spectra_253
254,56699,CAS_RN: 56-69-9,5-Hydroxytryptophan,C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N,"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)",LDCYZAJDBXYCGN-UHFFFAOYSA-N,C11H12N2O3,220.0848,-,-,Compound_254,Spectra_254
255,1953544,CAS_RN: 1953-54-4,5-Hydroxyindole,C1=CC2=C(C=CN2)C=C1O,"InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H",LMIQERWZRIFWNZ-UHFFFAOYSA-N,C8H7NO,133.0528,DTXSID00173187,DTXSID00173187,Compound_255,Spectra_255
256,54160,CAS_RN: 54-16-0,5-Hydroxyindole-3-acetic acid,C1=CC2=C(C=C1O)C(=CN2)CC(=O)O,"InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)",DUUGKQCEGZLZNO-UHFFFAOYSA-N,C10H9NO3,191.0582,-,-,Compound_256,Spectra_256
257,6000084,CAS_RN: 6000-08-4,5-Hydroxylysine,O=C(O)C(N)CCC(O)CN,"InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1",YSMODUONRAFBET-AKGZTFGVSA-N,C6H14N2O3,162.1004,-,-,Compound_257,Spectra_257
258,4433403,CAS_RN: 4433-40-3,5-Hydroxymethyluracil,C1=C(C(=O)NC(=O)N1)CO,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)",JDBGXEHEIRGOBU-UHFFFAOYSA-N,C5H6N2O3,142.0378,DTXSID9063455,DTXSID9063455,Compound_258,Spectra_258
259,948710,CAS_RN: 948-71-0,5-Hydroxythiabendazole,C1=CC2=C(C=C1O)NC(=N2)C3=CSC=N3,"InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13)",VNENJHUOPQAPAT-UHFFFAOYSA-N,C10H7N3OS,217.0310,DTXSID90241627,DTXSID90241627,Compound_259,Spectra_259
260,3471316,CAS_RN: 3471-31-6,5-Methoxyindoleacetic acid,COC1=CC2=C(C=C1)NC=C2CC(=O)O,"InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)",COCNDHOPIHDTHK-UHFFFAOYSA-N,C11H11NO3,205.0739,DTXSID70188268,DTXSID70188268,Compound_260,Spectra_260
261,2612024,CAS_RN: 2612-02-4,5-Methoxysalicylic acid,COC1=CC(=C(C=C1)O)C(=O)O,"InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",IZZIWIAOVZOBLF-UHFFFAOYSA-N,C8H8O4,168.0423,DTXSID0062551,DTXSID0062551,Compound_261,Spectra_261
262,134350,CAS_RN: 134-35-0,5-Methyltetrahydrofolic acid,O=C(O)C(NC(=O)c1ccc(cc1)NCC3N(/C2=C(/N/C(=N\C2=O)N)NC3)C)CCC(=O)O,"InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1",ZNOVTXRBGFNYRX-STQMWFEESA-N,C20H25N7O6,459.1866,DTXSID00185583,DTXSID00185583,Compound_262,Spectra_262
263,554018,CAS_RN: 554-01-8,5-Methylcytosine,CC1=CNC(=O)N=C1N,"InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)",LRSASMSXMSNRBT-UHFFFAOYSA-N,C5H7N3O,125.0589,DTXSID50203948,DTXSID50203948,Compound_263,Spectra_263
264,29321991,CAS_RN: 29321-99-1,5-Phospho-α-D-ribose 1-diphosphate,O=P(OC1OC(C(O)C1O)COP(=O)(O)O)(O)OP(=O)(O)O,"InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1",PQGCEDQWHSBAJP-TXICZTDVSA-N,C5H13O14P3,389.9518,-,-,Compound_264,Spectra_264
265,97052,CAS_RN: 97-05-2,5-Sulfosalicylic acid,C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",YCPXWRQRBFJBPZ-UHFFFAOYSA-N,C7H6O6S,217.9885,DTXSID7059145,DTXSID7059145,Compound_265,Spectra_265
266,529840,CAS_RN: 529-84-0,"6,7-Dihydroxy-4-methylcoumarin",CC1=CC(=O)OC2=CC(=C(C=C12)O)O,"InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3",KVOJTUXGYQVLAJ-UHFFFAOYSA-N,C10H8O4,192.0423,DTXSID6060187,DTXSID6060187,Compound_266,Spectra_266
267,60322,CAS_RN: 60-32-2,6-Aminocaproic acid,C(CCC(=O)O)CCN,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",SLXKOJJOQWFEFD-UHFFFAOYSA-N,C6H13NO2,131.0946,DTXSID0020070,DTXSID0020070,Compound_267,Spectra_267
268,22150761,CAS_RN: 22150-76-1,Biopterin,O=C2\N=C(/Nc1ncc(nc12)C(O)C(O)C)N,"InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)",LHQIJBMDNUYRAM-UHFFFAOYSA-N,C9H11N5O3,237.0862,-,-,Compound_268,Spectra_268
269,2208415,CAS_RN: 2208-41-5,6-Hydroxymelatonin,CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)",OMYMRCXOJJZYKE-UHFFFAOYSA-N,C13H16N2O3,248.1161,DTXSID00176577,DTXSID00176577,Compound_269,Spectra_269
270,19621922,CAS_RN: 19621-92-2,6-Hydroxypicolinic acid,O=C(O)\C1=C\C=C/C(=O)N1,"InChI=1S/C6H5NO3/c8-5-3-1-2-4(7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)",VRCWSYYXUCKEED-UHFFFAOYSA-N,C6H5NO3,139.0269,DTXSID10287567,DTXSID10287567,Compound_270,Spectra_270
271,3147646,CAS_RN: 3147-64-6,6-Methoxysalicylic acid,COC1=CC=CC(=C1C(=O)O)O,"InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)",AAUQLHHARJUJEH-UHFFFAOYSA-N,C8H8O4,168.0423,DTXSID60343682,DTXSID60343682,Compound_271,Spectra_271
272,6960221,CAS_RN: 6960-22-1,6-Methylnicotinamide,CC1=NC=C(C=C1)C(=O)N,"InChI=1S/C7H8N2O/c1-5-2-3-6(4-9-5)7(8)10/h2-4H,1H3,(H2,8,10)",IJXDURUAYOKSIS-UHFFFAOYSA-N,C7H8N2O,136.0637,DTXSID00219877,DTXSID00219877,Compound_272,Spectra_272
273,62997,CAS_RN: 62-99-7,6ß-Hydroxytestosterone,O=C4\C=C3/C(C2CCC1(C(CCC1O)C2CC3O)C)(C)CC4,"InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1",XSEGWEUVSZRCBC-ZVBLRVHNSA-N,C19H28O3,304.2038,-,-,Compound_273,Spectra_273
274,1218980,CAS_RN: 1218-98-0,"7,8-Dihydroneopterin",O=C1\N=C(/NC=2NC\C(=N/C1=2)C(O)C(O)CO)N,"InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1",YQIFAMYNGGOTFB-XINAWCOVSA-N,C9H13N5O4,255.0968,DTXSID00153368,DTXSID00153368,Compound_274,Spectra_274
275,2107779,CAS_RN: 2107-77-9,"7,8-Dihydroxy-4-methylcoumarin",CC1=CC(=O)OC2=C1C=CC(=C2O)O,"InChI=1S/C10H8O4/c1-5-4-8(12)14-10-6(5)2-3-7(11)9(10)13/h2-4,11,13H,1H3",NWQBYMPNIJXFNQ-UHFFFAOYSA-N,C10H8O4,192.0423,DTXSID30175295,DTXSID30175295,Compound_275,Spectra_275
276,578767,CAS_RN: 578-76-7,7-Methylguanine,CN1C=NC2=C1C(=O)N=C(N2)N,"InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)",FZWGECJQACGGTI-UHFFFAOYSA-N,C6H7N5O,165.0651,DTXSID9020873,DTXSID9020873,Compound_276,Spectra_276
277,552625,CAS_RN: 552-62-5,7-Methylxanthine,CN1C=NC2=C1C(=O)NC(=O)N2,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",PFWLFWPASULGAN-UHFFFAOYSA-N,C6H6N4O2,166.0491,DTXSID60203696,DTXSID60203696,Compound_277,Spectra_277
278,62839,CAS_RN: 62-83-9,7α-Hydroxytestosterone,O=C3\C=C2\CC(O)C1C4C(C)(CCC1C2(C)CC3)C(O)CC4,"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1",RNCGWYKXAJCOLD-JUKXBMAYSA-N,C19H28O3,304.2038,-,-,Compound_278,Spectra_278
279,55441719,CAS_RN: 55441-71-9,9-Methyluric acid,CN1C2=C(C(=O)NC(=O)N2)NC1=O,"InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)",XJEJWDFDVPDMAS-UHFFFAOYSA-N,C6H6N4O3,182.0440,-,-,Compound_279,Spectra_279
280,1679534,CAS_RN: 1679-53-4,10-Hydroxydecanoic acid,C(CCCCC(=O)O)CCCCO,"InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)",YJCJVMMDTBEITC-UHFFFAOYSA-N,C10H20O3,188.1412,DTXSID10168428,DTXSID10168428,Compound_280,Spectra_280
281,505953,CAS_RN: 505-95-3,12-Hydroxydodecanoic acid,C(CCCCCC(=O)O)CCCCCO,"InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)",ZDHCZVWCTKTBRY-UHFFFAOYSA-N,C12H24O3,216.1725,DTXSID90198521,DTXSID90198521,Compound_281,Spectra_281
282,112845,CAS_RN: 112-84-5,Erucamide,O=C(N)CCCCCCCCCCC\C=C/CCCCCCCC,"InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-",UAUDZVJPLUQNMU-KTKRTIGZSA-N,C22H43NO,337.3345,DTXSID4026929,DTXSID4026929,Compound_282,Spectra_282
283,566767,CAS_RN: 566-76-7,16α-Hydroxyestrone,O=C4C3(CCC2c1ccc(O)cc1CCC2C3CC4O)C,"InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1",WPOCIZJTELRQMF-QFXBJFAPSA-N,C18H22O3,286.1569,-,-,Compound_283,Spectra_283
284,10041062,CAS_RN: 10041-06-2,4'-(Imidazol-1-yl)acetophenone,CC(=O)C1=CC=C(C=C1)N2C=CN=C2,"InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3",GAIQQJIMVVUTQN-UHFFFAOYSA-N,C11H10N2O,186.0793,DTXSID50143259,DTXSID50143259,Compound_284,Spectra_284
285,57636,CAS_RN: 57-63-6,17α-Ethynylestradiol,Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C,"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1",BFPYWIDHMRZLRN-SLHNCBLASA-N,C20H24O2,296.1776,DTXSID5020576,DTXSID5020576,Compound_285,Spectra_285
286,387791,CAS_RN: 387-79-1,17α-Hydroxypregnenolone,O=C(C)C2(O)C1(CCC3C(C1CC2)C/C=C4\C3(CCC(O)C4)C)C,"InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1",JERGUCIJOXJXHF-TVWVXWENSA-N,C21H32O3,332.2351,-,-,Compound_286,Spectra_286
287,604091,CAS_RN: 604-09-1,17α-Hydroxyprogesterone,O=C4\C=C2/C(C1CCC3(C(O)(C(=O)C)CCC3C1CC2)C)(C)CC4,"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1",DBPWSSGDRRHUNT-CEGNMAFCSA-N,C21H30O3,330.2195,-,-,Compound_287,Spectra_287
288,434220,CAS_RN: 434-22-0,19-Nortestosterone,O=C4\C=C3/C(C2CCC1(C(CCC1O)C2CC3)C)CC4,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",NPAGDVCDWIYMMC-IZPLOLCNSA-N,C18H26O2,274.1933,DTXSID7023350,DTXSID7023350,Compound_288,Spectra_288
289,641770,CAS_RN: 641-77-0,21-Deoxycortisol,O=C(C)C3(O)C2(CC(O)C4C1(/C(=C\C(=O)CC1)CCC4C2CC3)C)C,"InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1",LCZBQMKVFQNSJR-UJPCIWJBSA-N,C21H30O4,346.2144,-,-,Compound_289,Spectra_289
290,61007,CAS_RN: 61-00-7,Acepromazine,CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C,"InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3",NOSIYYJFMPDDSA-UHFFFAOYSA-N,C19H22N2OS,326.1453,DTXSID1022552,DTXSID1022552,Compound_290,Spectra_290
291,103902,CAS_RN: 103-90-2,Paracetamol,CC(=O)NC1=CC=C(C=C1)O,"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",RZVAJINKPMORJF-UHFFFAOYSA-N,C8H9NO2,151.0633,DTXSID2020006,DTXSID2020006,Compound_291,Spectra_291
292,16110104,CAS_RN: 16110-10-4,Acetaminophen glucuronide,O=C(Nc2ccc(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C,"InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1",IPROLSVTVHAQLE-BYNIDDHOSA-N,C14H17NO8,327.0954,-,-,Compound_292,Spectra_292
293,13831306,CAS_RN: 13831-30-6,Acetoxyacetic acid,CC(=O)OCC(=O)O,"InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)",MLXDUYUQINCFFV-UHFFFAOYSA-N,C4H6O4,118.0266,DTXSID60160578,DTXSID60160578,Compound_293,Spectra_293
294,135410207,CAS_RN: 135410-20-7,Acetamiprid,C/C(=N\C#N)/N(C)CC1=CN=C(C=C1)Cl,"InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+",WCXDHFDTOYPNIE-RIYZIHGNSA-N,C10H11ClN4,222.0672,DTXSID0034300,DTXSID0034300,Compound_294,Spectra_294
295,52450381,CAS_RN: 52450-38-1,Acetyl-N-formyl-5-methoxykynurenamine,CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O,"InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)",JYWNYMJKURVPFH-UHFFFAOYSA-N,C13H16N2O4,264.1110,DTXSID90200451,DTXSID90200451,Compound_295,Spectra_295
296,73245,CAS_RN: 73-24-5,Adenine,C1=NC2=NC=NC2=C(N1)N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",GFFGJBXGBJISGV-UHFFFAOYSA-N,C5H5N5,135.0545,DTXSID6022557,DTXSID6022557,Compound_296,Spectra_296
297,58617,CAS_RN: 58-61-7,Adenosine,n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",OIRDTQYFTABQOQ-KQYNXXCUSA-N,C10H13N5O4,267.0968,DTXSID1022558,DTXSID1022558,Compound_297,Spectra_297
298,58640,CAS_RN: 58-64-0,Adenosine diphosphate (ADP),C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",XTWYTFMLZFPYCI-KQYNXXCUSA-N,C10H15N5O10P2,427.0294,DTXSID60883210,DTXSID60883210,Compound_298,Spectra_298
299,7643756,CAS_RN: 7643-75-6,L-(-)-Arabitol,C(C(C(C(CO)O)O)O)O,"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1",HEBKCHPVOIAQTA-IMJSIDKUSA-N,C5H12O5,152.0685,DTXSID30884411,DTXSID30884411,Compound_299,Spectra_299
300,1162658,CAS_RN: 1162-65-8,Aflatoxin B1,COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1,"InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3",OQIQSTLJSLGHID-UHFFFAOYSA-N,C17H12O6,312.0634,DTXSID9020035,DTXSID9020035,Compound_300,Spectra_300
301,1165395,CAS_RN: 1165-39-5,Aflatoxin G1,COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1,"InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1",XWIYFDMXXLINPU-WNWIJWBNSA-N,C17H12O7,328.0583,-,-,Compound_301,Spectra_301
302,7241987,CAS_RN: 7241-98-7,Aflatoxin G2,O=C/4Oc3c1c(OC2OCCC12)cc(OC)c3\C5=C\4C(=O)OCC5,"InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1",WPCVRWVBBXIRMA-WNWIJWBNSA-N,C17H14O7,330.0740,-,-,Compound_302,Spectra_302
303,306605,CAS_RN: 306-60-5,Agmatine,C(CCNC(=N)N)CN,"InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)",QYPPJABKJHAVHS-UHFFFAOYSA-N,C5H14N4,130.1218,DTXSID0040961,DTXSID0040961,Compound_303,Spectra_303
304,2627692,CAS_RN: 2627-69-2,Acadesine,O=C(c1ncn(c1N)C2OC(C(O)C2O)CO)N,"InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1",RTRQQBHATOEIAF-UUOKFMHZSA-N,C9H14N4O5,258.0964,DTXSID5046015,DTXSID5046015,Compound_304,Spectra_304
305,328507,CAS_RN: 328-50-7,2-Oxoglutaric acid,C(CC(=O)O)C(=O)C(=O)O,"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",KPGXRSRHYNQIFN-UHFFFAOYSA-N,C5H6O5,146.0215,DTXSID5033179,DTXSID5033179,Compound_305,Spectra_305
306,6986909,CAS_RN: 6986-90-9,α-Methylhistamine,CC(CC1=CN=CN1)N,"InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)",XNQIOISZPFVUFG-UHFFFAOYSA-N,C6H11N3,125.0953,-,-,Compound_306,Spectra_306
307,52391,CAS_RN: 52-39-1,Aldosterone,O=C(CO)C3C2(C=O)CC(O)C4C1(/C(=C\C(=O)CC1)CCC4C2CC3)C,"InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1",PQSUYGKTWSAVDQ-ZVIOFETBSA-N,C21H28O5,360.1937,DTXSID7022419,DTXSID7022419,Compound_307,Spectra_307
308,3061889,CAS_RN: 3061-88-9,Alanyltyrosine,O=C(O)C(NC(=O)C(N)C)Cc1ccc(O)cc1,"InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1",ALZVPLKYDKJKQU-XVKPBYJWSA-N,C12H16N2O4,252.1110,DTXSID00184677,DTXSID00184677,Compound_308,Spectra_308
309,50715,CAS_RN: 50-71-5,Alloxan,C1(=O)C(=O)NC(=O)NC1=O,"InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)",HIMXGTXNXJYFGB-UHFFFAOYSA-N,C4H2N2O4,142.0015,DTXSID5044946,DTXSID5044946,Compound_309,Spectra_309
310,329657,CAS_RN: 329-65-7,Epinephrine,Oc1ccc(cc1O)C(O)CNC,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",UCTWMZQNUQWSLP-VIFPVBQESA-N,C9H13NO3,183.0895,-,-,Compound_310,Spectra_310
311,828013,CAS_RN: 828-01-3,3-Phenyllactic acid,C1=CC=C(C=C1)CC(C(=O)O)O,"InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)",VOXXWSYKYCBWHO-UHFFFAOYSA-N,C9H10O3,166.0630,DTXSID30862436,DTXSID30862436,Compound_311,Spectra_311
312,306230,CAS_RN: 306-23-0,DL-4-Hydroxyphenyllactic acid,C1=CC(=CC=C1CC(C(=O)O)O)O,"InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)",JVGVDSSUAVXRDY-UHFFFAOYSA-N,C9H10O4,182.0579,-,-,Compound_312,Spectra_312
313,1210839,CAS_RN: 1210-83-9,N-Acetylserotonin,CC(=O)NCCC1=CNC2=C1C=C(C=C2)O,"InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)",MVAWJSIDNICKHF-UHFFFAOYSA-N,C12H14N2O2,218.1055,DTXSID00153106,DTXSID00153106,Compound_313,Spectra_313
314,2901759,CAS_RN: 2901-75-9,N-Acetyl-L-phenylalanine,O=C(O)C(NC(=O)C)Cc1ccccc1,"InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1",CBQJSKKFNMDLON-JTQLQIEISA-N,C11H13NO3,207.0895,DTXSID3045697,DTXSID3045697,Compound_314,Spectra_314
315,537553,CAS_RN: 537-55-3,N-Acetyl-L-tyrosine,O=C(O)C(NC(=O)C)Cc1ccc(O)cc1,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1",CAHKINHBCWCHCF-JTQLQIEISA-N,C11H13NO4,223.0845,DTXSID7046045,DTXSID7046045,Compound_315,Spectra_315
316,673494,CAS_RN: 673-49-4,N-Acetylhistamine,O=C(NCCc1cncn1)C,"InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)",XJWPISBUKWZALE-UHFFFAOYSA-N,C7H11N3O,153.0902,DTXSID40217670,DTXSID40217670,Compound_316,Spectra_316
317,673507,CAS_RN: 673-50-7,N-Methylhistamine,CNCCC1=CN=CN1,"InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)",PHSPJQZRQAJPPF-UHFFFAOYSA-N,C6H11N3,125.0953,DTXSID00217671,DTXSID00217671,Compound_317,Spectra_317
318,138658,CAS_RN: 138-65-8,Norepinephrine,Oc1ccc(cc1O)C(O)CN,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",SFLSHLFXELFNJZ-QMMMGPOBSA-N,C8H11NO3,169.0739,-,-,Compound_318,Spectra_318
319,1077287,CAS_RN: 1077-28-7,Lipoic acid,C1CSSC1CCCCC(=O)O,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1",AGBQKNBQESQNJD-SSDOTTSWSA-N,C8H14O2S2,206.0435,DTXSID20152651,DTXSID20152651,Compound_319,Spectra_319
320,542325,CAS_RN: 542-32-5,2-Aminoadipic acid,C(CC(C(=O)O)N)CC(=O)O,"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)",OYIFNHCXNCRBQI-UHFFFAOYSA-N,C6H11NO4,161.0688,DTXSID90862154,DTXSID90862154,Compound_320,Spectra_320
321,16555774,CAS_RN: 16555-77-4,α-Hydroxyhippuric acid,C1=CC=C(C=C1)C(=O)NC(C(=O)O)O,"InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)",GCWCVCCEIQXUQU-UHFFFAOYSA-N,C9H9NO4,195.0532,-,-,Compound_321,Spectra_321
322,1852433,CAS_RN: 1852-43-3,Androsterone glucuronide,O=C5C4(C)CCC3C(CCC2CC(OC1OC(C(=O)O)C(O)C(O)C1O)CCC23C)C4CC5,"InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1",VFUIRAVTUVCQTF-BSOWLZGZSA-N,C25H38O8,466.2567,-,-,Compound_322,Spectra_322
323,1686142,CAS_RN: 1686-14-2,α-Pinene-2-oxide,CC1(C2CC1C3(C(C2)O3)C)C,"InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3",NQFUSWIGRKFAHK-UHFFFAOYSA-N,C10H16O,152.1201,DTXSID5051781,DTXSID5051781,Compound_323,Spectra_323
324,NULL,CAS_RN: NULL,Argininosuccinic acid,O=C(O)C(N)CCC/N=C(/NC(C(=O)O)CC(=O)O)N,"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1",KDZOASGQNOPSCU-WDSKDSINSA-N,C10H18N4O6,290.1226,DTXSID80178574,DTXSID80178574,Compound_324,Spectra_324
325,50817,CAS_RN: 50-81-7,Ascorbic acid,C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",CIWBSHSKHKDKBQ-JLAZNSOCSA-N,C6H8O6,176.0321,DTXSID5020106,DTXSID5020106,Compound_325,Spectra_325
326,3130878,CAS_RN: 3130-87-8,Asparagine,C(C(C(=O)O)N)C(=N)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",DCXYFEDJOCDNAF-REOHCLBHSA-N,C4H8N2O3,132.0535,DTXSID30859927,DTXSID30859927,Compound_326,Spectra_326
327,13433095,CAS_RN: 13433-09-5,α-Aspartylphenylalanine,C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N,"InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1",YZQCXOFQZKCETR-UWVGGRQHSA-N,C13H16N2O5,280.1059,-,-,Compound_327,Spectra_327
328,59029,CAS_RN: 59-02-9,D-α-Tocopherol,CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",GVJHHUAWPYXKBD-IEOSBIPESA-N,C29H50O2,430.3811,DTXSID0026339,DTXSID0026339,Compound_328,Spectra_328
329,51558,CAS_RN: 51-55-8,Atropine,CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3",RKUNBYITZUJHSG-UHFFFAOYSA-N,C17H23NO3,289.1678,-,-,Compound_329,Spectra_329
330,56655,CAS_RN: 56-65-5,Adenosine triphosphate (ATP),O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",ZKHQWZAMYRWXGA-KQYNXXCUSA-N,C10H16N5O13P3,506.9957,DTXSID6022559,DTXSID6022559,Compound_330,Spectra_330
331,123999,CAS_RN: 123-99-9,Azelaic acid,C(CCCC(=O)O)CCCC(=O)O,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",BDJRBEYXGGNYIS-UHFFFAOYSA-N,C9H16O4,188.1049,DTXSID8021640,DTXSID8021640,Compound_331,Spectra_331
332,65850,CAS_RN: 65-85-0,Benzoic acid,C1=CC=C(C=C1)C(=O)O,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",WPYMKLBDIGXBTP-UHFFFAOYSA-N,C7H6O2,122.0368,DTXSID6020143,DTXSID6020143,Compound_332,Spectra_332
333,1445074,CAS_RN: 1445-07-4,Pseudouridine,C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1",PTJWIQPHWPFNBW-GBNDHIKLSA-N,C9H12N2O6,244.0695,-,-,Compound_333,Spectra_333
334,635654,CAS_RN: 635-65-4,Bilirubin,CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C,"InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-",BPYKTIZUTYGOLE-IFADSCNNSA-N,C33H36N4O6,584.2635,DTXSID90239827,DTXSID90239827,Compound_334,Spectra_334
335,576192,CAS_RN: 576-19-2,Biocytin,O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCC(C(=O)O)N,"InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1",BAQMYDQNMFBZNA-MNXVOIDGSA-N,C16H28N4O4S,372.1831,-,-,Compound_335,Spectra_335
336,58855,CAS_RN: 58-85-5,Biotin,C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2,"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1",YBJHBAHKTGYVGT-ZKWXMUAHSA-N,C10H16N2O3S,244.0882,DTXSID7022679,DTXSID7022679,Compound_336,Spectra_336
337,331395,CAS_RN: 331-39-5,Caffeic acid,C1=CC(=C(C=C1/C=C/C(=O)O)O)O,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",QAIPRVGONGVQAS-DUXPYHPUSA-N,C9H8O4,180.0423,-,-,Compound_337,Spectra_337
338,58082,CAS_RN: 58-08-2,Caffeine,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,C8H10N4O2,194.0804,DTXSID0020232,DTXSID0020232,Compound_338,Spectra_338
339,14246538,CAS_RN: 14246-53-8,Capryloylglycine,CCCCCCCC(=O)NCC(=O)O,"InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)",SAVLIIGUQOSOEP-UHFFFAOYSA-N,C10H19NO3,201.1365,DTXSID9065736,DTXSID9065736,Compound_339,Spectra_339
340,404864,CAS_RN: 404-86-4,Capsaicin,CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC,"InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+",YKPUWZUDDOIDPM-SOFGYWHQSA-N,C18H27NO3,305.1991,DTXSID9020241,DTXSID9020241,Compound_340,Spectra_340
341,62571862,CAS_RN: 62571-86-2,Captopril,O=C(O)C1N(C(=O)C(C)CS)CCC1,"InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)",FAKRSMQSSFJEIM-UHFFFAOYSA-N,C9H15NO3S,217.0773,-,-,Compound_341,Spectra_341
342,305840,CAS_RN: 305-84-0,Carnosine,C1=C(N=CN1)CC(C(=O)O)NC(=O)CCN,"InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)",CQOVPNPJLQNMDC-UHFFFAOYSA-N,C9H14N4O3,226.1066,-,-,Compound_342,Spectra_342
343,99490,CAS_RN: 99-49-0,Carvone,CC1=CCC(CC1=O)C(=C)C,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3",ULDHMXUKGWMISQ-UHFFFAOYSA-N,C10H14O,150.1045,DTXSID8047426,DTXSID8047426,Compound_343,Spectra_343
344,81254,CAS_RN: 81-25-4,Cholic acid,CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",BHQCQFFYRZLCQQ-OELDTZBJSA-N,C24H40O5,408.2876,DTXSID6040660,DTXSID6040660,Compound_344,Spectra_344
345,16534240,CAS_RN: 16534-24-0,Cinnamoylglycine,C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)O,"InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+",YAADMLWHGMUGQL-VOTSOKGWSA-N,C11H11NO3,205.0739,-,-,Compound_345,Spectra_345
346,1119728,CAS_RN: 1119-72-8,"cis,cis-Muconic acid",C(=C\C(=O)O)\C=C/C(=O)O,"InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-",TXXHDPDFNKHHGW-CCAGOZQPSA-N,C6H6O4,142.0266,-,-,Compound_346,Spectra_346
347,2584716,CAS_RN: 2584-71-6,cis-4-Hydroxy-D-proline,O=C(O)C1NCC(O)C1,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1",PMMYEEVYMWASQN-QWWZWVQMSA-N,C5H9NO3,131.0582,DTXSID20180494,DTXSID20180494,Compound_347,Spectra_347
348,10417944,CAS_RN: 10417-94-4,"cis-5,8,11,14,17-Eicosapentaenoic acid",O=C(O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC,"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-",JAZBEHYOTPTENJ-JLNKQSITSA-N,C20H30O2,302.2246,DTXSID9041023,DTXSID9041023,Compound_348,Spectra_348
349,1783842,CAS_RN: 1783-84-2,"8Z,11Z,14Z-Eicosatrienoic acid",CCCCCC=CCC=CCC=CCCCCCCC(=O)O,"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-",HOBAELRKJCKHQD-QNEBEIHSSA-N,C20H34O2,306.2559,-,-,Compound_349,Spectra_349
350,4023658,CAS_RN: 4023-65-8,trans-Aconitic acid,C(/C(=C\C(=O)O)/C(=O)O)C(=O)O,"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+",GTZCVFVGUGFEME-HNQUOIGGSA-N,C6H6O6,174.0164,DTXSID1048706,DTXSID1048706,Compound_350,Spectra_350
351,498237,CAS_RN: 498-23-7,Citraconic acid,CC(=CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",HNEGQIOMVPPMNR-IHWYPQMZSA-N,C5H6O4,130.0266,-,-,Compound_351,Spectra_351
352,77929,CAS_RN: 77-92-9,Citric acid,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",KRKNYBCHXYNGOX-UHFFFAOYSA-N,C6H8O7,192.0270,DTXSID3020332,DTXSID3020332,Compound_352,Spectra_352
353,5522634,CAS_RN: 5522-63-4,Coproporphyrin III tetramethyl ester,CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)OC)
C)CCC(=O)OC)C)CCC(=O)OC)CCC(=O)OC,"InChI=1S/C40H46N4O8/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)26(10-14-38(46)50-6)34(43-31)19-32-24(4)28(12-16-40(48)52-8)36(44-32)20-35-27(11-15-39(47)51-7)22(2)30(42-35)17-29(21)41-33/h17-20,42,44H,9-16H2,1-8H3",MVHPHWXMJJZYNL-UHFFFAOYSA-N,C40H46N4O8,710.3316,-,-,Compound_353,Spectra_353
354,50226,CAS_RN: 50-22-6,Corticosterone,O=C(CO)C3C2(CC(O)C4C1(/C(=C\C(=O)CC1)CCC4C2CC3)C)C,"InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1",OMFXVFTZEKFJBZ-HJTSIMOOSA-N,C21H30O4,346.2144,DTXSID6022474,DTXSID6022474,Compound_354,Spectra_354
355,486566,CAS_RN: 486-56-6,Cotinine,CN1C(CCC1=O)C2=CN=CC=C2,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3",UIKROCXWUNQSPJ-UHFFFAOYSA-N,C10H12N2O,176.0950,DTXSID6047577,DTXSID6047577,Compound_355,Spectra_355
356,91645,CAS_RN: 91-64-5,Coumarin,C1=CC=C2C(=C1)C=CC(=O)O2,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,C9H6O2,146.0368,DTXSID7020348,DTXSID7020348,Compound_356,Spectra_356
357,57001,CAS_RN: 57-00-1,Creatine,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",CVSVTCORWBXHQV-UHFFFAOYSA-N,C4H9N3O2,131.0695,DTXSID1040451,DTXSID1040451,Compound_357,Spectra_357
358,42553651,CAS_RN: 42553-65-1,Crocin,C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC1OC(C(C(C1O)O)O)COC2OC(C(C(C2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)OC3OC(C(C(C3O)O)O)COC4OC(C(C(C4O)O)O)CO)\C,"InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1",SEBIKDIMAPSUBY-RTJKDTQDSA-N,C44H64O24,976.3788,DTXSID7046172,DTXSID7046172,Compound_358,Spectra_358
359,122032,CAS_RN: 122-03-2,Cuminaldehyde,CC(C)C1=CC=C(C=C1)C=O,"InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3",WTWBUQJHJGUZCY-UHFFFAOYSA-N,C10H12O,148.0888,DTXSID9021974,DTXSID9021974,Compound_359,Spectra_359
360,458377,CAS_RN: 458-37-7,Curcumin,COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O,"InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+",VFLDPWHFBUODDF-FCXRPNKRSA-N,C21H20O6,368.1260,DTXSID8031077,DTXSID8031077,Compound_360,Spectra_360
361,59865133,CAS_RN: 59865-13-3,Cyclosporine A,CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1",PMATZTZNYRCHOR-CGLBZJNRSA-N,C62H111N11O12,1201.8414,DTXSID0020365,DTXSID0020365,Compound_361,Spectra_361
362,51854,CAS_RN: 51-85-4,Cystamine,C(CSSCCN)N,InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2,APQPRKLAWCIJEK-UHFFFAOYSA-N,C4H12N2S2,152.0442,DTXSID60199005,DTXSID60199005,Compound_362,Spectra_362
363,19246185,CAS_RN: 19246-18-5,Cysteinylglycine,C(C(C(=O)NCC(=O)O)N)S,"InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)",ZUKPVRWZDMRIEO-UHFFFAOYSA-N,C5H10N2O3S,178.0412,-,-,Compound_363,Spectra_363
364,65463,CAS_RN: 65-46-3,Cytidine,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",UHDGCWIWMRVCDJ-XVFCMESISA-N,C9H13N3O5,243.0855,DTXSID60891552,DTXSID60891552,Compound_364,Spectra_364
365,71307,CAS_RN: 71-30-7,Cytosine,C1=C(NC(=O)N=C1)N,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",OPTASPLRGRRNAP-UHFFFAOYSA-N,C4H5N3O,111.0433,DTXSID4044456,DTXSID4044456,Compound_365,Spectra_365
366,820111,CAS_RN: 820-11-1,3-Phosphoglyceric acid,C(C(C(=O)O)O)OP(=O)(O)O,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",OSJPPGNTCRNQQC-UHFFFAOYSA-N,C3H7O7P,185.9929,-,-,Compound_366,Spectra_366
367,77952,CAS_RN: 77-95-2,D-(-)-Quinic acid,C1C(C(C(CC1(C(=O)O)O)O)O)O,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)",AAWZDTNXLSGCEK-UHFFFAOYSA-N,C7H12O6,192.0634,-,-,Compound_367,Spectra_367
368,90802,CAS_RN: 90-80-2,δ-Gluconic acid δ-lactone,O=C1OC(CO)C(O)C(O)C1O,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",PHOQVHQSTUBQQK-SQOUGZDYSA-N,C6H10O6,178.0477,DTXSID0026549,DTXSID0026549,Compound_368,Spectra_368
369,32449926,CAS_RN: 32449-92-6,"Glucuronic acid-3,6-lactone",O=CC(O)C1OC(=O)C(O)C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1",UYUXSRADSPPKRZ-SKNVOMKLSA-N,C6H8O6,176.0321,-,-,Compound_369,Spectra_369
370,2009645,CAS_RN: 2009-64-5,Neopterin,O=C2\N=C(/Nc1ncc(nc12)C(O)C(O)CO)N,"InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1",BMQYVXCPAOLZOK-XINAWCOVSA-N,C9H11N5O4,253.0811,-,-,Compound_370,Spectra_370
371,3327637,CAS_RN: 3327-63-7,"δ-Ribono-1,4-lactone",O=C1OC(CO)C(O)C1O,"InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1",CUOKHACJLGPRHD-BXXZVTAOSA-N,C5H8O5,148.0372,-,-,Compound_371,Spectra_371
372,2889318,CAS_RN: 2889-31-8,D-α-Hydroxyglutaric acid,O=C(O)C(O)CCC(=O)O,"InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1",HWXBTNAVRSUOJR-GSVOUGTGSA-N,C5H8O5,148.0372,-,-,Compound_372,Spectra_372
373,2793068,CAS_RN: 2793-06-8,Deoxyadenosine diphosphate (dADP),O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O,"InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",DAEAPNUQQAICNR-RRKCRQDMSA-N,C10H15N5O9P2,411.0345,-,-,Compound_373,Spectra_373
374,1927317,CAS_RN: 1927-31-7,Deoxyadenosine 5'-triphosphate (dATP),O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O,"InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",SUYVUBYJARFZHO-RRKCRQDMSA-N,C10H16N5O12P3,491.0008,-,-,Compound_374,Spectra_374
375,2867201,CAS_RN: 2867-20-1,D-Alanyl-D-alanine,CC(C(=O)NC(C)C(=O)O)N,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1",DEFJQIDDEAULHB-QWWZWVQMSA-N,C6H12N2O3,160.0848,-,-,Compound_375,Spectra_375
376,24830942,CAS_RN: 24830-94-2,Threonine,CC(C(C(=O)O)N)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1",AYFVYJQAPQTCCC-PWNYCUMCSA-N,C4H9NO3,119.0582,DTXSID40179542,DTXSID40179542,Compound_376,Spectra_376
377,85610,CAS_RN: 85-61-0,Coenzyme A,O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1",RGJOEKWQDUBAIZ-IBOSZNHHSA-N,C21H36N7O16P3S,767.1152,-,-,Compound_377,Spectra_377
378,727811,CAS_RN: 727-81-1,Coenzyme Q1,CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C,"InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3",SOECUQMRSRVZQQ-UHFFFAOYSA-N,C14H18O4,250.1205,DTXSID10223001,DTXSID10223001,Compound_378,Spectra_378
379,606064,CAS_RN: 606-06-4,Coenzyme Q2,O=C1/C(=C(\C(=O)C(\OC)=C1\OC)C)C\C=C(/C)CC\C=C(/C)C,"InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+",SQQWBSBBCSFQGC-JLHYYAGUSA-N,C19H26O4,318.1831,-,-,Compound_379,Spectra_379
380,520456,CAS_RN: 520-45-6,Dehydroacetic acid,CC1=CC(=O)C(C(=O)O1)C(=O)C,"InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3",PGRHXDWITVMQBC-UHFFFAOYSA-N,C8H8O4,168.0423,DTXSID6020014,DTXSID6020014,Compound_380,Spectra_380
381,81232,CAS_RN: 81-23-2,Dehydrocholic acid,O=C2CC3CC(=O)C1C4C(C(=O)CC1C3(C)CC2)(C(CC4)C(C)CCC(=O)O)C,"InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1",OHXPGWPVLFPUSM-KLRNGDHRSA-N,C24H34O5,402.2406,DTXSID2022888,DTXSID2022888,Compound_381,Spectra_381
382,992676,CAS_RN: 992-67-6,Crotonyl-coenzyme A,C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O,"InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+",KFWWCMJSYSSPSK-SNAWJCMRSA-N,C25H40N7O17P3S,835.1414,-,-,Compound_382,Spectra_382
383,2056986,CAS_RN: 2056-98-6,Deoxycytidine triphosphate (DCTP),C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,"InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",RGWHQCVHVJXOKC-SHYZEUOFSA-N,C9H16N3O13P3,466.9896,-,-,Compound_383,Spectra_383
384,533482,CAS_RN: 533-48-2,Desthiobiotin,CC1C(NC(=O)N1)CCCCCC(=O)O,"InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)",AUTOLBMXDDTRRT-UHFFFAOYSA-N,C10H18N2O3,214.1317,-,-,Compound_384,Spectra_384
385,1264579,CAS_RN: 1264-57-9,Decanoyl-coenzyme A,O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCC,"InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1",CNKJPHSEFDPYDB-HSJNEKGZSA-N,C31H54N7O17P3S,921.2510,-,-,Compound_385,Spectra_385
386,1131642,CAS_RN: 1131-64-2,Debrisoquine,C1CN(CC2=CC=CC=C21)C(=N)N,"InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)",JWPGJSVJDAJRLW-UHFFFAOYSA-N,C10H13N3,175.1109,DTXSID7022885,DTXSID7022885,Compound_386,Spectra_386
387,2140489,CAS_RN: 2140-48-9,Butyryl-coenzyme A,O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCC,"InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1",CRFNGMNYKDXRTN-CITAKDKDSA-N,C25H42N7O17P3S,837.1571,-,-,Compound_387,Spectra_387
388,83443,CAS_RN: 83-44-3,Deoxycholic acid,O=C(O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C,"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",KXGVEGMKQFWNSR-LLQZFEROSA-N,C24H40O4,392.2927,DTXSID0042662,DTXSID0042662,Compound_388,Spectra_388
389,64857,CAS_RN: 64-85-7,Desoxycortone,O=C4\C=C2/C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4,"InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1",ZESRJSPZRDMNHY-YFWFAHHUSA-N,C21H30O3,330.2195,DTXSID0045254,DTXSID0045254,Compound_389,Spectra_389
390,4319566,CAS_RN: 4319-56-6,Deoxycorticosterone 21-glucoside,O=C1\C=C4/C(C)(CC1)C5CCC3(C)C(CCC3C(=O)COC2OC(C(O)C(O)C2O)CO)C5CC4,"InChI=1S/C27H40O8/c1-26-9-7-15(29)11-14(26)3-4-16-17-5-6-19(27(17,2)10-8-18(16)26)20(30)13-34-25-24(33)23(32)22(31)21(12-28)35-25/h11,16-19,21-25,28,31-33H,3-10,12-13H2,1-2H3",SMSMUZPFFJLROV-UHFFFAOYSA-N,C27H40O8,492.2723,-,-,Compound_390,Spectra_390
391,764227,CAS_RN: 764-22-7,"2-Amino-1,3-octadecanediol",OCC(N)C(O)CCCCCCCCCCCCCCC,"InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1",OTKJDMGTUTTYMP-ZWKOTPCHSA-N,C18H39NO2,301.2981,-,-,Compound_391,Spectra_391
392,125735,CAS_RN: 125-73-5,Dextrorphan,CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O,"InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1",JAQUASYNZVUNQP-PVAVHDDUSA-N,C17H23NO,257.1780,-,-,Compound_392,Spectra_392
393,5959955,CAS_RN: 5959-95-5,D-(-)-Glutamine,O=C(N)CCC(N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",ZDXPYRJPNDTMRX-GSVOUGTGSA-N,C5H10N2O3,146.0691,DTXSID6046345,DTXSID6046345,Compound_393,Spectra_393
394,473814,CAS_RN: 473-81-4,"(2R)-2,3-Dihydroxypropanoic acid",C(C(C(=O)O)O)O,"InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1",RBNPOMFGQQGHHO-UWTATZPHSA-N,C3H6O4,106.0266,-,-,Compound_394,Spectra_394
395,25656922,CAS_RN: 25656-92-2,2'-Deoxyguanosine 5'-monophosphate (dGMP),C1C(C(OC1N2C=NC3=C2N=C(N=C3O)N)COP(=O)(O)O)O,"InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",LTFMZDNNPPEQNG-KVQBGUIXSA-N,C10H14N5O7P,347.0631,-,-,Compound_395,Spectra_395
396,2564354,CAS_RN: 2564-35-4,2'-Deoxyguanosine 5'-triphosphate (dGTP),O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=N/C2=O)\N)CC3O,"InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",HAAZLUGHYHWQIW-KVQBGUIXSA-N,C10H16N5O13P3,506.9957,-,-,Compound_396,Spectra_396
397,14214325,CAS_RN: 14214-32-5,Difenoxurone,O=C(N(C)C)Nc2ccc(Oc1ccc(OC)cc1)cc2,"InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-4-6-14(7-5-12)21-15-10-8-13(20-3)9-11-15/h4-11H,1-3H3,(H,17,19)",AMVYOVYGIJXTQB-UHFFFAOYSA-N,C16H18N2O3,286.1317,DTXSID9041863,DTXSID9041863,Compound_397,Spectra_397
398,696048,CAS_RN: 696-04-8,Dihydrothymine,CC1CNC(=O)NC1=O,"InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)",NBAKTGXDIBVZOO-UHFFFAOYSA-N,C5H8N2O2,128.0586,DTXSID30862375,DTXSID30862375,Compound_398,Spectra_398
399,4033276,CAS_RN: 4033-27-6,Dihydrofolic acid,C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,"InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1",OZRNSSUDZOLUSN-LBPRGKRZSA-N,C19H21N7O6,443.1553,-,-,Compound_399,Spectra_399
400,608071,CAS_RN: 608-07-1,5-Methoxytryptamine,COC1=CC2=C(C=C1)NC=C2CCN,"InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3",JTEJPPKMYBDEMY-UHFFFAOYSA-N,C11H14N2O,190.1106,DTXSID60209638,DTXSID60209638,Compound_400,Spectra_400
401,2494124,CAS_RN: 2494-12-4,N-Acetyldopamine,CC(=O)NCCC1=CC(=C(C=C1)O)O,"InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)",OFSAJYZMIPNPHE-UHFFFAOYSA-N,C10H13NO3,195.0895,DTXSID70179656,DTXSID70179656,Compound_401,Spectra_401
402,110488705,CAS_RN: 110488-70-5,Dimethomorph,COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC,"InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3",QNBTYORWCCMPQP-UHFFFAOYSA-N,C21H22ClNO4,387.1237,DTXSID7034545,DTXSID7034545,Compound_402,Spectra_402
403,60515,CAS_RN: 60-51-5,Dimethoate,CNC(=O)CSP(=S)(OC)OC,"InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)",MCWXGJITAZMZEV-UHFFFAOYSA-N,C5H12NO3PS2,228.9996,DTXSID7020479,DTXSID7020479,Compound_403,Spectra_403
404,4537773,CAS_RN: 4537-77-3,"1,2-Dipalmitoylphosphatidylglycerol",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC,"InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)",BIABMEZBCHDPBV-UHFFFAOYSA-N,C38H75O10P,722.5098,-,-,Compound_404,Spectra_404
405,144901,CAS_RN: 144-90-1,DL-3-Aminoisobutyric acid,CC(CN)C(=O)O,"InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",QCHPKSFMDHPSNR-UHFFFAOYSA-N,C4H9NO2,103.0633,-,-,Compound_405,Spectra_405
406,542449,CAS_RN: 542-44-9,1-Palmitoylglycerol,CCCCCCCCCCCCCCCC(=O)OCC(CO)O,"InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3",QHZLMUACJMDIAE-UHFFFAOYSA-N,C19H38O4,330.2770,-,-,Compound_406,Spectra_406
407,535342,CAS_RN: 535-34-2,Cystathionine,C(CSCC(C(=O)O)N)C(C(=O)O)N,"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)",ILRYLPWNYFXEMH-UHFFFAOYSA-N,C7H14N2O4S,222.0674,-,-,Compound_407,Spectra_407
408,7200251,CAS_RN: 7200-25-1,DL-Arginine,C(CC(C(=O)O)N)CNC(=N)N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",ODKSFYDXXFIFQN-UHFFFAOYSA-N,C6H14N4O2,174.1117,DTXSID8022618,DTXSID8022618,Compound_408,Spectra_408
409,155544,CAS_RN: 155-54-4,DL-Dihydroorotic acid,C1C(NC(=O)NC1=O)C(=O)O,"InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)",UFIVEPVSAGBUSI-UHFFFAOYSA-N,C5H6N2O4,158.0328,-,-,Compound_409,Spectra_409
410,454295,CAS_RN: 454-29-5,Homocysteine,C(CS)C(C(=O)O)N,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)",FFFHZYDWPBMWHY-UHFFFAOYSA-N,C4H9NO2S,135.0354,-,-,Compound_410,Spectra_410
411,552589,CAS_RN: 552-58-9,Eriodictyol,C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O,"InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1",SBHXYTNGIZCORC-ZDUSSCGKSA-N,C15H12O6,288.0634,DTXSID70877706,DTXSID70877706,Compound_411,Spectra_411
412,13366400,CAS_RN: 13366-40-0,DL-Leucineamide,CC(C)CC(C(=O)N)N,"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)",FORGMRSGVSYZQR-UHFFFAOYSA-N,C6H14N2O,130.1106,-,-,Compound_412,Spectra_412
413,5001332,CAS_RN: 5001-33-2,DL-Metanephrine,CNCC(C1=CC(=C(C=C1)O)OC)O,"InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3",JWJCTZKFYGDABJ-UHFFFAOYSA-N,C10H15NO3,197.1052,-,-,Compound_413,Spectra_413
414,5699547,CAS_RN: 5699-54-7,DL-β-Leucine,CC(C)C(CC(=O)O)N,"InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",GLUJNGJDHCTUJY-UHFFFAOYSA-N,C6H13NO2,131.0946,-,-,Compound_414,Spectra_414
415,54126,CAS_RN: 54-12-6,DL-Tryptophan,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)",QIVBCDIJIAJPQS-UHFFFAOYSA-N,C11H12N2O2,204.0899,DTXSID0021418,DTXSID0021418,Compound_415,Spectra_415
416,16816674,CAS_RN: 16816-67-4,D-Pantethine,O=C(NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO)CCNC(=O)C(O)C(C)(C)CO,"InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1",DJWYOLJPSHDSAL-ROUUACIJSA-N,C22H42N4O8S2,554.2444,-,-,Compound_416,Spectra_416
417,4042368,CAS_RN: 4042-36-8,D-(+)-Pyroglutamic Acid,C1CC(=O)NC1C(=O)O,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",ODHCTXKNWHHXJC-GSVOUGTGSA-N,C5H7NO3,129.0426,DTXSID10193432,DTXSID10193432,Compound_417,Spectra_417
418,123784,CAS_RN: 123-78-4,D-Sphingosine,CCCCCCCCCCCCC/C=C/C(C(CO)N)O,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1",WWUZIQQURGPMPG-KRWOKUGFSA-N,C18H37NO2,299.2824,-,-,Compound_418,Spectra_418
419,21730938,CAS_RN: 21730-93-8,"L-Threonic acid-1,4-lactone",O=C1OCC(O)C1O,"InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m0/s1",SGMJBNSHAZVGMC-STHAYSLISA-N,C4H6O4,118.0266,DTXSID70369232,DTXSID70369232,Compound_419,Spectra_419
420,134098616,CAS_RN: 134098-61-6,Fenpyroximate,CC1=NN(C(=C1/C=N/OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,"InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+",YYJNOYZRYGDPNH-MFKUBSTISA-N,C24H27N3O4,421.2002,DTXSID7032557,DTXSID7032557,Compound_420,Spectra_420
421,537984,CAS_RN: 537-98-4,Ferulic acid,COC1=C(C=CC(=C1)/C=C/C(=O)O)O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",KSEBMYQBYZTDHS-HWKANZROSA-N,C10H10O4,194.0579,-,-,Compound_421,Spectra_421
422,98319267,CAS_RN: 98319-26-7,Finasteride,O=C(NC(C)(C)C)C2C1(CCC3C(C1CC2)CCC4NC(=O)\C=C/C34C)C,"InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1",DBEPLOCGEIEOCV-WSBQPABSSA-N,C23H36N2O2,372.2777,DTXSID3020625,DTXSID3020625,Compound_422,Spectra_422
423,146145,CAS_RN: 146-14-5,Flavin adenine dinucleotide (FAD),O=C2\C\3=N\c1cc(c(cc1N(C/3=N\C(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C,"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",VWWQXMAJTJZDQX-UYBVJOGSSA-N,C27H33N9O15P2,785.1571,DTXSID4048307,DTXSID4048307,Compound_423,Spectra_423
424,525826,CAS_RN: 525-82-6,Flavone,C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2,InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,VHBFFQKBGNRLFZ-UHFFFAOYSA-N,C15H10O2,222.0681,DTXSID2022048,DTXSID2022048,Compound_424,Spectra_424
425,58059,CAS_RN: 58-05-9,Folinic acid,C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)",VVIAGPKUTFNRDU-UHFFFAOYSA-N,C20H23N7O7,473.1659,-,-,Compound_425,Spectra_425
426,485723,CAS_RN: 485-72-3,Formononetin,COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O,"InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3",HKQYGTCOTHHOMP-UHFFFAOYSA-N,C16H12O4,268.0736,DTXSID4022311,DTXSID4022311,Compound_426,Spectra_426
427,636588,CAS_RN: 636-58-8,Υ-Glutamylcysteine,O=C(O)C(NC(=O)CCC(C(=O)O)N)CS,"InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1",RITKHVBHSGLULN-WHFBIAKZSA-N,C8H14N2O5S,250.0623,DTXSID90212978,DTXSID90212978,Compound_427,Spectra_427
428,40957833,CAS_RN: 40957-83-3,Glycitein,COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O,"InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3",DXYUAIFZCFRPTH-UHFFFAOYSA-N,C16H12O5,284.0685,DTXSID40193960,DTXSID40193960,Compound_428,Spectra_428
429,475310,CAS_RN: 475-31-0,Glycocholic acid,O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C,"InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",RFDAIACWWDREDC-FRVQLJSFSA-N,C26H43NO6,465.3090,DTXSID2047436,DTXSID2047436,Compound_429,Spectra_429
430,869192,CAS_RN: 869-19-2,Glycyl-L-leucine,CC(C)CC(C(=O)O)NC(=O)CN,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",DKEXFJVMVGETOO-LURJTMIESA-N,C8H16N2O3,188.1161,-,-,Compound_430,Spectra_430
431,556503,CAS_RN: 556-50-3,Glycylglycine,C(C(=O)NCC(=O)O)N,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",YMAWOPBAYDPSLA-UHFFFAOYSA-N,C4H8N2O3,132.0535,DTXSID90862194,DTXSID90862194,Compound_431,Spectra_431
432,704154,CAS_RN: 704-15-4,Glycylproline,C1CC(N(C1)C(=O)CN)C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)",KZNQNBZMBZJQJO-UHFFFAOYSA-N,C7H12N2O3,172.0848,-,-,Compound_432,Spectra_432
433,90051,CAS_RN: 90-05-1,Guaiacol,COC1=CC=CC=C1O,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",LHGVFZTZFXWLCP-UHFFFAOYSA-N,C7H8O2,124.0524,DTXSID0023113,DTXSID0023113,Compound_433,Spectra_433
434,352976,CAS_RN: 352-97-6,Guanidineacetic acid,C(C(=O)O)NC(=N)N,"InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",BPMFZUMJYQTVII-UHFFFAOYSA-N,C3H7N3O2,117.0538,-,-,Compound_434,Spectra_434
435,6133308,CAS_RN: 6133-30-8,Guanidinosuccinic acid,O=C(O)CC(/N=C(/N)N)C(=O)O,"InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1",VVHOUVWJCQOYGG-REOHCLBHSA-N,C5H9N3O4,175.0593,-,-,Compound_435,Spectra_435
436,73405,CAS_RN: 73-40-5,Guanine,c1nc2c([nH]1)[nH]c(=N)nc2O,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",UYTPUPDQBNUYGX-UHFFFAOYSA-N,C5H5N5O,151.0494,DTXSID9052476,DTXSID9052476,Compound_436,Spectra_436
437,520332,CAS_RN: 520-33-2,Hesperetin,COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",AIONOLUJZLIMTK-AWEZNQCLSA-N,C16H14O6,302.0790,DTXSID4022319,DTXSID4022319,Compound_437,Spectra_437
438,629549,CAS_RN: 629-54-9,Hexadecanamide,CCCCCCCCCCCCCCCC(=O)N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",HSEMFIZWXHQJAE-UHFFFAOYSA-N,C16H33NO,255.2562,DTXSID8044707,DTXSID8044707,Compound_438,Spectra_438
439,495692,CAS_RN: 495-69-2,Hippuric acid,C1=CC=C(C=C1)C(=O)NCC(=O)O,"InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)",QIAFMBKCNZACKA-UHFFFAOYSA-N,C9H9NO3,179.0582,DTXSID9046073,DTXSID9046073,Compound_439,Spectra_439
440,300845,CAS_RN: 300-84-5,Hypotaurine,C(CS(=O)O)N,"InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)",VVIUBCNYACGLLV-UHFFFAOYSA-N,C2H7NO2S,109.0197,DTXSID8075380,DTXSID8075380,Compound_440,Spectra_440
441,68940,CAS_RN: 68-94-0,Hypoxanthine,C1=NC2=C(N1)C(=O)NC=N2,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",FDGQSTZJBFJUBT-UHFFFAOYSA-N,C5H4N4O,136.0385,DTXSID8045983,DTXSID8045983,Compound_441,Spectra_441
442,645658,CAS_RN: 645-65-8,Imidazoleacetic acid,C1=C(N=CN1)CC(=O)O,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",PRJKNHOMHKJCEJ-UHFFFAOYSA-N,C5H6N2O2,126.0429,DTXSID50214751,DTXSID50214751,Compound_442,Spectra_442
443,876197,CAS_RN: 876-19-7,Imidazolelactic acid,C1=CN(C=N1)CC(C(=O)O)O,"InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)",JTYMXXCJQKGGFG-UHFFFAOYSA-N,C6H8N2O3,156.0535,DTXSID10332607,DTXSID10332607,Compound_443,Spectra_443
444,120729,CAS_RN: 120-72-9,Indole,C1=CC=C2C(=C1)C=CN2,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",SIKJAQJRHWYJAI-UHFFFAOYSA-N,C8H7N,117.0578,DTXSID0020737,DTXSID0020737,Compound_444,Spectra_444
445,87514,CAS_RN: 87-51-4,Indole-3-acetic acid,C1=CC=C2C(=C1)C(=CN2)CC(=O)O,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",SEOVTRFCIGRIMH-UHFFFAOYSA-N,C10H9NO2,175.0633,DTXSID5020738,DTXSID5020738,Compound_445,Spectra_445
446,2456737,CAS_RN: 2456-73-7,Indole-3-acetyl-L-aspartic acid,O=C(O)CC(C(=O)O)NC(=O)Cc2c1ccccc1nc2,"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1",VAFNMNRKDDAKRM-NSHDSACASA-N,C14H14N2O5,290.0903,DTXSID30179298,DTXSID30179298,Compound_446,Spectra_446
447,133324,CAS_RN: 133-32-4,Indole-3-butyric acid,C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O,"InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)",JTEDVYBZBROSJT-UHFFFAOYSA-N,C12H13NO2,203.0946,DTXSID8032623,DTXSID8032623,Compound_447,Spectra_447
448,392121,CAS_RN: 392-12-1,Indole-3-pyruvic acid,C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O,"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",RSTKLPZEZYGQPY-UHFFFAOYSA-N,C11H9NO3,203.0582,DTXSID3042053,DTXSID3042053,Compound_448,Spectra_448
449,1204064,CAS_RN: 1204-06-4,Indole-3-acrylic acid,C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O,"InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+",PLVPPLCLBIEYEA-AATRIKPKSA-N,C11H9NO2,187.0633,DTXSID90184060,DTXSID90184060,Compound_449,Spectra_449
450,1821529,CAS_RN: 1821-52-9,Indole-3-lactic acid,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O,"InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)",XGILAAMKEQUXLS-UHFFFAOYSA-N,C11H11NO3,205.0739,-,-,Compound_450,Spectra_450
451,53861,CAS_RN: 53-86-1,Indomethacin,CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O,"InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)",CGIGDMFJXJATDK-UHFFFAOYSA-N,C19H16ClNO4,357.0768,DTXSID9020740,DTXSID9020740,Compound_451,Spectra_451
452,131997,CAS_RN: 131-99-7,Inosine-5'-monophosphate (IMP),O=C3/N=C\Nc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O,"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",GRSZFWQUAKGDAV-KQYNXXCUSA-N,C10H13N4O8P,348.0471,-,-,Compound_452,Spectra_452
453,1131948,CAS_RN: 1131-94-8,Isohomovanillic acid,COC1=C(C=C(C=C1)CC(=O)O)O,"InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)",BWXLCOBSWMQCGP-UHFFFAOYSA-N,C9H10O4,182.0579,DTXSID10150287,DTXSID10150287,Compound_453,Spectra_453
454,480193,CAS_RN: 480-19-3,Isorhamnetin,COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",IZQSVPBOUDKVDZ-UHFFFAOYSA-N,C16H12O7,316.0583,DTXSID10197379,DTXSID10197379,Compound_454,Spectra_454
455,645089,CAS_RN: 645-08-9,Isovanillic acid,COC1=C(C=C(C=C1)C(=O)O)O,"InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)",LBKFGYZQBSGRHY-UHFFFAOYSA-N,C8H8O4,168.0423,DTXSID40214745,DTXSID40214745,Compound_455,Spectra_455
456,529691,CAS_RN: 529-69-1,Isoxanthopterin,C1=NC2=C(NC1=O)NC(=NC2=O)N,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)",GLKCOBIIZKYKFN-UHFFFAOYSA-N,C6H5N5O2,179.0443,DTXSID20200949,DTXSID20200949,Compound_456,Spectra_456
457,6894388,CAS_RN: 6894-38-8,Jasmonic acid,O=C1C(C/C=C/CC)C(CC(=O)O)CC1,"InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1",ZNJFBWYDHIGLCU-HWKXXFMVSA-N,C12H18O3,210.1256,DTXSID4037665,DTXSID4037665,Compound_457,Spectra_457
458,492273,CAS_RN: 492-27-3,Kynurenic acid,C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O,"InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)",HCZHHEIFKROPDY-UHFFFAOYSA-N,C10H7NO3,189.0426,DTXSID8075417,DTXSID8075417,Compound_458,Spectra_458
459,305624,CAS_RN: 305-62-4,"L-2,4-Diaminobutyric acid",C(CN)C(C(=O)O)N,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",OGNSCSPNOLGXSM-VKHMYHEASA-N,C4H10N2O2,118.0742,-,-,Compound_459,Spectra_459
460,2043438,CAS_RN: 2043-43-8,Lactamide,CC(C(=O)N)O,"InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)",SXQFCVDSOLSHOQ-UHFFFAOYSA-N,C3H7NO2,89.0477,-,-,Compound_460,Spectra_460
461,13485591,CAS_RN: 13485-59-1,L-Alanyl-L-proline,CC(C(=O)N1CCCC1C(=O)O)N,"InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1",WPWUFUBLGADILS-WDSKDSINSA-N,C8H14N2O3,186.1004,-,-,Compound_461,Spectra_461
462,56848,CAS_RN: 56-84-8,L-Aspartic acid,C(C(C(=O)O)N)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",CKLJMWTZIZZHCS-REOHCLBHSA-N,C4H7NO4,133.0375,DTXSID7022621,DTXSID7022621,Compound_462,Spectra_462
463,543384,CAS_RN: 543-38-4,L-Canavanine,C(CONC(=N)N)C(C(=O)O)N,"InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1",FSBIGDSBMBYOPN-VKHMYHEASA-N,C5H12N4O3,176.0909,DTXSID5045041,DTXSID5045041,Compound_463,Spectra_463
464,498408,CAS_RN: 498-40-8,L-Cysteic acid,C(C(C(=O)O)N)S(=O)(=O)O,"InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",XVOYSCVBGLVSOL-REOHCLBHSA-N,C3H7NO5S,169.0045,DTXSID7075424,DTXSID7075424,Compound_464,Spectra_464
465,1637714,CAS_RN: 1637-71-4,L-Cysteine-S-sulfate,O=S(=O)(O)SCC(C(=O)O)N,"InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",NOKPBJYHPHHWAN-REOHCLBHSA-N,C3H7NO5S2,200.9766,DTXSID20167649,DTXSID20167649,Compound_465,Spectra_465
466,1115657,CAS_RN: 1115-65-7,L-Cysteinesulfinic acid,C(C(C(=O)O)N)S(=O)O,"InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1",ADVPTQAUNPRNPO-REOHCLBHSA-N,C3H7NO4S,153.0096,-,-,Compound_466,Spectra_466
467,56893,CAS_RN: 56-89-3,L-Cystine,C(C(C(=O)O)N)SSCC(C(=O)O)N,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",LEVWYRKDKASIDU-IMJSIDKUSA-N,C6H12N2O4S2,240.0238,DTXSID2046418,DTXSID2046418,Compound_467,Spectra_467
468,6403356,CAS_RN: 6403-35-6,Leucylproline,CC(C)CC(C(=O)N1CCCC1C(=O)O)N,"InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1",VTJUNIYRYIAIHF-IUCAKERBSA-N,C11H20N2O3,228.1474,DTXSID30214012,DTXSID30214012,Compound_468,Spectra_468
469,100986854,CAS_RN: 100986-85-4,Levofloxacin,CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O,"InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1",GSDSWSVVBLHKDQ-JTQLQIEISA-N,C18H20FN3O4,361.1438,DTXSID0041060,DTXSID0041060,Compound_469,Spectra_469
470,56860,CAS_RN: 56-86-0,L-Glutamic acid,C(CC(=O)O)C(C(=O)O)N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",WHUUTDBJXJRKMK-VKHMYHEASA-N,C5H9NO4,147.0532,DTXSID5020659,DTXSID5020659,Compound_470,Spectra_470
471,121244,CAS_RN: 121-24-4,L-Glutathione oxidized,O=C(NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N,"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",YPZRWBKMTBYPTK-BJDJZHNGSA-N,C20H32N6O12S2,612.1520,DTXSID5048972,DTXSID5048972,Compound_471,Spectra_471
472,70188,CAS_RN: 70-18-8,L-Glutathione (reduced),C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",RWSXRVCMGQZWBV-WDSKDSINSA-N,C10H17N3O6S,307.0838,DTXSID6023101,DTXSID6023101,Compound_472,Spectra_472
473,150356,CAS_RN: 150-35-6,L-Histidine,C1=C(N=CN1)CC(C(=O)O)N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",HNDVDQJCIGZPNO-YFKPBYRVSA-N,C6H9N3O2,155.0695,DTXSID9023126,DTXSID9023126,Compound_473,Spectra_473
474,1499463,CAS_RN: 1499-46-3,Methyl-L-histidinate,COC(=O)C(CC1=CNC=N1)N,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",BXRMEWOQUXOLDH-LURJTMIESA-N,C7H11N3O2,169.0851,-,-,Compound_474,Spectra_474
475,4836526,CAS_RN: 4836-52-6,L-Histidinol,C1=C(N=CN1)CC(CO)N,"InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1",ZQISRDCJNBUVMM-YFKPBYRVSA-N,C6H11N3O,141.0902,DTXSID50863460,DTXSID50863460,Compound_475,Spectra_475
476,626722,CAS_RN: 626-72-2,L-Homocystine,C(CSSCCC(C(=O)O)N)C(C(=O)O)N,"InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1",ZTVZLYBCZNMWCF-WDSKDSINSA-N,C8H16N2O4S2,268.0551,-,-,Compound_476,Spectra_476
477,672151,CAS_RN: 672-15-1,L-Homoserine,C(CO)C(C(=O)O)N,"InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1",UKAUYVFTDYCKQA-VKHMYHEASA-N,C4H9NO3,119.0582,-,-,Compound_477,Spectra_477
478,2922830,CAS_RN: 2922-83-0,L-Kynurenine,C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N,"InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1",YGPSJZOEDVAXAB-QMMMGPOBSA-N,C10H12N2O3,208.0848,-,-,Compound_478,Spectra_478
479,997682,CAS_RN: 997-68-2,L-Saccharopine,O=C(O)C(N)CCCCNC(C(=O)O)CCC(=O)O,"InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1",ZDGJAHTZVHVLOT-YUMQZZPRSA-N,C11H20N2O6,276.1321,-,-,Compound_479,Spectra_479
480,56451,CAS_RN: 56-45-1,L-Serine,C(C(C(=O)O)N)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",MTCFGRXMJLQNBG-REOHCLBHSA-N,C3H7NO3,105.0426,DTXSID60883230,DTXSID60883230,Compound_480,Spectra_480
481,6254484,CAS_RN: 6254-48-4,L-threo-3-Phenylserine,O=C(O)C(N)C(O)c1ccccc1,"InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m0/s1",VHVGNTVUSQUXPS-JGVFFNPUSA-N,C9H11NO3,181.0739,-,-,Compound_481,Spectra_481
482,56871,CAS_RN: 56-87-1,DL-Lysine,C(CCN)CC(C(=O)O)N,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)",KDXKERNSBIXSRK-UHFFFAOYSA-N,C6H14N2O2,146.1055,-,-,Compound_482,Spectra_482
483,58275,CAS_RN: 58-27-5,Menadione,CC1=CC(=O)C2=CC=CC=C2C1=O,"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3",MJVAVZPDRWSRRC-UHFFFAOYSA-N,C11H8O2,172.0524,DTXSID4021715,DTXSID4021715,Compound_483,Spectra_483
484,2032657,CAS_RN: 2032-65-7,Methiocarbe,CC1=CC(=CC(=C1SC)C)OC(=O)NC,"InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)",YFBPRJGDJKVWAH-UHFFFAOYSA-N,C11H15NO2S,225.0823,DTXSID3032626,DTXSID3032626,Compound_484,Spectra_484
485,657249,CAS_RN: 657-24-9,Metformin,CN(C)C(=N)NC(=N)N,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,C4H11N5,129.1014,DTXSID2023270,DTXSID2023270,Compound_485,Spectra_485
486,59518,CAS_RN: 59-51-8,Methionine,CSCCC(C(=O)O)N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",FFEARJCKVFRZRR-UHFFFAOYSA-N,C5H11NO2S,149.0510,DTXSID9020821,DTXSID9020821,Compound_486,Spectra_486
487,62697738,CAS_RN: 62697-73-8,Methionine sulfoxide,CS(=O)CCC(C(=O)O)N,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",QEFRNWWLZKMPFJ-UHFFFAOYSA-N,C5H11NO3S,165.0460,-,-,Compound_487,Spectra_487
488,105453,CAS_RN: 105-45-3,Methyl acetoacetate,CC(=O)CC(=O)OC,"InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3",WRQNANDWMGAFTP-UHFFFAOYSA-N,C5H8O3,116.0473,DTXSID9026716,DTXSID9026716,Compound_488,Spectra_488
489,1912330,CAS_RN: 1912-33-0,Methyl indole-3-acetate,COC(=O)CC1=CNC2=CC=CC=C21,"InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3",KTHADMDGDNYQRX-UHFFFAOYSA-N,C11H11NO2,189.0790,DTXSID40172639,DTXSID40172639,Compound_489,Spectra_489
490,1205089,CAS_RN: 1205-08-9,Methylhippuric acid,COC(=O)CNC(=O)C1=CC=CC=C1,"InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)",XTKVNQKOTKPCKM-UHFFFAOYSA-N,C10H11NO3,193.0739,DTXSID90152880,DTXSID90152880,Compound_490,Spectra_490
491,2625492,CAS_RN: 2625-49-2,Methylimidazoleacetic acid,CN1C=C(N=C1)CC(=O)O,"InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)",ZHCKPJGJQOPTLB-UHFFFAOYSA-N,C6H8N2O2,140.0586,DTXSID30180884,DTXSID30180884,Compound_491,Spectra_491
492,674260,CAS_RN: 674-26-0,Mevalonolactone,O=C1OCCC(O)(C)C1,"InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3",JYVXNLLUYHCIIH-UHFFFAOYSA-N,C6H10O3,130.0630,-,-,Compound_492,Spectra_492
493,20290099,CAS_RN: 20290-09-9,Morphine-3-glucuronide,O=C(O)C6OC(Oc2c1OC5C(O)\C=C/C4C3N(C)CCC45c1c(cc2)C3)C(O)C(O)C6O,"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1",WAEXKFONHRHFBZ-ZXDZBKESSA-N,C23H27NO9,461.1686,DTXSID80174157,DTXSID80174157,Compound_493,Spectra_493
494,20290102,CAS_RN: 20290-10-2,Morphine 6-β-D-glucuronide,O=C(O)C6OC(OC1/C=C\C5C24c3c(ccc(O)c3OC12)CC5N(C)CC4)C(O)C(O)C6O,"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1",GNJCUHZOSOYIEC-GAROZEBRSA-N,C23H27NO9,461.1686,DTXSID40174158,DTXSID40174158,Compound_494,Spectra_494
495,1114416,CAS_RN: 1114-41-6,Muramic acid,O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C,"InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)",MSFSPUZXLOGKHJ-UHFFFAOYSA-N,C9H17NO7,251.1005,-,-,Compound_495,Spectra_495
496,2490973,CAS_RN: 2490-97-3,N-Acetyl-L-glutamine,O=C(NC(C(=O)O)CCC(=O)N)C,"InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1",KSMRODHGGIIXDV-YFKPBYRVSA-N,C7H12N2O4,188.0797,-,-,Compound_496,Spectra_496
497,121697,CAS_RN: 121-69-7,"N,N-Dimethylaniline",CN(C)C1=CC=CC=C1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",JLTDJTHDQAWBAV-UHFFFAOYSA-N,C8H11N,121.0891,DTXSID2020507,DTXSID2020507,Compound_497,Spectra_497
498,1118689,CAS_RN: 1118-68-9,"N,N-Dimethylglycine",CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",FFDGPVCHZBVARC-UHFFFAOYSA-N,C4H9NO2,103.0633,DTXSID6074336,DTXSID6074336,Compound_498,Spectra_498
499,25593720,CAS_RN: 25593-72-0,N1-Acetylspermine,CC(=O)NCCCNCCCCNCCCN,"InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)",GUNURVWAJRRUAV-UHFFFAOYSA-N,C12H28N4O,244.2263,DTXSID40180274,DTXSID40180274,Compound_499,Spectra_499
500,3768181,CAS_RN: 3768-18-1,N4-Acetylcytidine,O=C(N/C/1=N/C(=O)N(\C=C\1)C2OC(C(O)C2O)CO)C,"InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9-,10-/m1/s1",NIDVTARKFBZMOT-PEBGCTIMSA-N,C11H15N3O6,285.0961,-,-,Compound_500,Spectra_500
501,692046,CAS_RN: 692-04-6,N6-Acetyl-L-lysine,O=C(NCCCCC(N)C(=O)O)C,"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",DTERQYGMUDWYAZ-ZETCQYMHSA-N,C8H16N2O3,188.1161,-,-,Compound_501,Spectra_501
502,443721,CAS_RN: 443-72-1,N6-Methyladenine,CNC1=NC=NC2=C1NC=N2,"InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)",CKOMXBHMKXXTNW-UHFFFAOYSA-N,C6H7N5,149.0701,DTXSID1020857,DTXSID1020857,Compound_502,Spectra_502
503,13431248,CAS_RN: 13431-24-8,N8-Acetylspermidine,CC(=O)NCCCCNCCCN,"InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)",FONIWJIDLJEJTL-UHFFFAOYSA-N,C9H21N3O,187.1685,DTXSID60158637,DTXSID60158637,Compound_503,Spectra_503
504,51592,CAS_RN: 51-59-2,N-Acetyl-5-aminosalicylic acid,O=C(O)c1cc(ccc1O)NC(=O)C,"InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)",GEFDRROBUCULOD-UHFFFAOYSA-N,C9H9NO4,195.0532,DTXSID80199002,DTXSID80199002,Compound_504,Spectra_504
505,3106852,CAS_RN: 3106-85-2,N-Acetyl-1-aspartylglutamic acid,CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O,"InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)",OPVPGKGADVGKTG-UHFFFAOYSA-N,C11H16N2O8,304.0907,-,-,Compound_505,Spectra_505
506,32181592,CAS_RN: 32181-59-2,N-Acetyl-D-lactosamine,O=C(NC2C(O)C(OC1OC(C(O)C(O)C1O)CO)C(OC2O)CO)C,"InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1",KFEUJDWYNGMDBV-RPHKZZMBSA-N,C14H25NO11,383.1428,-,-,Compound_506,Spectra_506
507,5817083,CAS_RN: 5817-08-3,N-Acetyl-DL-glutamic acid,CC(=O)NC(CCC(=O)O)C(=O)O,"InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)",RFMMMVDNIPUKGG-UHFFFAOYSA-N,C7H11NO5,189.0637,-,-,Compound_507,Spectra_507
508,97143,CAS_RN: 97-14-3,N-Acetyl-DL-serine,CC(=O)NC(CO)C(=O)O,"InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)",JJIHLJJYMXLCOY-UHFFFAOYSA-N,C5H9NO4,147.0532,DTXSID60326233,DTXSID60326233,Compound_508,Spectra_508
509,15537710,CAS_RN: 15537-71-0,N-Acetyl-D-penicillamine,CC(=O)NC(C(=O)O)C(C)(C)S,"InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)/t5-/m0/s1",MNNBCKASUFBXCO-YFKPBYRVSA-N,C7H13NO3S,191.0616,-,-,Compound_509,Spectra_509
510,56353152,CAS_RN: 56353-15-2,N-Acetyl-L-carnosine,O=C(NCCC(=O)NC(C(=O)O)Cc1cncn1)C,"InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)",BKAYIFDRRZZKNF-UHFFFAOYSA-N,C11H16N4O4,268.1172,-,-,Compound_510,Spectra_510
511,616911,CAS_RN: 616-91-1,N-Acetyl-L-cysteine,CC(=O)NC(CS)C(=O)O,"InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1",PWKSKIMOESPYIA-BYPYZUCNSA-N,C5H9NO3S,163.0303,DTXSID5020021,DTXSID5020021,Compound_511,Spectra_511
512,1188212,CAS_RN: 1188-21-2,N-Acetyl-L-leucine,CC(C)CC(C(=O)O)NC(=O)C,"InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1",WXNXCEHXYPACJF-ZETCQYMHSA-N,C8H15NO3,173.1052,DTXSID6045870,DTXSID6045870,Compound_512,Spectra_512
513,6205089,CAS_RN: 6205-08-9,N-Acetylornithine,O=C(NC(C(=O)O)CCCN)C,"InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)",JRLGPAXAGHMNOL-UHFFFAOYSA-N,C7H14N2O3,174.1004,-,-,Compound_513,Spectra_513
514,5699412,CAS_RN: 5699-41-2,N-Acetylputrescine,CC(=O)NCCCCN,"InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)",KLZGKIDSEJWEDW-UHFFFAOYSA-N,C6H14N2O,130.1106,DTXSID80205596,DTXSID80205596,Compound_514,Spectra_514
515,210545236,CAS_RN: 210545-23-6,N-α-L-Acetyl-arginine,O=C(NC(C(=O)O)CCC/N=C(\N)N)C,"InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1",SNEIUMQYRCDYCH-LURJTMIESA-N,C8H16N4O3,216.1222,-,-,Compound_515,Spectra_515
516,2776934,CAS_RN: 2776-93-4,2-Acetamido-N-β-aspartyl-2-deoxyhexopyranosylamine,O=C(NC1OC(C(O)C(O)C1NC(=O)C)CO)CC(C(=O)O)N,"InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1",YTTRPBWEMMPYSW-HRRFRDKFSA-N,C12H21N3O8,335.1329,-,-,Compound_516,Spectra_516
517,98920,CAS_RN: 98-92-0,Nicotinamide,C1=CC(=CN=C1)C(=O)N,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",DFPAKSUCGFBDDF-UHFFFAOYSA-N,C6H6N2O,122.0480,DTXSID2020929,DTXSID2020929,Compound_517,Spectra_517
518,22083745,CAS_RN: 22083-74-5,Nicotine,CN1CCCC1C2=CN=CC=C2,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3",SNICXCGAKADSCV-UHFFFAOYSA-N,C10H14N2,162.1157,DTXSID3048154,DTXSID3048154,Compound_518,Spectra_518
519,59676,CAS_RN: 59-67-6,Nicotinic acid,C1=CC(=CN=C1)C(=O)O,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",PVNIIMVLHYAWGP-UHFFFAOYSA-N,C6H5NO2,123.0320,DTXSID1020932,DTXSID1020932,Compound_519,Spectra_519
520,583084,CAS_RN: 583-08-4,Nicotinuric acid,C1=CC(=CN=C1)C(=O)NCC(=O)O,"InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)",ZBSGKPYXQINNGF-UHFFFAOYSA-N,C8H8N2O3,180.0535,DTXSID50207022,DTXSID50207022,Compound_520,Spectra_520
521,6384925,CAS_RN: 6384-92-5,N-Methyl-D-aspartic acid (NMDA),CNC(CC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1",HOKKHZGPKSLGJE-GSVOUGTGSA-N,C5H9NO4,147.0532,DTXSID8041082,DTXSID8041082,Compound_521,Spectra_521
522,713053,CAS_RN: 713-05-3,Oxoamide,O=C(c1cccnc1)CCC(=O)NC,"InChI=1S/C10H12N2O2/c1-11-10(14)5-4-9(13)8-3-2-6-12-7-8/h2-3,6-7H,4-5H2,1H3,(H,11,14)",WOOSCPWOYYLIHS-UHFFFAOYSA-N,C10H12N2O2,192.0899,-,-,Compound_522,Spectra_522
523,114330,CAS_RN: 114-33-0,N-Methylnicotinamide,CNC(=O)C1=CN=CC=C1,"InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)",ZYVXHFWBYUDDBM-UHFFFAOYSA-N,C7H8N2O,136.0637,-,-,Compound_523,Spectra_523
524,61494,CAS_RN: 61-49-4,N-Methyltryptamine,CNCCC1=CNC2=CC=CC=C21,"InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3",NCIKQJBVUNUXLW-UHFFFAOYSA-N,C11H14N2,174.1157,DTXSID70209846,DTXSID70209846,Compound_524,Spectra_524
525,494973,CAS_RN: 494-97-3,Nornicotine,C1CC(NC1)C2=CN=CC=C2,"InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2",MYKUKUCHPMASKF-UHFFFAOYSA-N,C9H12N2,148.1000,-,-,Compound_525,Spectra_525
526,4486424,CAS_RN: 4486-42-4,"O,O-Diethyl thiophosphate",CCOP(=S)(O)OCC,"InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)",PKUWKAXTAVNIJR-UHFFFAOYSA-N,C4H11O3PS,170.0167,-,-,Compound_526,Spectra_526
527,5147002,CAS_RN: 5147-00-2,O-Acetylserine,O=C(OCC(N)C(=O)O)C,"InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1",VZXPDPZARILFQX-BYPYZUCNSA-N,C5H9NO4,147.0532,-,-,Compound_527,Spectra_527
528,303479,CAS_RN: 303-47-9,Ochratoxin A,O=C(O)C(NC(=O)c1c(O)c2c(c(Cl)c1)CC(OC2=O)C)Cc3ccccc3,"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15?/m1/s1",RWQKHEORZBHNRI-INHVJJQHSA-N,C20H18ClNO6,403.0823,-,-,Compound_528,Spectra_528
529,487547,CAS_RN: 487-54-7,2-Hydroxyhippuric acid,C1=CC=C(C(=C1)C(=O)NCC(=O)O)O,"InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)",ONJSZLXSECQROL-UHFFFAOYSA-N,C9H9NO4,195.0532,DTXSID70197592,DTXSID70197592,Compound_529,Spectra_529
530,301020,CAS_RN: 301-02-0,Oleamide,CCCCCCCC/C=C/CCCCCCCC(=O)N,"InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-",FATBGEAMYMYZAF-KTKRTIGZSA-N,C18H35NO,281.2719,DTXSID6027137,DTXSID6027137,Compound_530,Spectra_530
531,616079,CAS_RN: 616-07-9,Ornithine,C(CC(C(=O)O)N)CN,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)",AHLPHDHHMVZTML-UHFFFAOYSA-N,C5H12N2O2,132.0899,-,-,Compound_531,Spectra_531
532,65861,CAS_RN: 65-86-1,Orotic acid,C1=C(NC(=O)NC1=O)C(=O)O,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",PXQPEWDEAKTCGB-UHFFFAOYSA-N,C5H4N2O4,156.0171,DTXSID0025814,DTXSID0025814,Compound_532,Spectra_532
533,4130192,CAS_RN: 4130-19-2,"P1,P4-Bis(5'-guanosyl) tetraphosphate",O=C6/N=C(/N)Nc1c6ncn1C2OC(C(O)C2O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5OC(n3cnc4c3NC(=N/C4=O)\N)C(O)C5O,"InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1",OLGWXCQXRSSQPO-MHARETSRSA-N,C20H28N10O21P4,868.0381,-,-,Compound_533,Spectra_533
534,100094,CAS_RN: 100-09-4,4-Anisic acid,COC1=CC=C(C=C1)C(=O)O,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",ZEYHEAKUIGZSGI-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID4059205,DTXSID4059205,Compound_534,Spectra_534
535,16485102,CAS_RN: 16485-10-2,Panthenol,CC(C)(CO)C(C(=O)NCCCO)O,"InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)",SNPLKNRPJHDVJA-UHFFFAOYSA-N,C9H19NO4,205.1314,DTXSID3044598,DTXSID3044598,Compound_535,Spectra_535
536,79834,CAS_RN: 79-83-4,Pantothenic acid,CC(C)(CO)C(C(=O)NCCC(=O)O)O,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1",GHOKWGTUZJEAQD-ZETCQYMHSA-N,C9H17NO5,219.1107,DTXSID9023417,DTXSID9023417,Compound_536,Spectra_536
537,56382,CAS_RN: 56-38-2,Parathion,CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],"InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",LCCNCVORNKJIRZ-UHFFFAOYSA-N,C10H14NO5PS,291.0330,DTXSID7021100,DTXSID7021100,Compound_537,Spectra_537
538,298000,CAS_RN: 298-00-0,Parathion-methyl,COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],"InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3",RLBIQVVOMOPOHC-UHFFFAOYSA-N,C8H10NO5PS,263.0017,DTXSID1020855,DTXSID1020855,Compound_538,Spectra_538
539,7400080,CAS_RN: 7400-08-0,4-Coumaric acid,C1=CC(=CC=C1/C=C/C(=O)O)O,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",NGSWKAQJJWESNS-ZZXKWVIFSA-N,C9H8O3,164.0473,-,-,Compound_539,Spectra_539
540,500981,CAS_RN: 500-98-1,Phenylacetylglycine,C1=CC=C(C=C1)CC(=O)NCC(=O)O,"InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)",UTYVDVLMYQPLQB-UHFFFAOYSA-N,C10H11NO3,193.0739,DTXSID40198177,DTXSID40198177,Compound_540,Spectra_540
541,28047156,CAS_RN: 28047-15-6,N-Phenylacetylglutamine,C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O,"InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1",JFLIEFSWGNOPJJ-JTQLQIEISA-N,C13H16N2O4,264.1110,DTXSID90182324,DTXSID90182324,Compound_541,Spectra_541
542,60822,CAS_RN: 60-82-2,Phloretin,C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O,"InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2",VGEREEWJJVICBM-UHFFFAOYSA-N,C15H14O5,274.0841,DTXSID6022393,DTXSID6022393,Compound_542,Spectra_542
543,4408780,CAS_RN: 4408-78-0,Phosphonoacetic acid,C(C(=O)O)P(=O)(O)O,"InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",XUYJLQHKOGNDPB-UHFFFAOYSA-N,C2H5O5P,139.9875,DTXSID2045107,DTXSID2045107,Compound_543,Spectra_543
544,83863,CAS_RN: 83-86-3,Phytic acid,C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O,"InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)",IMQLKJBTEOYOSI-UHFFFAOYSA-N,C6H18O24P6,659.8614,-,-,Compound_544,Spectra_544
545,554621,CAS_RN: 554-62-1,"2-Amino-1,3,4-octadecanetriol",OC(CCCCCCCCCCCCCC)C(O)C(N)CO,"InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1",AERBNCYCJBRYDG-KSZLIROESA-N,C18H39NO3,317.2930,DTXSID80203951,DTXSID80203951,Compound_545,Spectra_545
546,10083246,CAS_RN: 10083-24-6,Piceatannol,C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O,"InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+",CDRPUGZCRXZLFL-OWOJBTEDSA-N,C14H12O4,244.0736,DTXSID6040587,DTXSID6040587,Compound_546,Spectra_546
547,98986,CAS_RN: 98-98-6,Picolinic acid,C1=CC=NC(=C1)C(=O)O,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",SIOXPEMLGUPBBT-UHFFFAOYSA-N,C6H5NO2,123.0320,DTXSID7031903,DTXSID7031903,Compound_547,Spectra_547
548,535751,CAS_RN: 535-75-1,Pipecolic acid,C1CCNC(C1)C(=O)O,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)",HXEACLLIILLPRG-UHFFFAOYSA-N,C6H11NO2,129.0790,DTXSID40862144,DTXSID40862144,Compound_548,Spectra_548
549,29232937,CAS_RN: 29232-93-7,Pirimiphos methyl,CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C,"InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3",QHOQHJPRIBSPCY-UHFFFAOYSA-N,C11H20N3O3PS,305.0963,DTXSID0024266,DTXSID0024266,Compound_549,Spectra_549
550,98679,CAS_RN: 98-67-9,4-Phenolsulfonic acid,C1=CC(=CC=C1O)S(=O)(=O)O,"InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",FEPBITJSIHRMRT-UHFFFAOYSA-N,C6H6O4S,173.9987,DTXSID1046421,DTXSID1046421,Compound_550,Spectra_550
551,53032,CAS_RN: 53-03-2,Prednisone,CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C,"InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",XOFYZVNMUHMLCC-ZPOLXVRWSA-N,C21H26O5,358.1780,DTXSID4021185,DTXSID4021185,Compound_551,Spectra_551
552,145131,CAS_RN: 145-13-1,Pregnenolone,CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C,"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1",ORNBQBCIOKFOEO-QGVNFLHTSA-N,C21H32O2,316.2402,DTXSID1036541,DTXSID1036541,Compound_552,Spectra_552
553,57830,CAS_RN: 57-83-0,Progesterone,CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1",RJKFOVLPORLFTN-LEKSSAKUSA-N,C21H30O2,314.2246,DTXSID3022370,DTXSID3022370,Compound_553,Spectra_553
554,NULL,CAS_RN: NULL,6-Acetylcodeine,CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(c5c4[C@@]2(CCN3C)[C@H]1O5)OC,"InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1",MFXFQKMUCYHPFQ-BKRJIHRRSA-N,C20H23NO4,341.1627,-,-,Compound_554,Spectra_554
555,2784738,CAS_RN: 2784-73-8,6-Acetylmorphine,CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C,"InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1",JJGYGPZNTOPXGV-SSTWWWIQSA-N,C19H21NO4,327.1471,DTXSID60182154,DTXSID60182154,Compound_555,Spectra_555
556,88936087,CAS_RN: 88936-08-7,6β-Hydroxyfluoxymesterone,CC12CCC(=O)C=C1C(CC1C3CCC(C)(C3(C)CC(C21F)O)O)O,"InChI=1S/C20H29FO4/c1-17-6-4-11(22)8-14(17)15(23)9-13-12-5-7-19(3,25)18(12,2)10-16(24)20(13,17)21/h8,12-13,15-16,23-25H,4-7,9-10H2,1-3H3",SAMKMXPGYNTUIZ-UHFFFAOYSA-N,C20H29FO4,352.2050,-,-,Compound_556,Spectra_556
557,58184,CAS_RN: 58-18-4,17α-Methyltestosterone,CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C,"InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1",GCKMFJBGXUYNAG-HLXURNFRSA-N,C20H30O2,302.2246,DTXSID1033664,DTXSID1033664,Compound_557,Spectra_557
558,2578576,CAS_RN: 2578-57-6,Prolylglycine,C1CC(NC1)C(=O)NCC(=O)O,"InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1",RNKSNIBMTUYWSH-YFKPBYRVSA-N,C7H12N2O3,172.0848,-,-,Compound_558,Spectra_558
559,52899077,CAS_RN: 52899-07-7,Prolylleucine,CC(C)CC(C(=O)O)NC(=O)C1CCCN1,"InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",ZKQOUHVVXABNDG-IUCAKERBSA-N,C11H20N2O3,228.1474,-,-,Compound_559,Spectra_559
560,147853,CAS_RN: 147-85-3,Proline,C1CC(NC1)C(=O)O,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",ONIBWKKTOPOVIA-BYPYZUCNSA-N,C5H9NO2,115.0633,DTXSID5044021,DTXSID5044021,Compound_560,Spectra_560
561,3568249,CAS_RN: 3568-24-9,Propionylpromazine,CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C,"InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3",ZQTVCQIJTREKSP-UHFFFAOYSA-N,C20H24N2OS,340.1609,DTXSID3046950,DTXSID3046950,Compound_561,Spectra_561
562,525666,CAS_RN: 525-66-6,Propranolol,CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O,"InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3",AQHHHDLHHXJYJD-UHFFFAOYSA-N,C16H21NO2,259.1572,DTXSID6023525,DTXSID6023525,Compound_562,Spectra_562
563,13345512,CAS_RN: 13345-51-2,Prostaglandin B1,O=C1/C(=C(/C=C/C(O)CCCCC)CC1)CCCCCCC(=O)O,"InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1",YBHMPNRDOVPQIN-VSOYFRJCSA-N,C20H32O4,336.2301,-,-,Compound_563,Spectra_563
564,130869,CAS_RN: 130-86-9,Protopine,CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3,"InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3",GPTFURBXHJWNHR-UHFFFAOYSA-N,C20H19NO5,353.1263,DTXSID90156282,DTXSID90156282,Compound_564,Spectra_564
565,2238906,CAS_RN: 2238-90-6,Psychosine,CCCCCCCCCCCCC\C=C\C(O)C(N)COC1OC(CO)C(O)C(O)C1O,"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21+,22+,23-,24-/m1/s1",HHJTWTPUPVQKNA-COTUJBGDSA-N,C24H47NO7,461.3353,-,-,Compound_565,Spectra_565
566,120730,CAS_RN: 120-73-0,Purine,C1=C2C(=NC=N2)N=CN1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",KDCGOANMDULRCW-UHFFFAOYSA-N,C5H4N4,120.0436,DTXSID5074470,DTXSID5074470,Compound_566,Spectra_566
567,66728,CAS_RN: 66-72-8,Pyridoxal,CC1=NC=C(C(=C1O)C=O)CO,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",RADKZDMFGJYCBB-UHFFFAOYSA-N,C8H9NO3,167.0582,DTXSID4046020,DTXSID4046020,Compound_567,Spectra_567
568,85870,CAS_RN: 85-87-0,Pyridoxamine,CC1=NC=C(C(=C1O)CN)CO,"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",NHZMQXZHNVQTQA-UHFFFAOYSA-N,C8H12N2O2,168.0899,DTXSID6046929,DTXSID6046929,Compound_568,Spectra_568
569,529964,CAS_RN: 529-96-4,Pyridoxamine 5-phosphate,CC1=NC=C(C(=C1O)CN)COP(=O)(O)O,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",ZMJGSOSNSPKHNH-UHFFFAOYSA-N,C8H13N2O5P,248.0562,DTXSID3046825,DTXSID3046825,Compound_569,Spectra_569
570,65236,CAS_RN: 65-23-6,Pyridoxine,CC1=NC=C(C(=C1O)CO)CO,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",LXNHXLLTXMVWPM-UHFFFAOYSA-N,C8H11NO3,169.0739,DTXSID4023541,DTXSID4023541,Compound_570,Spectra_570
571,87661,CAS_RN: 87-66-1,Pyrogallol,C1=CC(=C(C(=C1)O)O)O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",WQGWDDDVZFFDIG-UHFFFAOYSA-N,C6H6O3,126.0317,DTXSID6025983,DTXSID6025983,Compound_571,Spectra_571
572,634979,CAS_RN: 634-97-9,Pyrrole-2-carboxylic acid,C1=CNC(=C1)C(=O)O,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",WRHZVMBBRYBTKZ-UHFFFAOYSA-N,C5H5NO2,111.0320,DTXSID50212813,DTXSID50212813,Compound_572,Spectra_572
573,102294,CAS_RN: 102-29-4,Resorcinol monoacetate,CC(=O)OC1=CC=CC(=C1)O,"InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3",ZZPKZRHERLGEKA-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID6045901,DTXSID6045901,Compound_573,Spectra_573
574,501360,CAS_RN: 501-36-0,Resveratrol,C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O,"InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+",LUKBXSAWLPMMSZ-OWOJBTEDSA-N,C14H12O3,228.0786,DTXSID4031980,DTXSID4031980,Compound_574,Spectra_574
575,31570044,CAS_RN: 31570-04-4,Irgafos 168,CC(C)(C)c1ccc(c(c1)C(C)(C)C)OP(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C,"InChI=1S/C42H63O3P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3",JKIJEFPNVSHHEI-UHFFFAOYSA-N,C42H63O3P,646.4515,DTXSID2027969,DTXSID2027969,Compound_575,Spectra_575
576,28981977,CAS_RN: 28981-97-7,Alprazolam,CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4,"InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3",VREFGVBLTWBCJP-UHFFFAOYSA-N,C17H13ClN4,308.0829,DTXSID4022577,DTXSID4022577,Compound_576,Spectra_576
577,13655522,CAS_RN: 13655-52-2,Alprenolol,CC(C)NCC(COC1=CC=CC=C1CC=C)O,"InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3",PAZJSJFMUHDSTF-UHFFFAOYSA-N,C15H23NO2,249.1729,DTXSID0045127,DTXSID0045127,Compound_577,Spectra_577
578,2207503,CAS_RN: 2207-50-3,Aminorex,C1C(OC(=N1)N)C2=CC=CC=C2,"InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)",SYAKTDIEAPMBAL-UHFFFAOYSA-N,C9H10N2O,162.0793,-,-,Compound_578,Spectra_578
579,50486,CAS_RN: 50-48-6,Amitriptyline,CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,"InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3",KRMDCWKBEZIMAB-UHFFFAOYSA-N,C20H23N,277.1830,DTXSID7022594,DTXSID7022594,Compound_579,Spectra_579
580,88150429,CAS_RN: 88150-42-9,Amlodipine,CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN,"InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3",HTIQEAQVCYTUBX-UHFFFAOYSA-N,C20H25ClN2O5,408.1452,DTXSID7022596,DTXSID7022596,Compound_580,Spectra_580
581,40774730,CAS_RN: 40774-73-0,Anabasine,C1CCNC(C1)C2=CN=CC=C2,"InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2",MTXSIJUGVMTTMU-UHFFFAOYSA-N,C10H14N2,162.1157,-,-,Compound_581,Spectra_581
582,484935,CAS_RN: 484-93-5,Anhydroecgonine,CN1C2CCC1C(=CC2)C(=O)O,"InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)",HZGRVVUQEIBCMS-UHFFFAOYSA-N,C9H13NO2,167.0946,-,-,Compound_582,Spectra_582
583,50373109,CAS_RN: 50373-10-9,Anhydroecgonine methyl ester,CN1[C@@H]2CC=C([C@H]1CC2)C(=O)OC,"InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m1/s1",MPSNEAHFGOEKBI-VXNVDRBHSA-N,C10H15NO2,181.1103,DTXSID20276220,DTXSID20276220,Compound_583,Spectra_583
584,29122687,CAS_RN: 29122-68-7,Atenolol,CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O,"InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)",METKIMKYRPQLGS-UHFFFAOYSA-N,C14H22N2O3,266.1630,DTXSID2022628,DTXSID2022628,Compound_584,Spectra_584
585,1134470,CAS_RN: 1134-47-0,Baclofen,C1=CC(=CC=C1C(CC(=O)O)CN)Cl,"InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)",KPYSYYIEGFHWSV-UHFFFAOYSA-N,C10H12ClNO2,213.0557,DTXSID5022641,DTXSID5022641,Compound_585,Spectra_585
586,107447030,CAS_RN: 107447-03-0,"1,3-Benzodioxolylbutanamine (BDB)",CCC(CC1=CC2=C(C=C1)OCO2)N,"InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3",VHMRXGAIDDCGDU-UHFFFAOYSA-N,C11H15NO2,193.1103,-,-,Compound_586,Spectra_586
587,23602780,CAS_RN: 23602-78-0,Benfluorex,CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2,"InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3",CJAVTWRYCDNHSM-UHFFFAOYSA-N,C19H20F3NO2,351.1446,DTXSID5048471,DTXSID5048471,Compound_587,Spectra_587
588,41859670,CAS_RN: 41859-67-0,Benzafibrate,CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)",IIBYAHWJQTYFKB-UHFFFAOYSA-N,C19H20ClNO4,361.1081,DTXSID3029869,DTXSID3029869,Compound_588,Spectra_588
589,146178,CAS_RN: 146-17-8,Flavin mononucleotide (FMN),CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",FVTCRASFADXXNN-SCRDCRAPSA-N,C17H21N4O9P,456.1046,DTXSID8023559,DTXSID8023559,Compound_589,Spectra_589
590,83885,CAS_RN: 83-88-5,Riboflavin,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",AUNGANRZJHBGPY-SCRDCRAPSA-N,C17H20N4O6,376.1383,DTXSID8021777,DTXSID8021777,Compound_590,Spectra_590
591,25875518,CAS_RN: 25875-51-8,Robenidine,C1=CC(=CC=C1/C=N/NC(=N)N/N=C/C2=CC=C(C=C2)Cl)Cl,"InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+",MOOFYEJFXBSZGE-LQGKIZFRSA-N,C15H13Cl2N5,333.0548,-,-,Compound_591,Spectra_591
592,979920,CAS_RN: 979-92-0,S-Adenosylhomocysteine,O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",ZJUKTBDSGOFHSH-WFMPWKQPSA-N,C14H20N6O5S,384.1216,-,-,Compound_592,Spectra_592
593,65452,CAS_RN: 65-45-2,Salicylamide,C1=CC=C(C(=C1)C(=O)N)O,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)",SKZKKFZAGNVIMN-UHFFFAOYSA-N,C7H7NO2,137.0477,DTXSID3021726,DTXSID3021726,Compound_593,Spectra_593
594,525724,CAS_RN: 525-72-4,Salsolinol,CC1C2=CC(=C(C=C2CCN1)O)O,"InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3",IBRKLUSXDYATLG-UHFFFAOYSA-N,C10H13NO2,179.0946,-,-,Compound_594,Spectra_594
595,51343,CAS_RN: 51-34-3,Scopolamine,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",STECJAGHUSJQJN-UHFFFAOYSA-N,C17H21NO4,303.1471,-,-,Compound_595,Spectra_595
596,17094018,CAS_RN: 17094-01-8,Sepiapterin,O=C1\N=C(/NC=2NCC(=N/C1=2)\C(=O)C(O)C)N,"InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1",VPVOXUSPXFPWBN-VKHMYHEASA-N,C9H11N5O3,237.0862,-,-,Compound_596,Spectra_596
597,25138663,CAS_RN: 25138-66-3,S-Lactoylglutathione,O=C(SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(O)C,"InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1",VDYDCVUWILIYQF-CSMHCCOUSA-N,C13H21N3O8S,379.1049,-,-,Compound_597,Spectra_597
598,71443,CAS_RN: 71-44-3,Spermine,C(CCNCCCN)CNCCCN,"InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2",PFNFFQXMRSDOHW-UHFFFAOYSA-N,C10H26N4,202.2157,DTXSID9058781,DTXSID9058781,Compound_598,Spectra_598
599,107959,CAS_RN: 107-95-9,β-Alanine,C(CN)C(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",UCMIRNVEIXFBKS-UHFFFAOYSA-N,C3H7NO2,89.0477,DTXSID0030823,DTXSID0030823,Compound_599,Spectra_599
600,122623,CAS_RN: 122-62-3,Bis(2-ethylhexyl) sebacate,CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC,"InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3",VJHINFRRDQUWOJ-UHFFFAOYSA-N,C26H50O4,426.3709,DTXSID7025055,DTXSID7025055,Compound_600,Spectra_600
601,131544,CAS_RN: 131-54-4,"2,2'-Dihydroxy-4,4'-dimethoxybenzophenone",COC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O)O,"InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3",SODJJEXAWOSSON-UHFFFAOYSA-N,C15H14O5,274.0841,DTXSID6038875,DTXSID6038875,Compound_601,Spectra_601
602,938169,CAS_RN: 938-16-9,"2,2-Dimethylpropiophenone",CC(C)(C)C(=O)C1=CC=CC=C1,"InChI=1S/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3",OECPUBRNDKXFDX-UHFFFAOYSA-N,C11H14O,162.1045,DTXSID1048209,DTXSID1048209,Compound_602,Spectra_602
603,18778386,CAS_RN: 18778-38-6,"2,3,4'-Trimethoxychalcone",COC1=CC=C(C=C1)C(=O)/C=C/C2=C(C(=CC=C2)OC)OC,"InChI=1S/C18H18O4/c1-20-15-10-7-13(8-11-15)16(19)12-9-14-5-4-6-17(21-2)18(14)22-3/h4-12H,1-3H3/b12-9+",IECVLMVZGCYCSZ-FMIVXFBMSA-N,C18H18O4,298.1205,-,-,Compound_603,Spectra_603
604,131566,CAS_RN: 131-56-6,"2,4-Dihydroxybenzophenone",C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)O)O,"InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H",ZXDDPOHVAMWLBH-UHFFFAOYSA-N,C13H10O3,214.0630,DTXSID8022406,DTXSID8022406,Compound_604,Spectra_604
605,110032,CAS_RN: 110-03-2,"2,5-Dimethyl-2,5-hexandiol",CC(C)(CCC(C)(C)O)O,"InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3",ZWNMRZQYWRLGMM-UHFFFAOYSA-N,C8H18O2,146.1307,DTXSID0026830,DTXSID0026830,Compound_605,Spectra_605
606,78637,CAS_RN: 78-63-7,"2,5-Bis(tert-butylperoxy)2,5-dimethylhexane",CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,"InChI=1S/C16H34O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h11-12H2,1-10H3",DMWVYCCGCQPJEA-UHFFFAOYSA-N,C16H34O4,290.2457,DTXSID9025110,DTXSID9025110,Compound_606,Spectra_606
607,719222,CAS_RN: 719-22-2,"2,6-Di-tert-butyl-1,4-benzoquinone",CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C,"InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3",RDQSIADLBQFVMY-UHFFFAOYSA-N,C14H20O2,220.1463,DTXSID7021493,DTXSID7021493,Compound_607,Spectra_607
608,224789213,CAS_RN: 224789-21-3,"2-(2-Ethoxyphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one",CCCc1nc(C)c2c(=O)nc(c3ccccc3OCC)[nH]n12,"InChI=1S/C17H20N4O2/c1-4-8-14-18-11(3)15-17(22)19-16(20-21(14)15)12-9-6-7-10-13(12)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,22)",YRRWQMBIMZMVDB-UHFFFAOYSA-N,C17H20N4O2,312.1586,DTXSID80433458,DTXSID80433458,Compound_608,Spectra_608
609,134531150,CAS_RN: 134531-15-0,"2-(2H-Benzotriazol-2-yl)-4,6-bis(1-methyl-1-phenylethyl)phenol",CC(C)(C1=CC=CC=C1)C2=CC(=C(C(=C2)N3N=C4C=CC=CC4=N3)O)C(C)(C)C5=CC=CC=C5,"InChI=1S/C30H29N3O/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)27(20-23)33-31-25-17-11-12-18-26(25)32-33/h5-20,34H,1-4H3",OLFNXLXEGXRUOI-UHFFFAOYSA-N,C30H29N3O,447.2311,DTXSID2028985,DTXSID2028985,Compound_609,Spectra_609
610,108021892,CAS_RN: 108021-89-2,Octrizole,CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2,"InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3",IYAZLDLPUNDVAG-UHFFFAOYSA-N,C20H25N3O,323.1998,DTXSID9027522,DTXSID9027522,Compound_610,Spectra_610
611,2240224,CAS_RN: 2240-22-4,Benazol P,CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2,"InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3",MCPKSFINULVDNX-UHFFFAOYSA-N,C13H11N3O,225.0902,-,-,Compound_611,Spectra_611
612,112072,CAS_RN: 112-07-2,2-Butoxyethyl acetate,CCCCOCCOC(=O)C,"InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3",NQBXSWAWVZHKBZ-UHFFFAOYSA-N,C8H16O3,160.1099,DTXSID1026904,DTXSID1026904,Compound_612,Spectra_612
613,106797539,CAS_RN: 106797-53-9,2-Hydroxy-4'-(2-hydroxyethoxy)-2-methylpropiophenone,CC(C)(C(=O)C1=CC=C(C=C1)OCCO)O,"InChI=1S/C12H16O4/c1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13/h3-6,13,15H,7-8H2,1-2H3",GJKGAPPUXSSCFI-UHFFFAOYSA-N,C12H16O4,224.1049,DTXSID6044777,DTXSID6044777,Compound_613,Spectra_613
614,25703791,CAS_RN: 25703-79-1,2-Hydroxypropyl methacrylate,CC(COC(=O)C(=C)C)O,"InChI=1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3",VHSHLMUCYSAUQU-UHFFFAOYSA-N,C7H12O3,144.0786,DTXSID1029629,DTXSID1029629,Compound_614,Spectra_614
615,29267672,CAS_RN: 29267-67-2,2-Methoxyresorcinol,COC1=C(C=CC=C1O)O,"InChI=1S/C7H8O3/c1-10-7-5(8)3-2-4-6(7)9/h2-4,8-9H,1H3",QFYYAIBEHOEZKC-UHFFFAOYSA-N,C7H8O3,140.0473,DTXSID60183520,DTXSID60183520,Compound_615,Spectra_615
616,59483,CAS_RN: 59-48-3,2-Oxindole,C1C2=CC=CC=C2NC1=O,"InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)",JYGFTBXVXVMTGB-UHFFFAOYSA-N,C8H7NO,133.0528,-,-,Compound_616,Spectra_616
617,89725,CAS_RN: 89-72-5,2-sec-Butylphenol,CCC(C)C1=CC=CC=C1O,"InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3",NGFPWHGISWUQOI-UHFFFAOYSA-N,C10H14O,150.1045,DTXSID2022331,DTXSID2022331,Compound_617,Spectra_617
618,4906223,CAS_RN: 4906-22-3,"3,3',5,5'-Tetramethyldiphenoquinone",CC1=CC(=C2C=C(C)C(=O)C(=C2)C)C=C(C)C1=O,"InChI=1S/C16H16O2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,1-4H3",QDRFIDSUGRGGAY-UHFFFAOYSA-N,C16H16O2,240.1150,DTXSID6063644,DTXSID6063644,Compound_618,Spectra_618
619,89350,CAS_RN: 89-35-0,"3,5-Dihydroxy-2-naphthoic acid",C1=CC2=CC(=C(C=C2C(=C1)O)O)C(=O)O,"InChI=1S/C11H8O4/c12-9-3-1-2-6-4-8(11(14)15)10(13)5-7(6)9/h1-5,12-13H,(H,14,15)",YELLAPKUWRTITI-UHFFFAOYSA-N,C11H8O4,204.0423,DTXSID00237470,DTXSID00237470,Compound_619,Spectra_619
620,302965,CAS_RN: 302-96-5,Stanozolol,OC5(C)CCC4C3C(C2(Cc1c(nnc1)CC2CC3)C)CCC45C,"InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1",LKAJKIOFIWVMDJ-IYRCEVNGSA-N,C21H32N2O,328.2515,-,-,Compound_620,Spectra_620
621,1620980,CAS_RN: 1620-98-0,"3,5-di-tert-Butyl-4-hydroxybenzaldehyde",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O,"InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3",DOZRDZLFLOODMB-UHFFFAOYSA-N,C15H22O2,234.1620,DTXSID7057658,DTXSID7057658,Compound_621,Spectra_621
622,1421494,CAS_RN: 1421-49-4,"3,5-di-tert-Butyl-4-hydroxybenzoic acid",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)O,"InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)",YEXOWHQZWLCHHD-UHFFFAOYSA-N,C15H22O3,250.1569,DTXSID3061683,DTXSID3061683,Compound_622,Spectra_622
623,17610003,CAS_RN: 17610-00-3,"3,5-di-tert-Butylbenzaldehyde",CC(C)(C)C1=CC(=CC(=C1)C=O)C(C)(C)C,"InChI=1S/C15H22O/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-10H,1-6H3",BRUITYMDHWNCIG-UHFFFAOYSA-N,C15H22O,218.1671,DTXSID80361484,DTXSID80361484,Compound_623,Spectra_623
624,3318432,CAS_RN: 3318-43-2,3-Indoxyl phosphate,O=P(O)(O)OC1=CNC2=CC=CC=C21,"InChI=1S/C8H8NO4P/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H2,10,11,12)",JTNGEYANGCBZLK-UHFFFAOYSA-N,C8H8NO4P.2Na,213.0191,DTXSID0025442,DTXSID0025442,Compound_624,Spectra_624
625,645590,CAS_RN: 645-59-0,3-Phenylpropionitrile,C1=CC=C(C=C1)CCC#N,"InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2",ACRWYXSKEHUQDB-UHFFFAOYSA-N,C9H9N,131.0735,DTXSID4060949,DTXSID4060949,Compound_625,Spectra_625
626,90134104,CAS_RN: 90134-10-4,4-(Dibutylamino)benzaldehyde,CCCCN(CCCC)c1ccc(cc1)C=O,"InChI=1S/C15H23NO/c1-3-5-11-16(12-6-4-2)15-9-7-14(13-17)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3",VNWPLOWYHIDMEB-UHFFFAOYSA-N,C15H23NO,233.1780,DTXSID80345542,DTXSID80345542,Compound_626,Spectra_626
627,38861880,CAS_RN: 38861-88-0,4-Isobutylbenzoic acid,CC(C)Cc1ccc(cc1)C(=O)O,"InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)",VUBBCFWWSKOHTH-UHFFFAOYSA-N,C11H14O2,178.0994,DTXSID00192116,DTXSID00192116,Compound_627,Spectra_627
628,104052,CAS_RN: 104-05-2,4-tert-Butylcyclohexyl acetate,CC(=O)OC1CCC(CC1)C(C)(C)C,"InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3",MBZRJSQZCBXRGK-UHFFFAOYSA-N,C12H22O2,198.1620,DTXSID1027974,DTXSID1027974,Compound_628,Spectra_628
629,138370373,CAS_RN: 138370-37-3,"5,5-Methylenebix-2-hydroxy-4-methoxybenzophenone",COc1cc(c(cc1Cc1cc(c(cc1OC)O)C(=O)c1ccccc1)C(=O)c1ccccc1)O,"InChI=1S/C29H24O6/c1-34-26-16-24(30)22(28(32)18-9-5-3-6-10-18)14-20(26)13-21-15-23(25(31)17-27(21)35-2)29(33)19-11-7-4-8-12-19/h3-12,14-17,30-31H,13H2,1-2H3",DCBNMBIOGUANTC-UHFFFAOYSA-N,C29H24O6,468.1573,DTXSID3071723,DTXSID3071723,Compound_629,Spectra_629
630,67470,CAS_RN: 67-47-0,5-Hydroxymethyl-2-furaldehyde,C1=C(OC(=C1)C=O)CO,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2",NOEGNKMFWQHSLB-UHFFFAOYSA-N,C6H6O3,126.0317,DTXSID3030428,DTXSID3030428,Compound_630,Spectra_630
631,34217908,CAS_RN: 34217-90-8,Stercobilin,CCC1C(C(=O)NC1CC2=NC(=CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)C(=
C2C)CCC(=O)O)C,"InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,34H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b29-15+",TYOWQSLRVAUSMI-WKULSOCRSA-N,C33H46N4O6,594.3417,-,-,Compound_631,Spectra_631
632,10521912,CAS_RN: 10521-91-2,5-Phenyl-1-pentanol,C1=CC=C(C=C1)CCCCCO,"InChI=1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2",DPZMVZIQRMVBBW-UHFFFAOYSA-N,C11H16O,164.1201,DTXSID4065107,DTXSID4065107,Compound_632,Spectra_632
633,6563139,CAS_RN: 6563-13-9,6-Methoxyquinoline N-oxide,COC1=CC2=C(C=C1)[N+](=CC=C2)[O-],"InChI=1S/C10H9NO2/c1-13-9-4-5-10-8(7-9)3-2-6-11(10)12/h2-7H,1H3",BWEGRKPOJXNZSK-UHFFFAOYSA-N,C10H9NO2,175.0633,DTXSID00291678,DTXSID00291678,Compound_633,Spectra_633
634,3564736,CAS_RN: 3564-73-6,"10,11-Dihydrocarbamazepine",C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N,"InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)",PHNLCHMJDSSPDQ-UHFFFAOYSA-N,C15H14N2O,238.1106,DTXSID90189151,DTXSID90189151,Compound_634,Spectra_634
635,693572,CAS_RN: 693-57-2,12-Aminododecanoic acid,C(CCCCCC(=O)O)CCCCCN,"InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)",PBLZLIFKVPJDCO-UHFFFAOYSA-N,C12H25NO2,215.1885,DTXSID90883480,DTXSID90883480,Compound_635,Spectra_635
636,168081570,CAS_RN: 168081-57-0,15-Crown-5,C1COCCOCCOCCOCCO1,InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2,VFTFKUDGYRBSAL-UHFFFAOYSA-N,C10H20O5,220.1311,DTXSID7067746,DTXSID7067746,Compound_636,Spectra_636
637,55576551,CAS_RN: 55576-55-1,Acetanilide,CC(=O)NC1=CC=CC=C1,"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)",FZERHIULMFGESH-UHFFFAOYSA-N,C8H9NO,135.0684,-,-,Compound_637,Spectra_637
638,147676786,CAS_RN: 147676-78-6,Acetil acid,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)O)OCC)C,"InChI=1S/C18H20N4O4/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(18(24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,24,25)(H,19,20,23)",UUNWDXYDLDBMRV-UHFFFAOYSA-N,C18H20N4O4,356.1485,DTXSID90611629,DTXSID90611629,Compound_638,Spectra_638
639,831217017,CAS_RN: 831217-01-7,Acetildenafil,CCN1CCN(CC(C2=CC(C3=NC(C(CCC)=NN4C)=C4C(N3)=O)=C(OCC)C=C2)=O)CC1 ,"InChI=1S/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)",RRBRQNALHKQCAI-UHFFFAOYSA-N,C25H34N6O3,466.2692,DTXSID10232178,DTXSID10232178,Compound_639,Spectra_639
640,1261351283,CAS_RN: 1261351-28-3,Acetylvardenafil,CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(CC4)CC)OCC)C,"InChI=1S/C25H34N6O3/c1-5-8-22-26-17(4)23-25(33)27-24(28-31(22)23)19-15-18(9-10-21(19)34-7-3)20(32)16-30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,27,28,33)",XWSVFUHSNIIXMW-UHFFFAOYSA-N,C25H34N6O3,466.2692,DTXSID50858558,DTXSID50858558,Compound_640,Spectra_640
641,260946,CAS_RN: 260-94-6,Acridine,C1=CC=C2C(=C1)C=C3C=CC=CC3=N2,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,DZBUGLKDJFMEHC-UHFFFAOYSA-N,C13H9N,179.0735,DTXSID8059766,DTXSID8059766,Compound_641,Spectra_641
642,124049,CAS_RN: 124-04-9,Adipic acid,C(CCC(=O)O)CC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",WNLRTRBMVRJNCN-UHFFFAOYSA-N,C6H10O4,146.0579,DTXSID7021605,DTXSID7021605,Compound_642,Spectra_642
643,69727,CAS_RN: 69-72-7,Salicylic acid,C1=CC=C(C(=C1)C(=O)O)O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",YGSDEFSMJLZEOE-UHFFFAOYSA-N,C7H6O3,138.0317,DTXSID7026368,DTXSID7026368,Compound_643,Spectra_643
644,59468905,CAS_RN: 59468-90-5,α-Hydroxymidazolam,C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)CO,"InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2",QHSMEGADRFZVNE-UHFFFAOYSA-N,C18H13ClFN3O,341.0731,DTXSID50208175,DTXSID50208175,Compound_644,Spectra_644
645,385769846,CAS_RN: 385769-84-6,Aminotadalafil,C1C2C(=O)N(CC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)N,"InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2",VUKJGAVIWMPOOJ-UHFFFAOYSA-N,C21H18N4O4,390.1328,-,-,Compound_645,Spectra_645
646,43056639,CAS_RN: 43056-63-9,3-Amino-5-morpholinomethyl-2-oxazolidinone (AMOZ),C1COCCN1CC2CN(C(=O)O2)N,"InChI=1S/C8H15N3O3/c9-11-6-7(14-8(11)12)5-10-1-3-13-4-2-10/h7H,1-6,9H2",TVHAMVOINIHMEX-UHFFFAOYSA-N,C8H15N3O3,201.1113,-,-,Compound_646,Spectra_646
647,88686,CAS_RN: 88-68-6,Anthranilamide,C1=CC=C(C(=C1)C(=O)N)N,"InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)",PXBFMLJZNCDSMP-UHFFFAOYSA-N,C7H8N2O,136.0637,DTXSID2021789,DTXSID2021789,Compound_647,Spectra_647
648,503612473,CAS_RN: 503612-47-3,Apixaban,COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N,"InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)",QNZCBYKSOIHPEH-UHFFFAOYSA-N,C25H25N5O4,459.1907,DTXSID80436500,DTXSID80436500,Compound_648,Spectra_648
649,330784479,CAS_RN: 330784-47-9,Avanafil,COc1ccc(cc1Cl)CN=c1c(cnc([nH]1)N1CCC[C@H]1CO)C(=NCc1ncccn1)O,"InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1",WEAJZXNPAWBCOA-INIZCTEOSA-N,C23H26ClN7O3,483.1786,DTXSID50186727,DTXSID50186727,Compound_649,Spectra_649
650,83905015,CAS_RN: 83905-01-5,Azithromycin,CC[C@@H]1[C@](C)([C@@H]([C@@H](C)N(C)C[C@H](C)C[C@](C)([C@@H]([C@@H](C)[C@@H]([C@@H](C)C(=O)O1)O[C@H]1C[C@](C)([C@H]([C@H](C)O1)O)OC)O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)O)O)O)O,"InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",MQTOSJVFKKJCRP-BICOPXKESA-N,C38H72N2O12,748.5085,DTXSID8030760,DTXSID8030760,Compound_650,Spectra_650
651,2447576,CAS_RN: 2447-57-6,Sulfadoxine,COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N,"InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)",PJSFRIWCGOHTNF-UHFFFAOYSA-N,C12H14N4O4S,310.0736,DTXSID6023608,DTXSID6023608,Compound_651,Spectra_651
652,113558159,CAS_RN: 113558-15-9,Baohuoside I,CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)C,"InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1",NGMYNFJANBHLKA-LVKFHIPRSA-N,C27H30O10,514.1839,DTXSID40150457,DTXSID40150457,Compound_652,Spectra_652
653,55210,CAS_RN: 55-21-0,Benzamide,C1=CC=C(C=C1)C(=O)N,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",KXDAEFPNCMNJSK-UHFFFAOYSA-N,C7H7NO,121.0528,DTXSID0021709,DTXSID0021709,Compound_653,Spectra_653
654,107357,CAS_RN: 107-35-7,Taurine,C(CS(=O)(=O)O)N,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",XOAAWQZATWQOTB-UHFFFAOYSA-N,C2H7NO3S,125.0147,DTXSID3021304,DTXSID3021304,Compound_654,Spectra_654
655,122586521,CAS_RN: 122586-52-1,"Bis(1-octyloxy-2,2,6,6-tetramethyl-4-piperidyl) sebacate",CCCCCCCCON1C(C)(C)CC(CC1(C)C)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(C(C)(C)C1)OCCCCCCCC,"InChI=1S/C44H84N2O6/c1-11-13-15-17-23-27-31-49-45-41(3,4)33-37(34-42(45,5)6)51-39(47)29-25-21-19-20-22-26-30-40(48)52-38-35-43(7,8)46(44(9,10)36-38)50-32-28-24-18-16-14-12-2/h37-38H,11-36H2,1-10H3",OSIVCXJNIBEGCL-UHFFFAOYSA-N,C44H84N2O6,736.6329,-,-,Compound_655,Spectra_655
656,52829079,CAS_RN: 52829-07-9,"Bis(2,2,6,6-tetramethyl-4-piperidyl)sebacate",CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C,"InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3",XITRBUPOXXBIJN-UHFFFAOYSA-N,C28H52N2O4,480.3927,DTXSID0028030,DTXSID0028030,Compound_656,Spectra_656
657,846480,CAS_RN: 846-48-0,Boldenone,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@H]([C@@]3(C)CC[C@H]21)O,"InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1",RSIHSRDYCUFFLA-DYKIIFRCSA-N,C19H26O2,286.1933,-,-,Compound_657,Spectra_657
658,1812302,CAS_RN: 1812-30-2,Bromazepam,C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3,"InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)",VMIYHDSEFNYJSL-UHFFFAOYSA-N,C14H10BrN3O,315.0007,DTXSID40171081,DTXSID40171081,Compound_658,Spectra_658
659,487934,CAS_RN: 487-93-4,Bufotenin,CN(C)CCC1=CNC2=C1C=C(C=C2)O,"InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3",VTTONGPRPXSUTJ-UHFFFAOYSA-N,C12H16N2O,204.1263,DTXSID0048894,DTXSID0048894,Compound_659,Spectra_659
660,52485797,CAS_RN: 52485-79-7,Buprenorphine,CC(C)(C)[C@](C)([C@H]1C[C@]23CC[C@@]1([C@H]1[C@]43CCN(CC3CC3)[C@@H]2Cc2ccc(c(c42)O1)O)OC)O,"InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1",RMRJXGBAOAMLHD-IHFGGWKQSA-N,C29H41NO4,467.3036,DTXSID2022705,DTXSID2022705,Compound_660,Spectra_660
661,34841399,CAS_RN: 34841-39-9,Bupropion,CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C,"InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3",SNPPWIUOZRMYNY-UHFFFAOYSA-N,C13H18ClNO,239.1077,-,-,Compound_661,Spectra_661
662,36505847,CAS_RN: 36505-84-7,Buspirone,C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4,"InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2",QWCRAEMEVRGPNT-UHFFFAOYSA-N,C21H31N5O2,385.2478,DTXSID2022707,DTXSID2022707,Compound_662,Spectra_662
663,298464,CAS_RN: 298-46-4,Carbamazepine,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,C15H12N2O,236.0950,DTXSID4022731,DTXSID4022731,Compound_663,Spectra_663
664,944241525,CAS_RN: 944241-52-5,Carbodenafil,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)N4CCN(CC4)CC)OCC)C,"InChI=1S/C24H32N6O3/c1-5-8-18-20-21(28(4)27-18)23(31)26-22(25-20)17-15-16(9-10-19(17)33-7-3)24(32)30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,31)",BNQTXDVBJLRWNB-UHFFFAOYSA-N,C24H32N6O3,452.2536,DTXSID00747822,DTXSID00747822,Compound_664,Spectra_664
665,78444,CAS_RN: 78-44-4,Carisoprodol,CCCC(C)(COC(=O)N)COC(=O)NC(C)C,"InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)",OFZCIYFFPZCNJE-UHFFFAOYSA-N,C12H24N2O4,260.1736,DTXSID8024733,DTXSID8024733,Compound_665,Spectra_665
666,16735196,CAS_RN: 16735-19-6,Cathinone,CC(C(=O)C1=CC=CC=C1)N,"InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3",PUAQLLVFLMYYJJ-UHFFFAOYSA-N,C9H11NO,149.0841,-,-,Compound_666,Spectra_666
667,3568943,CAS_RN: 3568-94-3,cis-4-Methylaminorex,CC1C(c2ccccc2)OC(=N)N1,"InChI=1S/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)",LJQBMYDFWFGESC-UHFFFAOYSA-N,C10H12N2O,176.0950,-,-,Compound_667,Spectra_667
668,NULL,CAS_RN: NULL,Clenbuterol,CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O,"InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3",STJMRWALKKWQGH-UHFFFAOYSA-N,C12H18Cl2N2O,276.0796,DTXSID7022833,DTXSID7022833,Compound_668,Spectra_668
669,303491,CAS_RN: 303-49-1,Clomipramine,CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl,"InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3",GDLIGKIOYRNHDA-UHFFFAOYSA-N,C19H23ClN2,314.1550,DTXSID6022844,DTXSID6022844,Compound_669,Spectra_669
670,1622613,CAS_RN: 1622-61-3,Clonazepam,C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl,"InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)",DGBIGWXXNGSACT-UHFFFAOYSA-N,C15H10ClN3O3,315.0411,DTXSID1022845,DTXSID1022845,Compound_670,Spectra_670
671,4205907,CAS_RN: 4205-90-7,Clonidine,C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl,"InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)",GJSURZIOUXUGAL-UHFFFAOYSA-N,C9H9Cl2N3,229.0174,DTXSID6022846,DTXSID6022846,Compound_671,Spectra_671
672,113665842,CAS_RN: 113665-84-2,Clopidogrel,COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3,"InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1",GKTWGGQPFAXNFI-HNNXBMFYSA-N,C16H16ClNO2S,321.0590,DTXSID6022848,DTXSID6022848,Compound_672,Spectra_672
673,5786210,CAS_RN: 5786-21-0,Clozapine,CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42,"InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3",QZUDBNBUXVUHMW-UHFFFAOYSA-N,C18H19ClN4,326.1298,DTXSID5022855,DTXSID5022855,Compound_673,Spectra_673
674,58220,CAS_RN: 58-22-0,Testosterone,CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1",MUMGGOZAMZWBJJ-DYKIIFRCSA-N,C19H28O2,288.2089,DTXSID8022371,DTXSID8022371,Compound_674,Spectra_674
675,529384,CAS_RN: 529-38-4,Cocaethylene,CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3,"InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1",NMPOSNRHZIWLLL-XUWVNRHRSA-N,C18H23NO4,317.1627,DTXSID20873213,DTXSID20873213,Compound_675,Spectra_675
676,83670,CAS_RN: 83-67-0,Theobromine,CN1C=NC2=C1C(=O)NC(=O)N2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",YAPQBXQYLJRXSA-UHFFFAOYSA-N,C7H8N4O2,180.0647,DTXSID9026132,DTXSID9026132,Compound_676,Spectra_676
677,65714,CAS_RN: 65-71-4,Thymine,CC1=CNC(=O)NC1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",RWQNBRDOKXIBIV-UHFFFAOYSA-N,C5H6N2O2,126.0429,DTXSID4052342,DTXSID4052342,Compound_677,Spectra_677
678,76573,CAS_RN: 76-57-3,Codeine,CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",OROGSEYTTFOCAN-DNJOTXNNSA-N,C18H21NO3,299.1521,DTXSID2020341,DTXSID2020341,Compound_678,Spectra_678
679,50237,CAS_RN: 50-23-7,Cortisol,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O,"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",JYGXADMDTFJGBT-VWUMJDOOSA-N,C21H30O5,362.2093,DTXSID7020714,DTXSID7020714,Compound_679,Spectra_679
680,486668,CAS_RN: 486-66-8,Daidzein,C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O,"InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H",ZQSIJRDFPHDXIC-UHFFFAOYSA-N,C15H10O4,254.0579,DTXSID9022310,DTXSID9022310,Compound_680,Spectra_680
681,51649,CAS_RN: 51-64-9,D-Amphetamine,CC(CC1=CC=CC=C1)N,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1",KWTSXDURSIMDCE-QMMMGPOBSA-N,C9H13N,135.1048,DTXSID8022907,DTXSID8022907,Compound_681,Spectra_681
682,119356773,CAS_RN: 119356-77-3,Dapoxetine,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,"InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1",USRHYDPUVLEVMC-FQEVSTJZSA-N,C21H23NO,305.1780,DTXSID0057627,DTXSID0057627,Compound_682,Spectra_682
683,2319291,CAS_RN: 2319-29-1,Decanamide,CCCCCCCCCC(=O)N,"InChI=1S/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)",TUTWLYPCGCUWQI-UHFFFAOYSA-N,C10H21NO,171.1623,-,-,Compound_683,Spectra_683
684,171599830,CAS_RN: 171599-83-0,De(methylpiperazinyl) sildenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)S(=O)(=O)O)n2)n(C)n1,"InChI=1S/C17H20N4O5S/c1-4-6-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-10(27(23,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,18,19,22)(H,23,24,25)",DFABUTFBIDMPKZ-UHFFFAOYSA-N,C17H20N4O5S,392.1154,-,-,Compound_684,Spectra_684
685,50475,CAS_RN: 50-47-5,Desipramine,CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31,"InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3",HCYAFALTSJYZDH-UHFFFAOYSA-N,C18H22N2,266.1783,DTXSID6022896,DTXSID6022896,Compound_685,Spectra_685
686,NULL,CAS_RN: NULL,Desmethyl carbodenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)C(=O)N3CCN(C)CC3)n2)n(C)n1,"InChI=1S/C23H30N6O3/c1-5-7-17-19-20(28(4)26-17)22(30)25-21(24-19)16-14-15(8-9-18(16)32-6-2)23(31)29-12-10-27(3)11-13-29/h8-9,14H,5-7,10-13H2,1-4H3,(H,24,25,30)",RIFGMSHSTNMHMS-UHFFFAOYSA-N,C23H30N6O3,438.2379,-,-,Compound_686,Spectra_686
687,1225565,CAS_RN: 1225-56-5,Desmethyldoxepin,CNCC/C=C/1\c2ccccc2COc2ccccc12,"InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10+",HVKCEFHNSNZIHO-MHWRWJLKSA-N,C18H19NO,265.1467,DTXSID60217319,DTXSID60217319,Compound_687,Spectra_687
688,125713,CAS_RN: 125-71-3,Dextromethorphan,CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC,"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1",MKXZASYAUGDDCJ-NJAFHUGGSA-N,C18H25NO,271.1936,DTXSID3022908,DTXSID3022908,Compound_688,Spectra_688
689,439145,CAS_RN: 439-14-5,Diazepam,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,"InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",AAOVKJBEBIDNHE-UHFFFAOYSA-N,C16H13ClN2O,284.0716,DTXSID4020406,DTXSID4020406,Compound_689,Spectra_689
690,105760,CAS_RN: 105-76-0,Dibutyl maleate,CCCCOC(=O)/C=C\C(=O)OCCCC,"InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7-",JBSLOWBPDRZSMB-FPLPWBNLSA-N,C12H20O4,228.1362,DTXSID3026724,DTXSID3026724,Compound_690,Spectra_690
691,107664,CAS_RN: 107-66-4,Dibutyl phosphate,CCCCOP(=O)(O)OCCCC,"InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)",JYFHYPJRHGVZDY-UHFFFAOYSA-N,C8H19O4P,210.1021,DTXSID3040728,DTXSID3040728,Compound_691,Spectra_691
692,15307865,CAS_RN: 15307-86-5,Diclofenac,C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",DCOPUUMXTXDBNB-UHFFFAOYSA-N,C14H11Cl2NO2,295.0167,DTXSID6022923,DTXSID6022923,Compound_692,Spectra_692
693,123284,CAS_RN: 123-28-4,"Didodecyl-3,3-thiodipropionate (DLTDP)",CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,"InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3",GHKOFFNLGXMVNJ-UHFFFAOYSA-N,C30H58O4S,514.4056,DTXSID2026999,DTXSID2026999,Compound_693,Spectra_693
694,42399417,CAS_RN: 42399-41-7,Diltiazem,CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC,"InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1",HSUGRBWQSSZJOP-RTWAWAEBSA-N,C22H26N2O4S,414.1613,DTXSID9022940,DTXSID9022940,Compound_694,Spectra_694
695,94600,CAS_RN: 94-60-0,"Dimethyl cyclohexane-1,4-dicarboxylate",COC(=O)C1CCC(CC1)C(=O)OC,"InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3",LNGAGQAGYITKCW-UHFFFAOYSA-N,C10H16O4,200.1049,DTXSID3026566,DTXSID3026566,Compound_695,Spectra_695
696,1459934,CAS_RN: 1459-93-4,Dimethyl isophthalate,COC(=O)C1=CC(=CC=C1)C(=O)OC,"InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3",VNGOYPQMJFJDLV-UHFFFAOYSA-N,C10H10O4,194.0579,DTXSID8027402,DTXSID8027402,Compound_696,Spectra_696
697,813785,CAS_RN: 813-78-5,Dimethyl phosphate,COP(=O)(O)OC,"InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)",KKUKTXOBAWVSHC-UHFFFAOYSA-N,C2H7O4P,126.0082,DTXSID5025150,DTXSID5025150,Compound_697,Spectra_697
698,120616,CAS_RN: 120-61-6,Dimethyl terephthalate,COC(=O)C1=CC=C(C=C1)C(=O)OC,"InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3",WOZVHXUHUFLZGK-UHFFFAOYSA-N,C10H10O4,194.0579,DTXSID0020498,DTXSID0020498,Compound_698,Spectra_698
699,496835359,CAS_RN: 496835-35-9,Dimethylsildenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N3C[C@H](C)N[C@H](C)C3)n2)n(C)n1,"InChI=1S/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+",NFSWSZIPXJAYLR-GASCZTMLSA-N,C23H32N6O4S,488.2206,DTXSID10197970,DTXSID10197970,Compound_699,Spectra_699
700,58731,CAS_RN: 58-73-1,Diphenhydramine,CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2,"InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",ZZVUWRFHKOJYTH-UHFFFAOYSA-N,C17H21NO,255.1623,DTXSID4022949,DTXSID4022949,Compound_700,Spectra_700
701,1707035,CAS_RN: 1707-03-5,Diphenylphosphinic acid,C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O,"InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)",BEQVQKJCLJBTKZ-UHFFFAOYSA-N,C12H11O2P,218.0497,DTXSID70168929,DTXSID70168929,Compound_701,Spectra_701
702,4559700,CAS_RN: 4559-70-0,Diphenylphosphine oxide,c1ccc(cc1)[P+](=O)c1ccccc1,InChI=1S/C12H10OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H/q+1,YFPJFKYCVYXDJK-UHFFFAOYSA-N,C12H10OP,201.0469,DTXSID60422562,DTXSID60422562,Compound_702,Spectra_702
703,131168,CAS_RN: 131-16-8,Dipropyl phthalate,CCCOC(=O)C1=CC=CC=C1C(=O)OCCC,"InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3",MQHNKCZKNAJROC-UHFFFAOYSA-N,C14H18O4,250.1205,DTXSID5031133,DTXSID5031133,Compound_703,Spectra_703
704,537462,CAS_RN: 537-46-2,D-Methamphetamine,C[C@@H](Cc1ccccc1)NC,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1",MYWUZJCMWCOHBA-VIFPVBQESA-N,C10H15N,149.1204,DTXSID8037128,DTXSID8037128,Compound_704,Spectra_704
705,114977285,CAS_RN: 114977-28-5,Docetaxel,CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccccc1)N=C(O)OC(C)(C)C)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)O,"InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1",ZDZOTLJHXYCWBA-VCVYQWHSSA-N,C43H53NO14,807.3466,DTXSID0040464,DTXSID0040464,Compound_705,Spectra_705
706,113531,CAS_RN: 113-53-1,Dothiepin,CN(C)CC/C=C\1/c2ccccc2CSc2ccccc12,"InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-",PHTUQLWOUWZIMZ-BOPFTXTBSA-N,C19H21NS,295.1395,DTXSID90873548,DTXSID90873548,Compound_706,Spectra_706
707,1668195,CAS_RN: 1668-19-5,Doxepin,CN(C)CCC=C1c2ccccc2COc2ccccc12,"InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3",ODQWQRRAPPTVAG-UHFFFAOYSA-N,C19H21NO,279.1623,-,-,Compound_707,Spectra_707
708,25316409,CAS_RN: 25316-40-9,Doxorubicin,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1C[C@@](Cc2c1c(c1c(C(=O)c3cccc(c3C1=O)OC)c2O)O)(C(=O)CO)O)N)O,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1",AOJJSUZBOXZQNB-TZSSRYMLSA-N,C27H29NO11,543.1741,DTXSID8021480,DTXSID8021480,Compound_708,Spectra_708
709,7143091,CAS_RN: 7143-09-1,Ecgonine methyl ester,CN1C2CCC1C(C(C2)O)C(=O)OC,"InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1",QIQNNBXHAYSQRY-UYXSQOIJSA-N,C10H17NO3,199.1208,DTXSID00891435,DTXSID00891435,Compound_709,Spectra_709
710,30223746,CAS_RN: 30223-74-6,"5-Ethyl-2-methyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole (EMDP)",CCC1=NC(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C,"InChI=1S/C19H21N/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3",UPZKJIHNKKJIKX-UHFFFAOYSA-N,C19H21N,263.1674,-,-,Compound_710,Spectra_710
711,299423,CAS_RN: 299-42-3,Ephedrine,CC(C(C1=CC=CC=C1)O)NC,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3",KWGRBVOPPLSCSI-UHFFFAOYSA-N,C10H15NO,165.1154,-,-,Compound_711,Spectra_711
712,365071,CAS_RN: 365-07-1,Thymidine 5'-monophosphate,O=P(O)(O)OCC2OC(N\1C(=O)NC(=O)/C(=C/1)C)CC2O,"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",GYOZYWVXFNDGLU-XLPZGREQSA-N,C10H15N2O8P,322.0566,-,-,Compound_712,Spectra_712
713,24305279,CAS_RN: 24305-27-9,Protirelin,O=C(N)C3N(C(=O)C(NC(=O)C1NC(=O)CC1)Cc2cncn2)CCC3,"InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1",XNSAINXGIQZQOO-SRVKXCTJSA-N,C16H22N6O4,362.1703,DTXSID0023533,DTXSID0023533,Compound_713,Spectra_713
714,108050540,CAS_RN: 108050-54-0,Tilmicosin,CCC1C(/C=C(/C=C/C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)\C)COC4C(C(C(C(O4)C)O)OC)OC,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",JTSDBFGMPLKDCD-XVFHVFLVSA-N,C46H80N2O13,868.5660,DTXSID5046011,DTXSID5046011,Compound_714,Spectra_714
715,93890,CAS_RN: 93-89-0,Ethyl benzoate,CCOC(=O)C1=CC=CC=C1,"InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3",MTZQAGJQAFMTAQ-UHFFFAOYSA-N,C9H10O2,150.0681,DTXSID3038696,DTXSID3038696,Compound_715,Spectra_715
716,1733579,CAS_RN: 1733-57-9,Ethyldiphenylphosphine oxide,CCP(=O)(C1=CC=CC=C1)C2=CC=CC=C2,"InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3",AKTGKEBIBGSCLD-UHFFFAOYSA-N,C14H15OP,230.0861,DTXSID70169577,DTXSID70169577,Compound_716,Spectra_716
717,26171233,CAS_RN: 26171-23-3,Tolmetin,CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O,"InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)",UPSPUYADGBWSHF-UHFFFAOYSA-N,C15H15NO3,257.1052,DTXSID2043951,DTXSID2043951,Compound_717,Spectra_717
718,67425,CAS_RN: 67-42-5,Ethylene glycol tetraacetic acid (EGTA),C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",DEFVIWRASFVYLL-UHFFFAOYSA-N,C14H24N2O10,380.1431,DTXSID2045151,DTXSID2045151,Compound_718,Spectra_718
719,60004,CAS_RN: 60-00-4,Ethylenediaminetetraacetic acid (EDTA),C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",KCXVZYZYPLLWCC-UHFFFAOYSA-N,C10H16N2O8,292.0907,DTXSID6022977,DTXSID6022977,Compound_719,Spectra_719
720,15301652,CAS_RN: 15301-65-2,Etomidate,CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2,"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3",NPUKDXXFDDZOKR-UHFFFAOYSA-N,C14H16N2O2,244.1212,-,-,Compound_720,Spectra_720
721,458242,CAS_RN: 458-24-2,Fenfluramine,CCNC(C)CC1=CC(=CC=C1)C(F)(F)F,"InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3",DBGIVFWFUFKIQN-UHFFFAOYSA-N,C12H16F3N,231.1235,DTXSID4023044,DTXSID4023044,Compound_721,Spectra_721
722,86386734,CAS_RN: 86386-73-4,Fluconazole,C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O,"InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2",RFHAOTPXVQNOHP-UHFFFAOYSA-N,C13H12F2N6O,306.1041,DTXSID3020627,DTXSID3020627,Compound_722,Spectra_722
723,76437,CAS_RN: 76-43-7,Fluoxymesterone,C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](C)([C@@]3(C)C[C@@H]([C@]21F)O)O,"InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1",YLRFCQOZQXIBAB-RBZZARIASA-N,C20H29FO3,336.2101,DTXSID8033512,DTXSID8033512,Compound_723,Spectra_723
724,67458,CAS_RN: 67-45-8,Furazolidone,C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-],"InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+",PLHJDBGFXBMTGZ-WEVVVXLNSA-N,C8H7N3O5,225.0386,DTXSID4041997,DTXSID4041997,Compound_724,Spectra_724
725,60142963,CAS_RN: 60142-96-3,Gabapentin,C1CCC(CC1)(CC(=O)O)CN,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",UGJMXCAKCUNAIE-UHFFFAOYSA-N,C9H17NO2,171.1259,DTXSID0020074,DTXSID0020074,Compound_725,Spectra_725
726,147676662,CAS_RN: 147676-66-2,Gendenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)C(=O)C)n2)n(C)n1,"InChI=1S/C19H22N4O3/c1-5-7-14-16-17(23(4)22-14)19(25)21-18(20-16)13-10-12(11(3)24)8-9-15(13)26-6-2/h8-10H,5-7H2,1-4H3,(H,20,21,25)",YJBDHZKAVGNHET-UHFFFAOYSA-N,C19H22N4O3,354.1692,DTXSID70163777,DTXSID70163777,Compound_726,Spectra_726
727,77214,CAS_RN: 77-21-4,Glutethimide,CCC1(CCC(=O)NC1=O)C2=CC=CC=C2,"InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)",JMBQKKAJIKAWKF-UHFFFAOYSA-N,C13H15NO2,217.1103,DTXSID1023102,DTXSID1023102,Compound_727,Spectra_727
729,1634828,CAS_RN: 1634-82-8,2-(4-Hydroxyphenylazo)benzoic acid (HABA),c1ccc(c(c1)C(=O)O)/N=N/c1ccc(cc1)O,"InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+",DWQOTEPNRWVUDA-CCEZHUSRSA-N,C13H10N2O3,242.0691,-,-,Compound_729,Spectra_729
730,108450028,CAS_RN: 108450-02-8,trans-3-Hydroxycotinine,O=C2N(C)C(c1cnccc1)CC2O,"InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1",XOKCJXZZNAUIQN-DTWKUNHWSA-N,C10H12N2O2,192.0899,DTXSID30873224,DTXSID30873224,Compound_730,Spectra_730
731,52868,CAS_RN: 52-86-8,Haloperidol,C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F,"InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",LNEPOXFFQSENCJ-UHFFFAOYSA-N,C21H23ClFNO2,375.1401,DTXSID4034150,DTXSID4034150,Compound_731,Spectra_731
732,4298082,CAS_RN: 4298-08-2,3-Hydroxy-L-proline,O=C(O)C1NCCC1O,"InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1",BJBUEDPLEOHJGE-IMJSIDKUSA-N,C5H9NO3,131.0582,-,-,Compound_732,Spectra_732
733,561273,CAS_RN: 561-27-3,Heroin,CC(=O)Oc1ccc2C[C@@H]3[C@@H]4C=C[C@@H]([C@H]5[C@]4(CCN3C)c2c1O5)OC(=O)C,"InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1",GVGLGOZIDCSQPN-PVHGPHFFSA-N,C21H23NO5,369.1576,DTXSID6046761,DTXSID6046761,Compound_733,Spectra_733
734,117652285,CAS_RN: 117652-28-5,4-Hydroxy-3-methoxymethamphetamine (HMMA),CC(Cc1ccc(c(c1)OC)O)NC,"InChI=1S/C11H17NO2/c1-8(12-2)6-9-4-5-10(13)11(7-9)14-3/h4-5,7-8,12-13H,6H2,1-3H3",UVDWYWYWOMOEFX-UHFFFAOYSA-N,C11H17NO2,195.1259,-,-,Compound_734,Spectra_734
735,642928072,CAS_RN: 642928-07-2,Homosildenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N3CCN(CC)CC3)n2)n(C)n1,"InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)",MJEXYQIZUOHDGY-UHFFFAOYSA-N,C23H32N6O4S,488.2206,DTXSID10214510,DTXSID10214510,Compound_735,Spectra_735
736,58935,CAS_RN: 58-93-5,Hydrochlorothiazide,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,"InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)",JZUFKLXOESDKRF-UHFFFAOYSA-N,C7H8ClN3O4S2,296.9645,DTXSID2020713,DTXSID2020713,Compound_736,Spectra_736
737,NULL,CAS_RN: NULL,Hydromorphone-3-β-D-glucuronide,CN1CC[C@]23[C@H]4CCC(=O)[C@@H]3Oc3c(ccc(C[C@@H]14)c23)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15-,16-,17+,19-,20-,22+,23-/m0/s1",VLSHIBYUEOPPRX-NSSRKTJTSA-N,C23H27NO9,461.1686,-,-,Compound_737,Spectra_737
738,224785982,CAS_RN: 224785-98-2,Hydroxy vardenafil,CCCc1nc(C)c2c(=O)nc(c3cc(ccc3OCC)S(=O)(=O)N3CCN(CC3)CCO)[nH]n12,"InChI=1S/C23H32N6O5S/c1-4-6-20-24-16(3)21-23(31)25-22(26-29(20)21)18-15-17(7-8-19(18)34-5-2)35(32,33)28-11-9-27(10-12-28)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,25,26,31)",KZFHUILKKFVOMB-UHFFFAOYSA-N,C23H32N6O5S,504.2155,DTXSID40431379,DTXSID40431379,Compound_738,Spectra_738
739,147676560,CAS_RN: 147676-56-0,Hydroxyacetildenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)C(=O)CN3CCN(CC3)CCO)n2)n(C)n1,"InChI=1S/C25H34N6O4/c1-4-6-19-22-23(29(3)28-19)25(34)27-24(26-22)18-15-17(7-8-21(18)35-5-2)20(33)16-31-11-9-30(10-12-31)13-14-32/h7-8,15,32H,4-6,9-14,16H2,1-3H3,(H,26,27,34)",RZVZQPAGIOECPK-UHFFFAOYSA-N,C25H34N6O4,482.2642,DTXSID10163776,DTXSID10163776,Compound_739,Spectra_739
740,38165569,CAS_RN: 38165-56-9,Zeatin-7-N-glucoside,C/C(=C/CNc1c2c(ncn1)ncn2C3C(C(C(C(O3)CO)O)O)O)/CO,"InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1",HTDHRCLVWUEXIS-HNVSNYHQSA-N,C16H23N5O6,381.1648,-,-,Compound_740,Spectra_740
741,129944996,CAS_RN: 129944-99-6,Hydroxybenzoylecgonine,CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c1cccc(c1)O)C(=O)O,"InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1",XCJJCRPRQYXLRE-AHLTXXRQSA-N,C16H19NO5,305.1263,-,-,Compound_741,Spectra_741
742,139755854,CAS_RN: 139755-85-4,Hydroxyhomosildenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N3CCN(CC3)CCO)n2)n(C)n1,"InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31)",NEYKRKVLEWKOBI-UHFFFAOYSA-N,C23H32N6O5S,504.2155,DTXSID60161161,DTXSID60161161,Compound_742,Spectra_742
743,1391054004,CAS_RN: 1391054-00-4,Hydroxychlorodenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)C(CCl)O)n2)n(C)n1,"InChI=1S/C19H23ClN4O3/c1-4-6-13-16-17(24(3)23-13)19(26)22-18(21-16)12-9-11(14(25)10-20)7-8-15(12)27-5-2/h7-9,14,25H,4-6,10H2,1-3H3,(H,21,22,26)",QFQLUTUWAYYGSV-UHFFFAOYSA-N,C19H23ClN4O3,390.1459,-,-,Compound_743,Spectra_743
744,479073820,CAS_RN: 479073-82-0,Hydroxythiohomosildenafil,CCCc1c2c(c(=S)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N3CCN(CC3)CCO)n2)n(C)n1,"InChI=1S/C23H32N6O4S2/c1-4-6-18-20-21(27(3)26-18)23(34)25-22(24-20)17-15-16(7-8-19(17)33-5-2)35(31,32)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,34)",XZVSAQIQEGFWQS-UHFFFAOYSA-N,C23H32N6O4S2,520.1926,DTXSID50197338,DTXSID50197338,Compound_744,Spectra_744
745,81412433,CAS_RN: 81412-43-3,Tridemorph,CCCCCCCCCCCCCN1CC(OC(C1)C)C,"InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3",YTOPFCCWCSOHFV-UHFFFAOYSA-N,C19H39NO,297.3032,-,-,Compound_745,Spectra_745
746,58253,CAS_RN: 58-25-3,Chlordiazepoxide,CN=C1CN(=C(c2ccccc2)c2cc(ccc2N1)Cl)=O,"InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)",ANTSCNMPPGJYLG-UHFFFAOYSA-N,C16H14ClN3O,299.0825,DTXSID4046022,DTXSID4046022,Compound_746,Spectra_746
747,1058653749,CAS_RN: 1058653-74-9,Chlorodenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)C(=O)CCl)n2)n(C)n1,"InChI=1S/C19H21ClN4O3/c1-4-6-13-16-17(24(3)23-13)19(26)22-18(21-16)12-9-11(14(25)10-20)7-8-15(12)27-5-2/h7-9H,4-6,10H2,1-3H3,(H,21,22,26)",UOJGGFDIPKRVTP-UHFFFAOYSA-N,C19H21ClN4O3,388.1302,DTXSID20747329,DTXSID20747329,Compound_747,Spectra_747
748,132229,CAS_RN: 132-22-9,Chlorpheniramine,CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2,"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",SOYKEARSMXGVTM-UHFFFAOYSA-N,C16H19ClN2,274.1237,DTXSID0022804,DTXSID0022804,Compound_748,Spectra_748
749,489327,CAS_RN: 489-32-7,Icariin,CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C,"InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1",TZJALUIVHRYQQB-XLRXWWTNSA-N,C33H40O15,676.2367,-,-,Compound_749,Spectra_749
750,102716,CAS_RN: 102-71-6,Triethanolamine,C(CO)N(CCO)CCO,"InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2",GSEJCLTVZPLZKY-UHFFFAOYSA-N,C6H15NO3,149.1052,DTXSID9021392,DTXSID9021392,Compound_750,Spectra_750
751,821776083,CAS_RN: 821776-08-3,Tyrosylalanine,CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N,"InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)",NLKUJNGEGZDXGO-UHFFFAOYSA-N,C12H16N2O4,252.1110,-,-,Compound_751,Spectra_751
752,NULL,CAS_RN: NULL,Hydroxythiovardenafil,CCCC1=NC(=C2N1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCC)C,"InChI=1S/C23H32N6O4S2/c1-4-6-20-24-16(3)21-23(34)25-22(26-29(20)21)18-15-17(7-8-19(18)33-5-2)35(31,32)28-11-9-27(10-12-28)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,25,26,34)",GXMTWHWNRQQKJK-UHFFFAOYSA-N,C23H32N6O4S2,520.1926,-,-,Compound_752,Spectra_752
753,13154206,CAS_RN: 13154-20-6,Uric acid,C12=C(NC(=O)N1)NC(=O)NC2=O,"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",LEHOTFFKMJEONL-UHFFFAOYSA-N,C5H4N4O3,168.0283,DTXSID3042508,DTXSID3042508,Compound_753,Spectra_753
754,NULL,CAS_RN: NULL,Epimedin A,CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1C(C([C@@H](C(C)O1)O)O)O[C@H]1C(C([C@H](C(CO)O1)O)O)O)O)O[C@H]1C(C([C@@H](C(CO)O1)O)O)O)C,"InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-31(50)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)35(33(57-34(18)23)16-6-8-17(52-4)9-7-16)58-39-36(30(49)24(43)15(3)53-39)59-38-32(51)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,36-45,47-51H,10,12-13H2,1-4H3/t15?,21?,22?,24-,25-,26+,28?,29?,30?,31?,32?,36?,37-,38+,39+/m1/s1",SVXJDTNFJXKATR-STTMOUOHSA-N,C39H50O20,838.2895,-,-,Compound_754,Spectra_754
755,110623739,CAS_RN: 110623-73-9,Epimedin B,CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C,"InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20+,22+,24-,25-,26+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1",OCZZCFAOOWZSRX-LRHLXKJSSA-N,C38H48O19,808.2790,DTXSID40149341,DTXSID40149341,Compound_755,Spectra_755
756,110642449,CAS_RN: 110642-44-9,Epimedin C,CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C,"InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25-,26+,28+,29-,30+,31+,32+,36+,37-,38+,39-/m0/s1",ULZLIYVOYYQJRO-JIYCBSMMSA-N,C39H50O19,822.2946,DTXSID90149351,DTXSID90149351,Compound_756,Spectra_756
757,NULL,CAS_RN: NULL,Dithio-desmethyl-carbodenafil,CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)C(=S)N4CCN(CC4)C)OCC)C,"InChI=1S/C23H30N6OS2/c1-5-7-17-19-20(28(4)26-17)22(31)25-21(24-19)16-14-15(8-9-18(16)30-6-2)23(32)29-12-10-27(3)11-13-29/h8-9,14H,5-7,10-13H2,1-4H3,(H,24,25,31)",HGBHSRKRWPQIHK-UHFFFAOYSA-N,C23H30N6OS2,470.1923,-,-,Compound_757,Spectra_757
758,NULL,CAS_RN: NULL,Dioxohongdenafil,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(C(=O)C4=O)CC)OCC)C,"InChI=1S/C25H30N6O5/c1-5-8-17-20-21(29(4)28-17)23(33)27-22(26-20)16-13-15(9-10-19(16)36-7-3)18(32)14-31-12-11-30(6-2)24(34)25(31)35/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,26,27,33)",RHQIVJSGDDEMLC-UHFFFAOYSA-N,C25H30N6O5,494.2278,-,-,Compound_758,Spectra_758
759,NULL,CAS_RN: NULL,Dimethylacetildenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)C(=O)CN3CC(C)NC(C)C3)n2)n(C)n1,"InChI=1S/C25H34N6O3/c1-6-8-19-22-23(30(5)29-19)25(33)28-24(27-22)18-11-17(9-10-21(18)34-7-2)20(32)14-31-12-15(3)26-16(4)13-31/h9-11,15-16,26H,6-8,12-14H2,1-5H3,(H,27,28,33)",YMCRGTBWSIWENP-UHFFFAOYSA-N,C25H34N6O3,466.2692,-,-,Compound_759,Spectra_759
760,NULL,CAS_RN: NULL,Cyclopentynafil,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C5CCCC5)OCC)C,"InChI=1S/C26H36N6O4S/c1-4-8-21-23-24(30(3)29-21)26(33)28-25(27-23)20-17-19(11-12-22(20)36-5-2)37(34,35)32-15-13-31(14-16-32)18-9-6-7-10-18/h11-12,17-18H,4-10,13-16H2,1-3H3,(H,27,28,33)",HXKIXTHMBBUCQE-UHFFFAOYSA-N,C26H36N6O4S,528.2519,-,-,Compound_760,Spectra_760
761,NULL,CAS_RN: NULL,Cinnamyldenafil,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(CC4)CC=CC5=CC=CC=C5)OCC)C,"InChI=1S/C32H38N6O3/c1-4-10-26-29-30(36(3)35-26)32(40)34-31(33-29)25-21-24(14-15-28(25)41-5-2)27(39)22-38-19-17-37(18-20-38)16-9-13-23-11-7-6-8-12-23/h6-9,11-15,21H,4-5,10,16-20,22H2,1-3H3,(H,33,34,40)/b13-9+",AVULWDXXZCBDIP-UKTHLTGXSA-N,C32H38N6O3,554.3005,-,-,Compound_761,Spectra_761
762,NULL,CAS_RN: NULL,Benzyl sildenafil,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC5=CC=CC=C5)OCC)C,"InChI=1S/C28H34N6O4S/c1-4-9-23-25-26(32(3)31-23)28(35)30-27(29-25)22-18-21(12-13-24(22)38-5-2)39(36,37)34-16-14-33(15-17-34)19-20-10-7-6-8-11-20/h6-8,10-13,18H,4-5,9,14-17,19H2,1-3H3,(H,29,30,35)",ZNBBYJQSWODKSY-UHFFFAOYSA-N,C28H34N6O4S,550.2362,-,-,Compound_762,Spectra_762
763,118525409,CAS_RN: 118525-40-9,Icaritin,CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O)O)O)C,"InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3",TUUXBSASAQJECY-UHFFFAOYSA-N,C21H20O6,368.1260,DTXSID00152154,DTXSID00152154,Compound_763,Spectra_763
764,139756211,CAS_RN: 139756-21-1,Imidazosagatriazinone,CCCc1c2c(c(=O)[nH]c(c3ccccc3OCC)n2)n(C)n1,"InChI=1S/C17H20N4O2/c1-4-8-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-6-7-10-13(11)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,22)",MXQUEDUMKWBYHI-UHFFFAOYSA-N,C17H20N4O2,312.1586,DTXSID40358476,DTXSID40358476,Compound_764,Spectra_764
765,256962,CAS_RN: 256-96-2,Iminostilbene,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2,"InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H",LCGTWRLJTMHIQZ-UHFFFAOYSA-N,C14H11N,193.0891,DTXSID90871625,DTXSID90871625,Compound_765,Spectra_765
766,50497,CAS_RN: 50-49-7,Imipramine,CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31,"InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3",BCGWQEUPMDMJNV-UHFFFAOYSA-N,C19H24N2,280.1939,DTXSID1043881,DTXSID1043881,Compound_766,Spectra_766
767,149231458,CAS_RN: 149231-45-8,Indoxyl-β-D-glucuronide,c1ccc2c(c1)c(c[nH]2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,"InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1",KUYNOZVWCFXSNE-BYNIDDHOSA-N,C14H15NO7,309.0849,-,-,Compound_767,Spectra_767
768,7390978,CAS_RN: 7390-97-8,Isobornyl methacrylate,C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C,"InChI=1S/C14H22O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h10-11H,1,6-8H2,2-5H3",IAXXETNIOYFMLW-UHFFFAOYSA-N,C14H22O2,222.1620,-,-,Compound_768,Spectra_768
769,519324,CAS_RN: 519-32-4,Isocaffeine,CN1C=NC2=C1N(C(=O)N(C2=O)C)C,"InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3",LPHGQDQBBGAPDZ-UHFFFAOYSA-N,C8H10N4O2,194.0804,DTXSID70199859,DTXSID70199859,Compound_769,Spectra_769
770,104983,CAS_RN: 104-98-3,Urocanic acid,C1=C(NC=N1)C=CC(=O)O,"InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+",LOIYMIARKYCTBW-OWOJBTEDSA-N,C6H6N2O2,138.0429,DTXSID5041148,DTXSID5041148,Compound_770,Spectra_770
771,77521,CAS_RN: 77-52-1,Ursolic acid,CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O,"InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1",WCGUUGGRBIKTOS-GPOJBZKASA-N,C30H48O3,456.3603,DTXSID70883221,DTXSID70883221,Compound_771,Spectra_771
772,72184,CAS_RN: 72-18-4,Valine,CC(C)C(C(=O)O)N,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",KZSNJWFQEVHDMF-BYPYZUCNSA-N,C5H11NO2,117.0790,DTXSID40883233,DTXSID40883233,Compound_772,Spectra_772
773,20488271,CAS_RN: 20488-27-1,Valylproline,CC(C)C(C(=O)N1CCCC1C(=O)O)N,"InChI=1S/C10H18N2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8H,3-5,11H2,1-2H3,(H,14,15)/t7-,8-/m0/s1",GIAZPLMMQOERPN-YUMQZZPRSA-N,C10H18N2O3,214.1317,-,-,Compound_773,Spectra_773
774,78591,CAS_RN: 78-59-1,Isophorone,CC1=CC(=O)CC(C1)(C)C,"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",HJOVHMDZYOCNQW-UHFFFAOYSA-N,C9H14O,138.1045,DTXSID8020759,DTXSID8020759,Compound_774,Spectra_774
775,119653,CAS_RN: 119-65-3,Isoquinoline,C1=CC=C2C=NC=CC2=C1,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,AWJUIBRHMBBTKR-UHFFFAOYSA-N,C9H7N,129.0578,DTXSID2047644,DTXSID2047644,Compound_775,Spectra_775
776,22071154,CAS_RN: 22071-15-4,Ketoprofen,CC(c1cccc(c1)C(=O)c1ccccc1)C(=O)O,"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)",DKYWVDODHFEZIM-UHFFFAOYSA-N,C16H14O3,254.0943,DTXSID6020771,DTXSID6020771,Compound_776,Spectra_776
777,74103063,CAS_RN: 74103-06-3,Ketorolac,C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O,"InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)",OZWKMVRBQXNZKK-UHFFFAOYSA-N,C15H13NO3,255.0895,DTXSID8023189,DTXSID8023189,Compound_777,Spectra_777
778,75659073,CAS_RN: 75659-07-3,Labetalol,CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O,"InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)",SGUAFYQXFOLMHL-UHFFFAOYSA-N,C19H24N2O3,328.1787,DTXSID2023191,DTXSID2023191,Compound_778,Spectra_778
779,84057841,CAS_RN: 84057-84-1,Lamotrigine,C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N,"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)",PYZRQGJRPPTADH-UHFFFAOYSA-N,C9H7Cl2N5,255.0079,DTXSID2023195,DTXSID2023195,Compound_779,Spectra_779
780,102767282,CAS_RN: 102767-28-2,Levetiracetam,CCC(C(=O)N)N1CCCC1=O,"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1",HPHUVLMMVZITSG-LURJTMIESA-N,C8H14N2O2,170.1055,DTXSID9023207,DTXSID9023207,Compound_780,Spectra_780
781,69896,CAS_RN: 69-89-6,Xanthine,C1=NC2=C(N1)C(=O)NC(=O)N2,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",LRFVTYWOQMYALW-UHFFFAOYSA-N,C5H4N4O2,152.0334,DTXSID4035120,DTXSID4035120,Compound_781,Spectra_781
782,119448,CAS_RN: 119-44-8,Xanthopterin,C1=NC2=C(C(=O)N=C(N2)N)NC1=O,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",VURKRJGMSKJIQX-UHFFFAOYSA-N,C6H5N5O2,179.0443,DTXSID70152282,DTXSID70152282,Compound_782,Spectra_782
783,137586,CAS_RN: 137-58-6,Lidocaine,CCN(CC)CC(=O)NC1=C(C=CC=C1C)C,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,C14H22N2O,234.1732,DTXSID1045166,DTXSID1045166,Compound_783,Spectra_783
784,53179116,CAS_RN: 53179-11-6,Loperamide,CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3",RDOIQAHITMMDAJ-UHFFFAOYSA-N,C29H33ClN2O2,476.2231,DTXSID6045165,DTXSID6045165,Compound_784,Spectra_784
785,848759,CAS_RN: 848-75-9,Lormetazepam,CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl,"InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3",FJIKWRGCXUCUIG-UHFFFAOYSA-N,C16H12Cl2N2O2,334.0276,-,-,Compound_785,Spectra_785
786,50373,CAS_RN: 50-37-3,Lysergic acid diethylamide (LSD),CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(C[C@H]2N(C)C1)c[nH]4,"InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1",VAYOSLLFUXYJDT-RDTXWAMCSA-N,C20H25N3O,323.1998,DTXSID1023231,DTXSID1023231,Compound_786,Spectra_786
787,103818468,CAS_RN: 103818-46-8,"1,3-Benzodioxolyl-N-methylbutanamine (MBDB)",CCC(CC1=CC2=C(C=C1)OCO2)NC,"InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3",USWVWJSAJAEEHQ-UHFFFAOYSA-N,C12H17NO2,207.1259,-,-,Compound_787,Spectra_787
788,597126,CAS_RN: 597-12-6,Melezitose,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]1[C@@H]([C@@H](CO)O[C@@]1(CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O,"InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",QWIZNVHXZXRPDR-WSCXOGSTSA-N,C18H32O16,504.1690,DTXSID20883458,DTXSID20883458,Compound_788,Spectra_788
789,59007,CAS_RN: 59-00-7,Xanthurenic acid,C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O,"InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)",FBZONXHGGPHHIY-UHFFFAOYSA-N,C10H7NO4,205.0375,DTXSID90207728,DTXSID90207728,Compound_789,Spectra_789
790,511091,CAS_RN: 511-09-1,α-Ergocryptine,CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=
C67)C5=C4)C)O,"InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1",YDOTUXAWKBPQJW-NSLWYYNWSA-N,C32H41N5O5,575.3108,-,-,Compound_790,Spectra_790
791,54046,CAS_RN: 54-04-6,Mescaline,COC1=CC(=CC(=C1OC)OC)CCN,"InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3",RHCSKNNOAZULRK-UHFFFAOYSA-N,C11H17NO3,211.1208,DTXSID80202303,DTXSID80202303,Compound_791,Spectra_791
792,587202,CAS_RN: 587-20-2,α-Methyl-DL-histidine,CC(CC1=CN=CN1)(C(=O)O)N,"InChI=1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)",HRRYYCWYCMJNGA-UHFFFAOYSA-N,C7H11N3O2,169.0851,-,-,Compound_792,Spectra_792
793,5588330,CAS_RN: 5588-33-0,Mesoridazine,CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C,"InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",SLVMESMUVMCQIY-UHFFFAOYSA-N,C21H26N2OS2,386.1487,DTXSID3023265,DTXSID3023265,Compound_793,Spectra_793
794,1424006,CAS_RN: 1424-00-6,Mesterolone,C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@@]4(C)CC[C@@H]3[C@@]12C)O,"InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1",UXYRZJKIQKRJCF-TZPFWLJSSA-N,C20H32O2,304.2402,DTXSID90878533,DTXSID90878533,Compound_794,Spectra_794
795,72639,CAS_RN: 72-63-9,Methandienone,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,"InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1",XWALNWXLMVGSFR-HLXURNFRSA-N,C20H28O2,300.2089,DTXSID2023276,DTXSID2023276,Compound_795,Spectra_795
796,20791,CAS_RN: 20-79-1,Υ-Aminobutyric acid (GABA),C(CC(=O)O)CN,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",BTCSSZJGUNDROE-UHFFFAOYSA-N,C4H9NO2,103.0633,-,-,Compound_796,Spectra_796
797,5650442,CAS_RN: 5650-44-2,Methcathinone,CC(C(=O)C1=CC=CC=C1)NC,"InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3",LPLLVINFLBSFRP-UHFFFAOYSA-N,C10H13NO,163.0997,DTXSID30863589,DTXSID30863589,Compound_797,Spectra_797
798,153004,CAS_RN: 153-00-4,Methenolone,CC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@@]4(C)CC[C@@H]3[C@@]12C)O,"InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1",ANJQEDFWRSLVBR-VHUDCFPWSA-N,C20H30O2,302.2246,DTXSID10165179,DTXSID10165179,Compound_798,Spectra_798
799,115621335,CAS_RN: 115621-33-5,Methohexital,CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C,"InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)",NZXKDOXHBHYTKP-UHFFFAOYSA-N,C14H18N2O3,262.1317,DTXSID1023287,DTXSID1023287,Compound_799,Spectra_799
800,99763,CAS_RN: 99-76-3,Methylparaben,COC(=O)C1=CC=C(C=C1)O,"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",LXCFILQKKLGQFO-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID4022529,DTXSID4022529,Compound_800,Spectra_800
801,91674269,CAS_RN: 91674-26-9,Glucosamine 6-sulfate,C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O,"InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1",MTDHILKWIRSIHB-QZABAPFNSA-N,C6H13NO8S,259.0362,-,-,Compound_801,Spectra_801
802,493527,CAS_RN: 493-52-7,Methyl red,CN(C)c1ccc(cc1)/N=N/c1ccccc1C(=O)O,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",CEQFOVLGLXCDCX-WUKNDPDISA-N,C15H15N3O2,269.1164,DTXSID1042154,DTXSID1042154,Compound_802,Spectra_802
803,60117,CAS_RN: 60-11-7,Methyl yellow,CN(C)C1=CC=C(C=C1)/N=N/C2=CC=CC=C2,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",JCYPECIVGRXBMO-FOCLMDBBSA-N,C14H15N3,225.1266,-,-,Compound_803,Spectra_803
804,2511220,CAS_RN: 2511-22-0,"Methyl 3,5-di-tert-butyl-4-hydroxybenzoate",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)OC,"InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3",UPVYFJALDJUSOV-UHFFFAOYSA-N,C16H24O3,264.1725,-,-,Compound_804,Spectra_804
805,569642,CAS_RN: 569-64-2,Malachite green,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3,"InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1",VFCNQNZNPKRXIT-UHFFFAOYSA-N,C23H25N2,329.2018,DTXSID3043784,DTXSID3043784,Compound_805,Spectra_805
806,6138416,CAS_RN: 6138-41-6,Trigonelline,C[N+]1=CC=CC(=C1)C(=O)O,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",WWNNZCOKKKDOPX-UHFFFAOYSA-O,C7H7NO2,137.0477,-,-,Compound_806,Spectra_806
807,61734,CAS_RN: 61-73-4,Methylene blue,CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2,"InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1",RBTBFTRPCNLSDE-UHFFFAOYSA-N,C16H18N3S,284.1221,DTXSID3047009,DTXSID3047009,Compound_807,Spectra_807
808,37350586,CAS_RN: 37350-58-6,Metoprolol,CC(C)NCC(COC1=CC=C(C=C1)CCOC)O,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,C15H25NO3,267.1834,DTXSID2023309,DTXSID2023309,Compound_808,Spectra_808
809,54364,CAS_RN: 54-36-4,Metyrapone,CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2,"InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3",FJLBFSROUSIWMA-UHFFFAOYSA-N,C14H14N2O,226.1106,DTXSID1023314,DTXSID1023314,Compound_809,Spectra_809
810,24219974,CAS_RN: 24219-97-4,Mianserin,CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42,"InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3",UEQUQVLFIPOEMF-UHFFFAOYSA-N,C18H20N2,264.1626,DTXSID6023317,DTXSID6023317,Compound_810,Spectra_810
811,38304915,CAS_RN: 38304-91-5,Minoxidil,C1CCN(CC1)c1cc(N)n(=O)c(=N)[nH]1,"InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)",ZFMITUMMTDLWHR-UHFFFAOYSA-N,C9H15N5O,209.1277,DTXSID9040685,DTXSID9040685,Compound_811,Spectra_811
812,1477550,CAS_RN: 1477-55-0,m-Xylylenediamine,C1=CC(=CC(=C1)CN)CN,"InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2",FDLQZKYLHJJBHD-UHFFFAOYSA-N,C8H12N2,136.1000,DTXSID9029649,DTXSID9029649,Compound_812,Spectra_812
813,3068766,CAS_RN: 3068-76-6,N-[3-(Trimethoxysilyl)propyl]aniline,CO[Si](CCCNC1=CC=CC=C1)(OC)OC,"InChI=1S/C12H21NO3Si/c1-14-17(15-2,16-3)11-7-10-13-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3",KBJFYLLAMSZSOG-UHFFFAOYSA-N,C12H21NO3Si,255.1291,DTXSID6044648,DTXSID6044648,Compound_813,Spectra_813
814,1218344,CAS_RN: 1218-34-4,N-Acetyl-DL-tryptophan,CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O,"InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)",DZTHIGRZJZPRDV-UHFFFAOYSA-N,C13H14N2O3,246.1004,DTXSID40861672,DTXSID40861672,Compound_814,Spectra_814
815,465656,CAS_RN: 465-65-6,Naloxone,C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O,"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1",UZHSEJADLWPNLE-GRGSLBFTSA-N,C19H21NO4,327.1471,DTXSID8023349,DTXSID8023349,Compound_815,Spectra_815
816,16590413,CAS_RN: 16590-41-3,Naltrexone,C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O,"InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1",DQCKKXVULJGBQN-XFWGSAIBSA-N,C20H23NO4,341.1627,DTXSID4046313,DTXSID4046313,Compound_816,Spectra_816
817,6343540,CAS_RN: 6343-54-0,N-Benzylformamide,C1=CC=C(C=C1)CNC=O,"InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)",IIBOGKHTXBPGEI-UHFFFAOYSA-N,C8H9NO,135.0684,DTXSID40212842,DTXSID40212842,Compound_817,Spectra_817
818,171596319,CAS_RN: 171596-31-9,N-Butyltadalafil,CCCCN1CC(=O)N2C(Cc3c4ccccc4[nH]c3C2c2ccc3c(c2)OCO3)C1=O,"InChI=1S/C25H25N3O4/c1-2-3-10-27-13-22(29)28-19(25(27)30)12-17-16-6-4-5-7-18(16)26-23(17)24(28)15-8-9-20-21(11-15)32-14-31-20/h4-9,11,19,24,26H,2-3,10,12-14H2,1H3",KYRHHTFKIXWPJS-UHFFFAOYSA-N,C25H25N3O4,431.1845,-,-,Compound_818,Spectra_818
819,147676559,CAS_RN: 147676-55-9,N-Desethyl acetildenafil,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCNCC4)OCC)C,"InChI=1S/C23H30N6O3/c1-4-6-17-20-21(28(3)27-17)23(31)26-22(25-20)16-13-15(7-8-19(16)32-5-2)18(30)14-29-11-9-24-10-12-29/h7-8,13,24H,4-6,9-12,14H2,1-3H3,(H,25,26,31)",WEOQBTNHLQVMQF-UHFFFAOYSA-N,C23H30N6O3,438.2379,DTXSID10611626,DTXSID10611626,Compound_819,Spectra_819
820,139755821,CAS_RN: 139755-82-1,N-Desmethyl sildenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N3CCNCC3)n2)n(C)n1,"InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,28)",UZTKBZXHEOVDRL-UHFFFAOYSA-N,C21H28N6O4S,460.1893,DTXSID00161160,DTXSID00161160,Compound_820,Spectra_820
821,94421688,CAS_RN: 94421-68-8,Anandamide (AEA),CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO,"InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-",LGEQQWMQCRIYKG-DOFZRALJSA-N,C22H37NO2,347.2824,-,-,Compound_821,Spectra_821
822,85146538,CAS_RN: 85146-53-8,Arachidonoyl amide,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N,"InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-",BNBSCAZCQDLUDU-DOFZRALJSA-N,C20H33NO,303.2562,-,-,Compound_822,Spectra_822
823,62533,CAS_RN: 62-53-3,Aniline,C1=CC=C(C=C1)N,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",PAYRUJLWNCNPSJ-UHFFFAOYSA-N,C6H7N,93.0578,DTXSID8020090,DTXSID8020090,Compound_823,Spectra_823
824,202203972,CAS_RN: 202203-97-2,Angiotensin IV,CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=
O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)N,"InChI=1S/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,51)(H,47,50)(H,55,56)/t24-,29-,30-,31-,32-,33-,34-/m0/s1",QSBGWDDCOJYQGY-KOQODJNWSA-N,C40H54N8O8,774.4065,-,-,Compound_824,Spectra_824
825,69534,CAS_RN: 69-53-4,Ampicillin,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C,"InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1",AVKUERGKIZMTKX-NJBDSQKTSA-N,C16H19N3O4S,349.1096,DTXSID4022602,DTXSID4022602,Compound_825,Spectra_825
826,302727,CAS_RN: 302-72-7,DL-Alanine,CC(C(=O)O)N,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",QNAYBMKLOCPYGJ-UHFFFAOYSA-N,C3H7NO2,89.0477,DTXSID6031255,DTXSID6031255,Compound_826,Spectra_826
827,59438,CAS_RN: 59-43-8,Thiamine,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO,"InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1",JZRWCGZRTZMZEH-UHFFFAOYSA-N,C12H17N4OS,265.1123,DTXSID50220251,DTXSID50220251,Compound_827,Spectra_827
828,6779879,CAS_RN: 6779-87-9,"7,8-Dihydrobiopterin",CC(C(C1=NC2=C(NC1)NC(=NC2=O)N)O)O,"InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)",FEMXZDUTFRTWPE-UHFFFAOYSA-N,C9H13N5O3,239.1018,-,-,Compound_828,Spectra_828
829,3031945,CAS_RN: 3031-94-5,AICA ribonucleotide,O=P(O)(O)OCC2OC(n1cnc(C(=O)N)c1N)C(O)C2O,"InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1",NOTGFIUVDGNKRI-UUOKFMHZSA-N,C9H15N4O8P,338.0627,-,-,Compound_829,Spectra_829
830,448184461,CAS_RN: 448184-46-1,N-Desethyl vardenafil,CCCc1nc(C)c2c(=O)nc(c3cc(ccc3OCC)S(=O)(=O)N3CCNCC3)[nH]n12,"InChI=1S/C21H28N6O4S/c1-4-6-18-23-14(3)19-21(28)24-20(25-27(18)19)16-13-15(7-8-17(16)31-5-2)32(29,30)26-11-9-22-10-12-26/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,24,25,28)",OKUKNGDVADFTHE-UHFFFAOYSA-N,C21H28N6O4S,460.1893,DTXSID60475917,DTXSID60475917,Compound_830,Spectra_830
831,303480,CAS_RN: 303-48-0,N-Desmethylclomipramine,CNCCCN1c2ccccc2CCc2ccc(cc12)Cl,"InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3",VPIXQGUBUKFLRF-UHFFFAOYSA-N,C18H21ClN2,300.1393,-,-,Compound_831,Spectra_831
832,56862283,CAS_RN: 56862-28-3,N-Desmethylselegiline,CC(CC1=CC=CC=C1)NCC#C,"InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3/t11-/m1/s1",UUFAJPMQSFXDFR-LLVKDONJSA-N,C12H15N,173.1204,-,-,Compound_832,Spectra_832
833,NULL,CAS_RN: NULL,N-Ethyl tadalafil,CCN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36,"InChI=1S/C23H21N3O4/c1-2-25-11-20(27)26-17(23(25)28)10-15-14-5-3-4-6-16(14)24-21(15)22(26)13-7-8-18-19(9-13)30-12-29-18/h3-9,17,22,24H,2,10-12H2,1H3",QGNIMKVVHAXCSK-UHFFFAOYSA-N,C23H21N3O4,403.1532,-,-,Compound_833,Spectra_833
834,457874,CAS_RN: 457-87-4,N-Ethylamphetamine,CCNC(C)CC1=CC=CC=C1,"InChI=1S/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3",YAGBSNMZQKEFCO-UHFFFAOYSA-N,C11H17N,163.1361,-,-,Compound_834,Spectra_834
835,30344004,CAS_RN: 30344-00-4,"N3,N4-Dimethyl-L-arginine",CN=C(NC)NCCC[C@@H](C(=O)O)N,"InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1",HVPFXCBJHIIJGS-LURJTMIESA-N,C8H18N4O2,202.1430,-,-,Compound_835,Spectra_835
836,514852,CAS_RN: 514-85-2,(9cis)-Retinal,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C,"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+",NCYCYZXNIZJOKI-MKOSUFFBSA-N,C20H28O,284.2140,DTXSID00891233,DTXSID00891233,Compound_836,Spectra_836
837,4136372,CAS_RN: 4136-37-2,DL-Stachydrine,C[N+]1(CCCC1C(=O)O)C,"InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1",CMUNUTVVOOHQPW-UHFFFAOYSA-O,C7H13NO2,143.0946,-,-,Compound_837,Spectra_837
838,146225,CAS_RN: 146-22-5,Nitrazepam,C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3,"InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)",KJONHKAYOJNZEC-UHFFFAOYSA-N,C15H11N3O3,281.0800,DTXSID5023372,DTXSID5023372,Compound_838,Spectra_838
839,147676991,CAS_RN: 147676-99-1,Nitrodenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)N(=O)=O)n2)n(C)n1,"InChI=1S/C17H19N5O4/c1-4-6-12-14-15(21(3)20-12)17(23)19-16(18-14)11-9-10(22(24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,18,19,23)",JMINGHHRIRWKPP-UHFFFAOYSA-N,C17H19N5O4,357.1437,DTXSID00611630,DTXSID00611630,Compound_839,Spectra_839
840,6160801,CAS_RN: 6160-80-1,4-Methylumbelliferyl glucuronide,CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O,"InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1",ARQXEQLMMNGFDU-JHZZJYKESA-N,C16H16O9,352.0794,DTXSID10891502,DTXSID10891502,Compound_840,Spectra_840
841,1173706358,CAS_RN: 1173706-35-8,N-Octyl-nortadalafil,CCCCCCCCN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36,"InChI=1S/C29H33N3O4/c1-2-3-4-5-6-9-14-31-17-26(33)32-23(29(31)34)16-21-20-10-7-8-11-22(20)30-27(21)28(32)19-12-13-24-25(15-19)36-18-35-24/h7-8,10-13,15,23,28,30H,2-6,9,14,16-18H2,1H3",JIMWYJMUPCVOFA-UHFFFAOYSA-N,C29H33N3O4,487.2471,-,-,Compound_841,Spectra_841
842,4674504,CAS_RN: 4674-50-4,Nootkatone,C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1,"InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1",WTOYNNBCKUYIKC-JMSVASOKSA-N,C15H22O,218.1671,DTXSID8047050,DTXSID8047050,Compound_842,Spectra_842
843,70780,CAS_RN: 70-78-0,3-Iodo-L-tyrosine,C1=CC(=C(C=C1CC(C(=O)O)N)I)O,"InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",UQTZMGFTRHFAAM-ZETCQYMHSA-N,C9H10INO3,306.9705,DTXSID1075353,DTXSID1075353,Compound_843,Spectra_843
844,949091387,CAS_RN: 949091-38-7,Noracetildenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)C(=O)CN3CCN(C)CC3)n2)n(C)n1,"InChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)",BEAXWKCHSPVXQB-UHFFFAOYSA-N,C24H32N6O3,452.2536,DTXSID10652413,DTXSID10652413,Compound_844,Spectra_844
845,18717721,CAS_RN: 18717-72-1,Norcocaine,COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2,"InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1",AYDBLCSLKNTEJL-RFQIPJPRSA-N,C16H19NO4,289.1314,-,-,Compound_845,Spectra_845
846,467152,CAS_RN: 467-15-2,Norcodeine,COc1ccc2C[C@@H]3[C@@H]4C=C[C@@H]([C@H]5[C@]4(CCN3)c2c1O5)O,"InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1",HKOIXWVRNLGFOR-KOFBORESSA-N,C17H19NO3,285.1365,DTXSID8046327,DTXSID8046327,Compound_846,Spectra_846
847,300390,CAS_RN: 300-39-0,"3,5-Diiodo-L-tyrosine",C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",NYPYHUZRZVSYKL-ZETCQYMHSA-N,C9H9I2NO3,432.8672,DTXSID0048680,DTXSID0048680,Compound_847,Spectra_847
848,52788,CAS_RN: 52-78-8,Norethandrolone,CC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)O,"InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1",ZDHCJEIGTNNEMY-XGXHKTLJSA-N,C20H30O2,302.2246,DTXSID0023379,DTXSID0023379,Compound_848,Spectra_848
849,126924387,CAS_RN: 126924-38-7,Norfluoxetine,C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F,"InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1",WIQRCHMSJFFONW-HNNXBMFYSA-N,C16H16F3NO,295.1184,-,-,Compound_849,Spectra_849
850,6893023,CAS_RN: 6893-02-3,"3,3',5-Triiodo-L-thyronine",C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O,"InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1",AUYYCJSJGJYCDS-LBPRGKRZSA-N,C15H12I3NO4,650.7901,DTXSID8023216,DTXSID8023216,Compound_850,Spectra_850
851,35211100,CAS_RN: 35211-10-0,Norketamine,C1CCC(C(=O)C1)(C2=CC=CC=C2Cl)N,"InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2",BEQZHFIKTBVCAU-UHFFFAOYSA-N,C12H14ClNO,223.0764,DTXSID40891434,DTXSID40891434,Compound_851,Spectra_851
852,35779432,CAS_RN: 35779-43-2,Nor-LSD,CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(C[C@H]2NC1)c[nH]4,"InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1",SUXLVXOMPKZBOV-CXAGYDPISA-N,C19H23N3O,309.1841,DTXSID80189307,DTXSID80189307,Compound_852,Spectra_852
853,466977,CAS_RN: 466-97-7,Normorphine,c1cc(c2c3c1C[C@@H]1[C@@H]4C=C[C@@H]([C@@H]([C@]34CCN1)O2)O)O,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1",ONBWJWYUHXVEJS-ZTYRTETDSA-N,C16H17NO3,271.1208,-,-,Compound_853,Spectra_853
854,371959090,CAS_RN: 371959-09-0,Norneo sildenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N3CCCCC3)n2)n(C)n1,"InChI=1S/C22H29N5O4S/c1-4-9-17-19-20(26(3)25-17)22(28)24-21(23-19)16-14-15(10-11-18(16)31-5-2)32(29,30)27-12-7-6-8-13-27/h10-11,14H,4-9,12-13H2,1-3H3,(H,23,24,28)",LOJSLWNUHMOFAD-UHFFFAOYSA-N,C22H29N5O4S,459.1940,DTXSID00365484,DTXSID00365484,Compound_854,Spectra_854
855,NULL,CAS_RN: NULL,Norneo Vardenafil,CCCc1nc(C)c2c(=O)nc(c3cc(ccc3OCC)C(=O)O)[nH]n12,"InChI=1S/C18H20N4O4/c1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(18(24)25)7-8-13(12)26-5-2/h7-9H,4-6H2,1-3H3,(H,24,25)(H,20,21,23)",KZNXGHYOSBOMJW-UHFFFAOYSA-N,C18H20N4O4,356.1485,DTXSID70626256,DTXSID70626256,Compound_855,Spectra_855
856,171596364,CAS_RN: 171596-36-4,Nortadalafil,c1ccc2c(c1)c1CC3C(=NCC(=O)N3C(c3ccc4c(c3)OCO4)c1[nH]2)O,"InChI=1S/C21H17N3O4/c25-18-9-22-21(26)15-8-13-12-3-1-2-4-14(12)23-19(13)20(24(15)18)11-5-6-16-17(7-11)28-10-27-16/h1-7,15,20,23H,8-10H2,(H,22,26)",XHDLVMPUSXRZOS-UHFFFAOYSA-N,C21H17N3O4,375.1219,-,-,Compound_856,Spectra_856
857,72695,CAS_RN: 72-69-5,Nortriptyline,CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3",PHVGLTMQBUFIQQ-UHFFFAOYSA-N,C19H21N,263.1674,DTXSID9023384,DTXSID9023384,Compound_857,Spectra_857
858,139755912,CAS_RN: 139755-91-2,O-Desethyl sildenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3O)S(=O)(=O)N3CCN(C)CC3)n2)n(C)n1,"InChI=1S/C20H26N6O4S/c1-4-5-15-17-18(25(3)23-15)20(28)22-19(21-17)14-12-13(6-7-16(14)27)31(29,30)26-10-8-24(2)9-11-26/h6-7,12,27H,4-5,8-11H2,1-3H3,(H,21,22,28)",LTNJUPYNXDNXBO-UHFFFAOYSA-N,C20H26N6O4S,446.1736,-,-,Compound_858,Spectra_858
859,604751,CAS_RN: 604-75-1,Oxazepam,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",ADIMAYPTOBDMTL-UHFFFAOYSA-N,C15H11ClN2O2,286.0509,DTXSID1021087,DTXSID1021087,Compound_859,Spectra_859
860,2140796,CAS_RN: 2140-79-6,2'-O-Methyladenosine,COC1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O,"InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1",FPUGCISOLXNPPC-IOSLPCCCSA-N,C11H15N5O4,281.1124,DTXSID50175671,DTXSID50175671,Compound_860,Spectra_860
861,28721075,CAS_RN: 28721-07-5,Oxcarbazepine,C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N,"InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)",CTRLABGOLIVAIY-UHFFFAOYSA-N,C15H12N2O2,252.0899,DTXSID0045703,DTXSID0045703,Compound_861,Spectra_861
862,NULL,CAS_RN: NULL,Oxohongdenafil,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(C(=O)C4)CC)OCC)C,"InChI=1S/C25H32N6O4/c1-5-8-18-22-23(29(4)28-18)25(34)27-24(26-22)17-13-16(9-10-20(17)35-7-3)19(32)14-30-11-12-31(6-2)21(33)15-30/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H,26,27,34)",ADYHMKHETXNXBT-UHFFFAOYSA-N,C25H32N6O4,480.2485,-,-,Compound_862,Spectra_862
863,131577,CAS_RN: 131-57-7,Oxybenzone,COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O,"InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3",DXGLGDHPHMLXJC-UHFFFAOYSA-N,C14H12O3,228.0786,DTXSID3022405,DTXSID3022405,Compound_863,Spectra_863
864,76415,CAS_RN: 76-41-5,Oxymorphone,CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O,"InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1",UQCNKQCJZOAFTQ-ISWURRPUSA-N,C17H19NO4,301.1314,DTXSID5023409,DTXSID5023409,Compound_864,Spectra_864
865,61256,CAS_RN: 61-25-6,Papaverine,COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC,"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",XQYZDYMELSJDRZ-UHFFFAOYSA-N,C20H21NO4,339.1471,DTXSID4023418,DTXSID4023418,Compound_865,Spectra_865
866,555577,CAS_RN: 555-57-7,Pargyline,CN(CC#C)CC1=CC=CC=C1,"InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3",DPWPWRLQFGFJFI-UHFFFAOYSA-N,C11H13N,159.1048,DTXSID3023423,DTXSID3023423,Compound_866,Spectra_866
867,3524683,CAS_RN: 3524-68-3,Pentaerythritol triacrylate,C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C,"InChI=1S/C14H18O7/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3/h4-6,15H,1-3,7-10H2",HVVWZTWDBSEWIH-UHFFFAOYSA-N,C14H18O7,298.1053,DTXSID2025842,DTXSID2025842,Compound_867,Spectra_867
868,50602,CAS_RN: 50-60-2,Phentolamine,CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O,"InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)",MRBDMNSDAVCSSF-UHFFFAOYSA-N,C17H19N3O,281.1528,DTXSID4023462,DTXSID4023462,Compound_868,Spectra_868
869,701644,CAS_RN: 701-64-4,Phenyl phosphate,C1=CC=C(C=C1)OP(=O)(O)O,"InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",CMPQUABWPXYYSH-UHFFFAOYSA-N,C6H7O4P,174.0082,DTXSID6044981,DTXSID6044981,Compound_869,Spectra_869
870,1571331,CAS_RN: 1571-33-1,Phenylphosphonic acid,C1=CC=C(C=C1)P(=O)(O)O,"InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",QLZHNIAADXEJJP-UHFFFAOYSA-N,C6H7O3P,158.0133,DTXSID2044399,DTXSID2044399,Compound_870,Spectra_870
871,1094617,CAS_RN: 1094-61-7,β-Nicotinamide mononucleotide,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N,"InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1",DAYLJWODMCOQEW-TURQNECASA-N,C11H15N2O8P,334.0566,-,-,Compound_871,Spectra_871
872,88971,CAS_RN: 88-97-1,Phthalamic acid,C1=CC=C(C(=C1)C(=O)N)C(=O)O,"InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)",CYMRPDYINXWJFU-UHFFFAOYSA-N,C8H7NO3,165.0426,DTXSID0058980,DTXSID0058980,Compound_872,Spectra_872
873,53849,CAS_RN: 53-84-9,Nicotinamide adenine dinucleotide (NAD+),C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=
CN=C5N)O)O)O)O)C(=O)N,"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",BAWFJGJZGIEFAR-NNYOXOHSSA-O,C21H27N7O14P2,663.1091,-,-,Compound_873,Spectra_873
874,643798,CAS_RN: 643-79-8,Phthaldialdehyde,C1=CC=C(C(=C1)C=O)C=O,InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H,ZWLUXSQADUDCSB-UHFFFAOYSA-N,C8H6O2,134.0368,DTXSID6032514,DTXSID6032514,Compound_874,Spectra_874
875,88993,CAS_RN: 88-99-3,Phthalic acid,C1=CC=C(C(=C1)C(=O)O)C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",XNGIFLGASWRNHJ-UHFFFAOYSA-N,C8H6O4,166.0266,DTXSID8021484,DTXSID8021484,Compound_875,Spectra_875
876,147676504,CAS_RN: 147676-50-4,Piperiacetildenafil,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCCCC4)OCC)C,"InChI=1S/C24H31N5O3/c1-4-9-18-21-22(28(3)27-18)24(31)26-23(25-21)17-14-16(10-11-20(17)32-5-2)19(30)15-29-12-7-6-8-13-29/h10-11,14H,4-9,12-13,15H2,1-3H3,(H,25,26,31)",SOYQUYOYQKGWNR-UHFFFAOYSA-N,C24H31N5O3,437.2427,-,-,Compound_876,Spectra_876
877,302330,CAS_RN: 302-33-0,Proadifen,CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC,"InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3",SNTQPLDRUZOSDP-UHFFFAOYSA-N,C23H31NO2,353.2355,DTXSID2048452,DTXSID2048452,Compound_877,Spectra_877
878,51069,CAS_RN: 51-06-9,Procainamide,CCN(CC)CCNC(=O)C1=CC=C(C=C1)N,"InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)",REQCZEXYDRLIBE-UHFFFAOYSA-N,C13H21N3O,235.1685,DTXSID7023512,DTXSID7023512,Compound_878,Spectra_878
879,14992622,CAS_RN: 14992-62-2,Acetyl-L-carnitine,CC(=O)OC(CC(=O)O)C[N+](C)(C)C,"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1",RDHQFKQIGNGIED-MRVPVSSYSA-N,C9H17NO4,203.1158,-,-,Compound_879,Spectra_879
880,20244864,CAS_RN: 20244-86-4,7-Methylguanosine,CN1C=[N+](C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)CO)O)O,"InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1",OGHAROSJZRTIOK-KQYNXXCUSA-O,C11H15N5O5,297.1073,-,-,Compound_880,Spectra_880
881,406768,CAS_RN: 406-76-8,DL-Carnitine,C[N+](C)(C)CC(CC(=O)[O-])O,"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3",PHIQHXFUZVPYII-UHFFFAOYSA-N,C7H15NO3,161.1052,-,-,Compound_881,Spectra_881
882,1492279,CAS_RN: 1492-27-9,Decanoylcarnitine,CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,"InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/p+1",LZOSYCMHQXPBFU-UHFFFAOYSA-O,C17H33NO4,315.2410,-,-,Compound_882,Spectra_882
883,14919347,CAS_RN: 14919-34-7,Hexanoylcarnitine,CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,"InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3",VVPRQWTYSNDTEA-UHFFFAOYSA-N,C13H25NO4,259.1784,-,-,Compound_883,Spectra_883
884,17298372,CAS_RN: 17298-37-2,Propionylcarnitine,CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,"InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3",UFAHZIUFPNSHSL-UHFFFAOYSA-N,C10H19NO4,217.1314,-,-,Compound_884,Spectra_884
885,51843,CAS_RN: 51-84-3,Acetylcholine,CC(=O)OCC[N+](C)(C)C,"InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1",OIPILFWXSMYKGL-UHFFFAOYSA-N,C7H16NO2,146.1181,DTXSID8075334,DTXSID8075334,Compound_885,Spectra_885
886,62497,CAS_RN: 62-49-7,Choline,C[N+](C)(C)CCO,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",OEYIOHPDSNJKLS-UHFFFAOYSA-N,C5H14NO,104.1075,DTXSID8043789,DTXSID8043789,Compound_886,Spectra_886
887,58140,CAS_RN: 58-14-0,Pyrimethamine,CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl,"InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)",WKSAUQYGYAYLPV-UHFFFAOYSA-N,C12H13ClN4,248.0829,DTXSID9021217,DTXSID9021217,Compound_887,Spectra_887
888,987780,CAS_RN: 987-78-0,Cytidine 5'-diphosphocholine,C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O,"InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1",RZZPDXZPRHQOCG-OJAKKHQRSA-N,C14H26N4O11P2,488.1073,-,-,Compound_888,Spectra_888
889,63898,CAS_RN: 63-89-8,DL-Dipalmitoylphosphatidylcholine,O=C(OC(COP(O)(=O)OCCN(C)(C)C)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC,"InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3",KILNVBDSWZSGLL-UHFFFAOYSA-N,C40H80NO8P,733.5622,-,-,Compound_889,Spectra_889
890,2150483,CAS_RN: 2150-48-3,Pyronine B,CCN(CC)c1ccc2cc3ccc(cc3[o+]c2c1)N(CC)CC,"InChI=1S/C21H27N2O/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18/h9-15H,5-8H2,1-4H3/q+1",BIOUTGSRJYRPFT-UHFFFAOYSA-N,C21H27N2O,323.2123,DTXSID90274576,DTXSID90274576,Compound_890,Spectra_890
891,NULL,CAS_RN: NULL,Berberine,COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC,"InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1",YBHILYKTIRIUTE-UHFFFAOYSA-N,C20H18NO4,336.1236,DTXSID9043857,DTXSID9043857,Compound_891,Spectra_891
892,117976893,CAS_RN: 117976-89-3,Rabeprazole,CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC,"InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)",YREYEVIYCVEVJK-UHFFFAOYSA-N,C18H21N3O3S,359.1304,DTXSID3044122,DTXSID3044122,Compound_892,Spectra_892
893,66357355,CAS_RN: 66357-35-5,Ranitidine,CN/C(=C\N(=O)=O)/NCCSCc1ccc(CN(C)C)o1,"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+",VMXUWOKSQNHOCA-UKTHLTGXSA-N,C13H22N4O3S,314.1413,-,-,Compound_893,Spectra_893
894,107437,CAS_RN: 107-43-7,Betaine,C[N+](C)(C)CC(=O)[O-],"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",KWIUHFFTVRNATP-UHFFFAOYSA-N,C5H11NO2,117.0790,DTXSID8022666,DTXSID8022666,Compound_894,Spectra_894
895,4528512,CAS_RN: 4528-51-2,D-Deprenyl,CC(CC1=CC=CC=C1)N(C)CC#C,"InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m0/s1",MEZLKOACVSPNER-LBPRGKRZSA-N,C13H17N,187.1361,-,-,Compound_895,Spectra_895
896,29908030,CAS_RN: 29908-03-0,S-Adenosylmethionine,C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O,"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1",MEFKEPWMEQBLKI-UHFFFAOYSA-O,C15H22N6O5S,398.1372,-,-,Compound_896,Spectra_896
897,824408,CAS_RN: 824-40-8,Picolinic acid N-oxide,C1=CC=[N+](C(=C1)C(=O)O)[O-],"InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)",FHYMLBVGNFVFBT-UHFFFAOYSA-N,C6H5NO3,139.0269,DTXSID40231715,DTXSID40231715,Compound_897,Spectra_897
898,635789,CAS_RN: 635-78-9,Resorufin,C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=N2,"InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H",HSSLDCABUXLXKM-UHFFFAOYSA-N,C12H7NO3,213.0426,DTXSID3060906,DTXSID3060906,Compound_898,Spectra_898
899,106266062,CAS_RN: 106266-06-2,Risperidone,CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,"InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3",RAPZEAPATHNIPO-UHFFFAOYSA-N,C23H27FN4O2,410.2118,DTXSID8045193,DTXSID8045193,Compound_899,Spectra_899
900,155213675,CAS_RN: 155213-67-5,Ritonavir,CC(C)[C@@H](C(=N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)N=C(O)OCc1cncs1)O)O)N=C(N(C)Cc1csc(C(C)C)n1)O,"InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1",NCDNCNXCDXHOMX-XGKFQTDJSA-N,C37H48N6O5S2,720.3128,DTXSID1048627,DTXSID1048627,Compound_900,Spectra_900
901,84225956,CAS_RN: 84225-95-6,S-(-)-Raclopride,CCN1CCC[C@H]1CN=C(c1c(c(cc(c1OC)Cl)Cl)O)O,"InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1",WAOQONBSWFLFPE-VIFPVBQESA-N,C15H20Cl2N2O3,346.0851,DTXSID9045687,DTXSID9045687,Compound_901,Spectra_901
902,7690519,CAS_RN: 7690-51-9,Pelargonidin,C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1",XVFMGWDSJLBXDZ-UHFFFAOYSA-O,C15H10O5,270.0528,-,-,Compound_902,Spectra_902
903,10463840,CAS_RN: 10463-84-0,Malvidin,COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O,"InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1",KZMACGJDUUWFCH-UHFFFAOYSA-O,C17H14O7,330.0740,DTXSID30146622,DTXSID30146622,Compound_903,Spectra_903
904,13306053,CAS_RN: 13306-05-3,Cyanidin,C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O)O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",VEVZSMAEJFVWIL-UHFFFAOYSA-O,C15H10O6,286.0477,DTXSID10157933,DTXSID10157933,Compound_904,Spectra_904
905,36508802,CAS_RN: 36508-80-2,Cotinine N-oxide,CN1C(CCC1=O)C2=C[N+](=CC=C2)[O-],"InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3",CIPULDKLIIVIER-UHFFFAOYSA-N,C10H12N2O2,192.0899,-,-,Compound_905,Spectra_905
906,18559949,CAS_RN: 18559-94-9,Salbutamol,CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3",NDAUXUAQIAJITI-UHFFFAOYSA-N,C13H21NO3,239.1521,DTXSID5021255,DTXSID5021255,Compound_906,Spectra_906
907,497303,CAS_RN: 497-30-3,L-Ergothioneine,C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)O,"InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1",SSISHJJTAXXQAX-ZETCQYMHSA-N,C9H15N3O2S,229.0885,-,-,Compound_907,Spectra_907
908,89736,CAS_RN: 89-73-6,Salicylhydroxamic acid,C1=CC=C(C(=C1)C(=O)NO)O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",HBROZNQEVUILML-UHFFFAOYSA-N,C7H7NO3,153.0426,DTXSID5075365,DTXSID5075365,Compound_908,Spectra_908
909,19253884,CAS_RN: 19253-88-4,"N6,N6,N6-Trimethyl-L-lysine",C[N+](C)(C)CCCCC(C(=O)O)N,"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1",MXNRLFUSFKVQSK-QMMMGPOBSA-N,C9H20N2O2,188.1525,-,-,Compound_909,Spectra_909
910,13602125,CAS_RN: 13602-12-5,Isonicotinic acid 1-oxide,C1=C[N+](=CC=C1C(=O)O)[O-],"InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)",QCWTWMJMLSKQCJ-UHFFFAOYSA-N,C6H5NO3,139.0269,DTXSID6065557,DTXSID6065557,Compound_910,Spectra_910
911,2398814,CAS_RN: 2398-81-4,Nicotinic acid 1-oxide,C1=CC(=C[N+](=C1)[O-])C(=O)O,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",FJCFFCXMEXZEIM-UHFFFAOYSA-N,C6H5NO3,139.0269,DTXSID2046543,DTXSID2046543,Compound_911,Spectra_911
912,1986818,CAS_RN: 1986-81-8,Nicotinamide 1-oxide,c1cc(cn(=O)c1)C(=N)O,"InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)",USSFUVKEHXDAPM-UHFFFAOYSA-N,C6H6N2O2,138.0429,DTXSID70173614,DTXSID70173614,Compound_912,Spectra_912
913,321028,CAS_RN: 321-02-8,Nicotinic acid mononucleotide,O=P(O)(O)OCC2OC([n+]1cc(ccc1)C(=O)O)C(O)C2O,"InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1",JOUIQRNQJGXQDC-ZYUZMQFOSA-O,C11H14NO9P,335.0406,-,-,Compound_913,Spectra_913
914,6450777,CAS_RN: 6450-77-7,Nicotinic acid adenine dinucleotide,O=C(O)c1ccc[n+](c1)C2OC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O,"InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1",SENPVEZBRZQVST-HISDBWNOSA-N,C21H26N6O15P2,664.0931,-,-,Compound_914,Spectra_914
915,53598,CAS_RN: 53-59-8,Nicotinamide adenine dinucleotide phosphate (NADP+),C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=
CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N,"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1",XJLXINKUBYWONI-UHFFFAOYSA-O,C21H28N7O17P3,743.0755,-,-,Compound_915,Spectra_915
916,111206,CAS_RN: 111-20-6,Sebacic acid,C(CCCCC(=O)O)CCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",CXMXRPHRNRROMY-UHFFFAOYSA-N,C10H18O4,202.1205,DTXSID7026867,DTXSID7026867,Compound_916,Spectra_916
917,79617962,CAS_RN: 79617-96-2,Sertraline,CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,"InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1",VGKDLMBJGBXTGI-SJCJKPOMSA-N,C17H17Cl2N,305.0738,DTXSID6023577,DTXSID6023577,Compound_917,Spectra_917
918,139756028,CAS_RN: 139756-02-8,4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide,CCCC1=NN(C(=C1N)C(=O)N)C,"InChI=1S/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13)",PZMXDLWWQHYXGY-UHFFFAOYSA-N,C8H14N4O,182.1168,DTXSID10391592,DTXSID10391592,Compound_918,Spectra_918
919,57114,CAS_RN: 57-11-4,Stearic acid,CCCCCCCCCCCCCCCCCC(=O)O,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",QIQXTHQIDYTFRH-UHFFFAOYSA-N,C18H36O2,284.2715,DTXSID8021642,DTXSID8021642,Compound_919,Spectra_919
920,723466,CAS_RN: 723-46-6,Sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,C10H11N3O3S,253.0521,DTXSID8026064,DTXSID8026064,Compound_920,Spectra_920
921,524141,CAS_RN: 524-14-1,Malonyl-coenzyme A,CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C
(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O,"InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1",LTYOQGRJFJAKNA-DVVLENMVSA-N,C24H38N7O19P3S,853.1156,-,-,Compound_921,Spectra_921
922,NULL,CAS_RN: NULL,Tadalafil impurity D,CN=C([C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc3c(c2)OCO3)N1C(=O)CCl)O,"InChI=1S/C22H20ClN3O4/c1-24-22(28)16-9-14-13-4-2-3-5-15(13)25-20(14)21(26(16)19(27)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,25H,9-11H2,1H3,(H,24,28)/t16-,21+/m1/s1",PCNIZAHOODODDG-IERDGZPVSA-N,C22H20ClN3O4,425.1142,-,-,Compound_922,Spectra_922
923,81243,CAS_RN: 81-24-3,Taurocholic acid,C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O,"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1",WBWWGRHZICKQGZ-HZAMXZRMSA-N,C26H45NO7S,515.2917,DTXSID00883259,DTXSID00883259,Compound_923,Spectra_923
924,46719293,CAS_RN: 46719-29-3,Terbutaline,CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O,"InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3",XWTYSIMOBUGWOL-UHFFFAOYSA-N,C12H19NO3,225.1365,-,-,Compound_924,Spectra_924
925,137268,CAS_RN: 137-26-8,Thiram,CN(C)C(=S)SSC(=S)N(C)C,InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,KUAZQDVKQLNFPE-UHFFFAOYSA-N,C6H12N2S4,239.9883,DTXSID5021332,DTXSID5021332,Compound_925,Spectra_925
926,64777,CAS_RN: 64-77-7,Tolbutamide,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,"InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)",JLRGJRBPOGGCBT-UHFFFAOYSA-N,C12H18N2O3S,270.1038,DTXSID8021359,DTXSID8021359,Compound_926,Spectra_926
927,97240794,CAS_RN: 97240-79-4,Topiramate,CC1(C)O[C@@H]2CO[C@]3(COS(=O)(=O)N)[C@H]([C@@H]2O1)OC(C)(C)O3,"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1",KJADKKWYZYXHBB-XBWDGYHZSA-N,C12H21NO8S,339.0988,DTXSID8023688,DTXSID8023688,Compound_927,Spectra_927
928,1204064,CAS_RN: 1204-06-4,trans-3-Indoleacrylic acid,c1ccc2c(c1)cc(/C=C/C(=O)O)[nH]2,"InChI=1S/C11H9NO2/c13-11(14)6-5-9-7-8-3-1-2-4-10(8)12-9/h1-7,12H,(H,13,14)/b6-5+",SXOUIMVOMIGLHO-AATRIKPKSA-N,C11H9NO2,187.0633,-,-,Compound_928,Spectra_928
929,126738,CAS_RN: 126-73-8,Tributyl phosphate,CCCCOP(=O)(OCCCC)OCCCC,"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",STCOOQWBFONSKY-UHFFFAOYSA-N,C12H27O4P,266.1647,DTXSID3021986,DTXSID3021986,Compound_929,Spectra_929
930,78400,CAS_RN: 78-40-0,Triethyl phosphate,CCOP(=O)(OCC)OCC,"InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3",DQWPFSLDHJDLRL-UHFFFAOYSA-N,C6H15O4P,182.0708,DTXSID8026228,DTXSID8026228,Compound_930,Spectra_930
931,115866,CAS_RN: 115-86-6,Triphenyl phosphate,C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,"InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H",XZZNDPSIHUTMOC-UHFFFAOYSA-N,C18H15O4P,326.0708,DTXSID1021952,DTXSID1021952,Compound_931,Spectra_931
932,791286,CAS_RN: 791-28-6,Triphenylphosphine oxide,C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",FIQMHBFVRAXMOP-UHFFFAOYSA-N,C18H15OP,278.0861,DTXSID2022121,DTXSID2022121,Compound_932,Spectra_932
933,40601761,CAS_RN: 40601-76-1,"Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocynaurate",Cc1cc(c(c(C)c1Cn1c(=O)n(Cc2c(C)cc(c(c2C)O)C(C)(C)C)c(=O)n(Cc2c(C)cc(c(c2C)O)C(C)(C)C)c1=O)O)C(C)(C)C,"InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3",XYXJKPCGSGVSBO-UHFFFAOYSA-N,C42H57N3O6,699.4247,DTXSID8028008,DTXSID8028008,Compound_933,Spectra_933
934,78513,CAS_RN: 78-51-3,Tris(2-butoxyethyl) phosphate,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,"InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3",WTLBZVNBAKMVDP-UHFFFAOYSA-N,C18H39O7P,398.2433,DTXSID5021758,DTXSID5021758,Compound_934,Spectra_934
935,1009149,CAS_RN: 1009-14-9,Valerophenone,CCCCC(=O)C1=CC=CC=C1,"InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3",XKGLSKVNOSHTAD-UHFFFAOYSA-N,C11H14O,162.1045,DTXSID0061406,DTXSID0061406,Compound_935,Spectra_935
936,52539,CAS_RN: 52-53-9,Verapamil,CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3",SGTNSNPWRIOYBX-UHFFFAOYSA-N,C27H38N2O4,454.2832,DTXSID9041152,DTXSID9041152,Compound_936,Spectra_936
937,81812,CAS_RN: 81-81-2,Warfarin,CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O,"InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3",PJVWKTKQMONHTI-UHFFFAOYSA-N,C19H16O4,308.1049,DTXSID5023742,DTXSID5023742,Compound_937,Spectra_937
938,3468119,CAS_RN: 3468-11-9,"1,3-Diiminoisoindoline",C1=CC=C2C(=C1)C(=NC2=N)N,"InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11)",RZVCEPSDYHAHLX-UHFFFAOYSA-N,C8H7N3,145.0640,DTXSID0044658,DTXSID0044658,Compound_938,Spectra_938
939,123944,CAS_RN: 123-94-4,1-Stearoylglycerol,CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3",VBICKXHEKHSIBG-UHFFFAOYSA-N,C21H42O4,358.3083,DTXSID7029160,DTXSID7029160,Compound_939,Spectra_939
940,547444,CAS_RN: 547-44-4,Sulfanilylurea,C1=CC(=CC=C1N)S(=O)(=O)NC(=O)N,"InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)",WVAKABMNNSMCDK-UHFFFAOYSA-N,C7H9N3O3S,215.0365,DTXSID1046425,DTXSID1046425,Compound_940,Spectra_940
941,50555,CAS_RN: 50-55-5,Reserpine,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1",QEVHRUUCFGRFIF-MDEJGZGSSA-N,C33H40N2O9,608.2734,DTXSID7021237,DTXSID7021237,Compound_941,Spectra_941
942,NULL,CAS_RN: NULL,Propoxyphenyl sildenafil,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCCC)C,"InChI=1S/C23H32N6O4S/c1-5-7-18-20-21(28(4)26-18)23(30)25-22(24-20)17-15-16(8-9-19(17)33-14-6-2)34(31,32)29-12-10-27(3)11-13-29/h8-9,15H,5-7,10-14H2,1-4H3,(H,24,25,30)",KTHQLYOWYJTHOD-UHFFFAOYSA-N,C23H32N6O4S,488.2206,-,-,Compound_942,Spectra_942
943,NULL,CAS_RN: NULL,Propoxyphenyl thiohydroxyhomosildenafil,CCCc1c2c(c(=S)[nH]c(c3cc(ccc3OCCC)S(=O)(=O)N3CCN(CC3)CCO)n2)n(C)n1,"InChI=1S/C24H34N6O4S2/c1-4-6-19-21-22(28(3)27-19)24(35)26-23(25-21)18-16-17(7-8-20(18)34-15-5-2)36(32,33)30-11-9-29(10-12-30)13-14-31/h7-8,16,31H,4-6,9-15H2,1-3H3,(H,25,26,35)",DEWHQLWUEFWZSK-UHFFFAOYSA-N,C24H34N6O4S2,534.2083,-,-,Compound_943,Spectra_943
944,139755956,CAS_RN: 139755-95-6,PyrazoleN-demethylsildenafil,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N3CCN(C)CC3)n2)n[nH]1,"InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(25-24-16)21(28)23-20(22-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-26(3)10-12-27/h7-8,13H,4-6,9-12H2,1-3H3,(H,24,25)(H,22,23,28)",ZLJVUHMTFSCAGQ-UHFFFAOYSA-N,C21H28N6O4S,460.1893,DTXSID00435176,DTXSID00435176,Compound_944,Spectra_944
945,224788345,CAS_RN: 224788-34-5,Pseudovardenafil,CCCc1nc(C)c2c(=O)nc(c3cc(ccc3OCC)S(=O)(=O)N3CCCCC3)[nH]n12,"InChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28)",QAYHPAMSDMZXJB-UHFFFAOYSA-N,C22H29N5O4S,459.1940,DTXSID00177004,DTXSID00177004,Compound_945,Spectra_945
946,27740018,CAS_RN: 27740-01-8,Scutellarin,c1cc(ccc1c1cc(=O)c2c(cc(c(c2O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)o1)O,"InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1",DJSISFGPUUYILV-ZFORQUDYSA-N,C21H18O12,462.0798,-,-,Compound_946,Spectra_946
947,1391053829,CAS_RN: 1391053-82-9,Sildenafil analogue,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CC(NC(C4)C)C)OCCC)C,"InChI=1S/C24H34N6O4S/c1-6-8-19-21-22(29(5)28-19)24(31)27-23(26-21)18-12-17(9-10-20(18)34-11-7-2)35(32,33)30-13-15(3)25-16(4)14-30/h9-10,12,15-16,25H,6-8,11,13-14H2,1-5H3,(H,26,27,31)/t15-,16+",PRMZQGGEMZGWDP-IYBDPMFKSA-N,C24H34N6O4S,502.2362,-,-,Compound_947,Spectra_947
948,NULL,CAS_RN: NULL,Sildenafil analogue III,CCCc1c2c(c(=S)[nH]c(c3cc(ccc3OCCC)S(=O)(=O)N3CC(C)NC(C)C3)n2)n(C)n1,"InChI=1S/C24H34N6O3S2/c1-6-8-19-21-22(29(5)28-19)24(34)27-23(26-21)18-12-17(9-10-20(18)33-11-7-2)35(31,32)30-13-15(3)25-16(4)14-30/h9-10,12,15-16,25H,6-8,11,13-14H2,1-5H3,(H,26,27,34)",MAUZRONCLPZRSZ-UHFFFAOYSA-N,C24H34N6O3S2,518.2134,-,-,Compound_948,Spectra_948
949,NULL,CAS_RN: NULL,Sildenafil 2nd step impurity,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N(CCO)CCO)n2)n(C)n1,"InChI=1S/C21H29N5O6S/c1-4-6-16-18-19(25(3)24-16)21(29)23-20(22-18)15-13-14(7-8-17(15)32-5-2)33(30,31)26(9-11-27)10-12-28/h7-8,13,27-28H,4-6,9-12H2,1-3H3,(H,22,23,29)",ASLYFRXJVSDKKL-UHFFFAOYSA-N,C21H29N5O6S,479.1839,-,-,Compound_949,Spectra_949
950,139755832,CAS_RN: 139755-83-2,Sildenafil,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C,"InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)",BNRNXUUZRGQAQC-UHFFFAOYSA-N,C22H30N6O4S,474.2049,DTXSID6023579,DTXSID6023579,Compound_950,Spectra_950
951,139756017,CAS_RN: 139756-01-7,Sildenafil coupled,CCCc1c(c(C(=O)N)n(C)n1)N=C(c1ccccc1OCC)O,"InChI=1S/C17H22N4O3/c1-4-8-12-14(15(16(18)22)21(3)20-12)19-17(23)11-9-6-7-10-13(11)24-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H2,18,22)(H,19,23)",UAFIHVRUICMADE-UHFFFAOYSA-N,C17H22N4O3,330.1692,DTXSID40357308,DTXSID40357308,Compound_951,Spectra_951
952,1391053954,CAS_RN: 1391053-95-4,Isobutyl sildenafil,CCOc1ccc(cc1c1nc2c(CC(C)C)nn(C)c2c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1,"InChI=1S/C23H32N6O4S/c1-6-33-19-8-7-16(34(31,32)29-11-9-27(4)10-12-29)14-17(19)22-24-20-18(13-15(2)3)26-28(5)21(20)23(30)25-22/h7-8,14-15H,6,9-13H2,1-5H3,(H,24,25,30)",MDDMCAQUTIFYAH-UHFFFAOYSA-N,C23H32N6O4S,488.2206,-,-,Compound_952,Spectra_952
953,NULL,CAS_RN: NULL,Sildenafil methylsulfonyl,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)S(=O)(=O)OC)n2)n(C)n1,"InChI=1S/C18H22N4O5S/c1-5-7-13-15-16(22(3)21-13)18(23)20-17(19-15)12-10-11(28(24,25)26-4)8-9-14(12)27-6-2/h8-10H,5-7H2,1-4H3,(H,19,20,23)",XYOGBUPNWZHTKL-UHFFFAOYSA-N,C18H22N4O5S,406.1311,-,-,Compound_953,Spectra_953
954,NULL,CAS_RN: NULL,Tadalafil impurity A,CN=C([C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc3c(c2)OCO3)N1)O,"InChI=1S/C20H19N3O3/c1-21-20(24)15-9-13-12-4-2-3-5-14(12)22-19(13)18(23-15)11-6-7-16-17(8-11)26-10-25-16/h2-8,15,18,22-23H,9-10H2,1H3,(H,21,24)/t15-,18-/m1/s1",QWRJNDUNSMFZTP-CRAIPNDOSA-N,C20H19N3O3,349.1426,-,-,Compound_954,Spectra_954
955,NULL,CAS_RN: NULL,Thiodimethyl sildenafil,CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CC(NC(C4)C)C)OCC)C,"InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)",SCLUKEPFXXPARW-UHFFFAOYSA-N,C23H32N6O3S2,504.1977,-,-,Compound_955,Spectra_955
956,479073808,CAS_RN: 479073-80-8,Thiohomo sildenafil,CCCc1c2c(c(=S)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N3CCN(CC)CC3)n2)n(C)n1,"InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33)",BGPSRMUUQQTZFB-UHFFFAOYSA-N,C23H32N6O3S2,504.1977,DTXSID90197337,DTXSID90197337,Compound_956,Spectra_956
957,856190471,CAS_RN: 856190-47-1,Thiomethisosildenafil,CCCc1c2c(c(=S)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N3C[C@H](C)N[C@H](C)C3)n2)n(C)n1,"InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+",SCLUKEPFXXPARW-GASCZTMLSA-N,C23H32N6O3S2,504.1977,DTXSID20234860,DTXSID20234860,Compound_957,Spectra_957
958,479073795,CAS_RN: 479073-79-5,Thiosildenafil,CCCc1c2c(c(=S)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N3CCN(C)CC3)n2)n(C)n1,"InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32)",LJUBVCQVNMLSTQ-UHFFFAOYSA-N,C22H30N6O3S2,490.1821,DTXSID30197336,DTXSID30197336,Compound_958,Spectra_958
959,268203936,CAS_RN: 268203-93-6,Udenafil,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C)OCCC)C,"InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)",IYFNEFQTYQPVOC-UHFFFAOYSA-N,C25H36N6O4S,516.2519,-,-,Compound_959,Spectra_959
960,224785904,CAS_RN: 224785-90-4,Vardenafil,CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C,"InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)",SECKRCOLJRRGGV-UHFFFAOYSA-N,C23H32N6O4S,488.2206,DTXSID3048318,DTXSID3048318,Compound_960,Spectra_960
961,146485,CAS_RN: 146-48-5,Yohimbine,COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1",BLGXFZZNTVWLAY-SCYLSFHTSA-N,C21H26N2O3,354.1943,DTXSID9040130,DTXSID9040130,Compound_961,Spectra_961
962,NULL,CAS_RN: NULL,Chlorogenic acid,C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",CWVRJTMFETXNAD-JUHZACGLSA-N,C16H18O9,354.0951,-,-,Compound_962,Spectra_962
963,53065,CAS_RN: 53-06-5,Cortisone,CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",MFYSYFVPBJMHGN-ZPOLXVRWSA-N,C21H28O5,360.1937,DTXSID5022857,DTXSID5022857,Compound_963,Spectra_963
964,19408845,CAS_RN: 19408-84-5,Dihydrocapsaicin,CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,"InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)",XJQPQKLURWNAAH-UHFFFAOYSA-N,C18H29NO3,307.2147,DTXSID4041864,DTXSID4041864,Compound_964,Spectra_964
965,512049,CAS_RN: 512-04-9,Diosgenin,OC2C/C1=C/CC5C(C1(C)CC2)CCC6(C4C(OC3(OCC(CC3)C)C4C)CC56)C,"InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1",WQLVFSAGQJTQCK-VKROHFNGSA-N,C27H42O3,414.3134,-,-,Compound_965,Spectra_965
966,520183,CAS_RN: 520-18-3,Kaempferol,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",IYRMWMYZSQPJKC-UHFFFAOYSA-N,C15H10O6,286.0477,DTXSID7020768,DTXSID7020768,Compound_966,Spectra_966
967,111035,CAS_RN: 111-03-5,Monoolein,O=C(OCC(O)CO)CCCCCCC/C=C/CCCCCCCC,"InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-",RZRNAYUHWVFMIP-KTKRTIGZSA-N,C21H40O4,356.2927,DTXSID3042003,DTXSID3042003,Compound_967,Spectra_967
968,520310,CAS_RN: 520-31-0,"5,7,3',4',5'-Pentahydroxyflavone",C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,"InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H",ARSRJFRKVXALTF-UHFFFAOYSA-N,C15H10O7,302.0427,DTXSID60199964,DTXSID60199964,Compound_968,Spectra_968
969,94622,CAS_RN: 94-62-2,Piperine,C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3,"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",MXXWOMGUGJBKIW-YPCIICBESA-N,C17H19NO3,285.1365,DTXSID3021805,DTXSID3021805,Compound_969,Spectra_969
970,92615,CAS_RN: 92-61-5,Scopoletin,COC1=C(C=C2C(=C1)C=CC(=O)O2)O,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",RODXRVNMMDRFIK-UHFFFAOYSA-N,C10H8O4,192.0423,DTXSID0075368,DTXSID0075368,Compound_970,Spectra_970
971,6640240,CAS_RN: 6640-24-0,1-(3-Chlorophenyl)piperazine (m-CPP),C1CN(CCN1)C2=CC(=CC=C2)Cl,"InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2",VHFVKMTVMIZMIK-UHFFFAOYSA-N,C10H13ClN2,196.0767,DTXSID9045138,DTXSID9045138,Compound_971,Spectra_971
972,15532759,CAS_RN: 15532-75-9,1-(3-Trifluoromethylphenyl)piperazine,C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F,"InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2",KKIMDKMETPPURN-UHFFFAOYSA-N,C11H13F3N2,230.1031,DTXSID10165876,DTXSID10165876,Compound_972,Spectra_972
973,2759286,CAS_RN: 2759-28-6,Benzylpiperazine,C1CN(CCN1)CC2=CC=CC=C2,"InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2",IQXXEPZFOOTTBA-UHFFFAOYSA-N,C11H16N2,176.1313,DTXSID0022197,DTXSID0022197,Compound_973,Spectra_973
974,114248236,CAS_RN: 114248-23-6,"2',2'-Difluorodeoxyuridine",O=C\1NC(=O)N(/C=C/1)C2OC(CO)C(O)C2(F)F,"InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1",FIRDBEQIJQERSE-QPPQHZFASA-N,C9H10F2N2O5,264.0558,DTXSID50891460,DTXSID50891460,Compound_974,Spectra_974
975,2008584,CAS_RN: 2008-58-4,"2,6-Dichlorobenzamide (BAM)",C1=CC(=C(C(=C1)Cl)C(=O)N)Cl,"InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)",JHSPCUHPSIUQRB-UHFFFAOYSA-N,C7H5Cl2NO,188.9748,DTXSID7022170,DTXSID7022170,Compound_975,Spectra_975
976,934327,CAS_RN: 934-32-7,2-Aminobenzimidazole,C1=CC=C2C(=C1)NC(=N2)N,"InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)",JWYUFVNJZUSCSM-UHFFFAOYSA-N,C7H7N3,133.0640,DTXSID1024465,DTXSID1024465,Compound_976,Spectra_976
977,2814202,CAS_RN: 2814-20-2,2-Isopropyl-6-methyl-4-pyrimidinol,CC1=CC(=NC(=N1)C(C)C)O,"InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)",AJPIUNPJBFBUKK-UHFFFAOYSA-N,C8H12N2O,152.0950,DTXSID1027502,DTXSID1027502,Compound_977,Spectra_977
978,1668548,CAS_RN: 1668-54-8,"2-Amino-4-methoxy-6-methyl-1,3,5-triazine",CC1=NC(=NC(=N1)OC)N,"InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)",NXFQWRWXEYTOTK-UHFFFAOYSA-N,C5H8N4O,140.0698,DTXSID4041230,DTXSID4041230,Compound_978,Spectra_978
979,120183,CAS_RN: 120-18-3,2-Naphthalenesulfonic acid,C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O,"InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)",KVBGVZZKJNLNJU-UHFFFAOYSA-N,C10H8O3S,208.0194,DTXSID5044788,DTXSID5044788,Compound_979,Spectra_979
980,NULL,CAS_RN: NULL,4-Dimethylaminoantipyrine,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",RMMXTBMQSGEXHJ-UHFFFAOYSA-N,C13H17N3O,231.1372,DTXSID7020504,DTXSID7020504,Compound_980,Spectra_980
981,1672588,CAS_RN: 1672-58-8,4-Formylaminoantipyrine,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)",WSJBSKRPKADYRQ-UHFFFAOYSA-N,C12H13N3O2,231.1008,DTXSID10168241,DTXSID10168241,Compound_981,Spectra_981
982,99887,CAS_RN: 99-88-7,4-Isopropylaniline,CC(C)C1=CC=C(C=C1)N,"InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3",LRTFPLFDLJYEKT-UHFFFAOYSA-N,C9H13N,135.1048,DTXSID20243932,DTXSID20243932,Compound_982,Spectra_982
983,26172554,CAS_RN: 26172-55-4,5-Chloro-2-methyl-4-isothiazolin-3-one,CN1C(=O)C=C(S1)Cl,"InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3",DHNRXBZYEKSXIM-UHFFFAOYSA-N,C4H4ClNOS,148.9702,DTXSID9034286,DTXSID9034286,Compound_983,Spectra_983
984,1004031,CAS_RN: 1004-03-1,5-Fluorouracil,C1=C(C(=O)NC(=O)N1)F,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",GHASVSINZRGABV-UHFFFAOYSA-N,C4H3FN2O2,130.0179,DTXSID2020634,DTXSID2020634,Compound_984,Spectra_984
985,136856,CAS_RN: 136-85-6,5-Methylbenzotriazole,CC1=CC2=C(C=C1)NN=N2,"InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",LRUDIIUSNGCQKF-UHFFFAOYSA-N,C7H7N3,133.0640,DTXSID1038743,DTXSID1038743,Compound_985,Spectra_985
986,77337769,CAS_RN: 77337-76-9,Acamprosate,CC(=O)NCCCS(=O)(=O)O,"InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)",AFCGFAGUEYAMAO-UHFFFAOYSA-N,C5H11NO4S,181.0409,DTXSID3044259,DTXSID3044259,Compound_986,Spectra_986
987,519653,CAS_RN: 519-65-3,Dioxypyramidon,O=C(N(C)C)C(=O)N(N(C(=O)C)C)c1ccccc1,"InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3",IRTZMJWVZQYURE-UHFFFAOYSA-N,C13H17N3O3,263.1270,DTXSID00199862,DTXSID00199862,Compound_987,Spectra_987
988,71675859,CAS_RN: 71675-85-9,Amisulpride,CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC,"InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",NTJOBXMMWNYJFB-UHFFFAOYSA-N,C17H27N3O4S,369.1722,DTXSID5042613,DTXSID5042613,Compound_988,Spectra_988
989,33089611,CAS_RN: 33089-61-1,Amitraz,CC1=CC(=C(C=C1)/N=C/N(/C=N/C2=C(C=C(C=C2)C)C)C)C,"InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/b20-12+,21-13+",QXAITBQSYVNQDR-ZIOPAAQOSA-N,C19H23N3,293.1892,DTXSID5023871,DTXSID5023871,Compound_989,Spectra_989
990,22839470,CAS_RN: 22839-47-0,Aspartame,COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N,"InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1",IAOZJIPTCAWIRG-QWRGUYRKSA-N,C14H18N2O5,294.1216,DTXSID0020107,DTXSID0020107,Compound_990,Spectra_990
991,56392144,CAS_RN: 56392-14-4,Atenolol acid,O=C(O)Cc1ccc(OCC(O)CNC(C)C)cc1,"InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)",PUQIRTNPJRFRCZ-UHFFFAOYSA-N,C14H21NO4,267.1471,DTXSID70881080,DTXSID70881080,Compound_991,Spectra_991
992,81346716,CAS_RN: 81346-71-6,2-[4-(3-Amino-2-hydroxypropoxy)phenyl]acetamide,c1cc(ccc1CC(=O)N)OCC(CN)O,"InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)",UWMXVJVTKRSOPW-UHFFFAOYSA-N,C11H16N2O3,224.1161,DTXSID10557479,DTXSID10557479,Compound_992,Spectra_992
993,83015263,CAS_RN: 83015-26-3,Atomoxetine,CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1",VHGCDTVCOLNTBX-QGZVFWFLSA-N,C17H21NO,255.1623,DTXSID9044297,DTXSID9044297,Compound_993,Spectra_993
994,134523005,CAS_RN: 134523-00-5,Atorvastatin,O=C(O)CC(O)CC(O)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=O)Nc4ccccc4)C(C)C,"InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1",XUKUURHRXDUEBC-KAYWLYCHSA-N,C33H35FN2O5,558.2530,DTXSID8029868,DTXSID8029868,Compound_994,Spectra_994
995,19988240,CAS_RN: 19988-24-0,Desethylhydroxyatrazine,O=C\1/N=C(/N)NC(=N/1)/NC(C)C,"InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)",GCKLGRUZDXSATG-UHFFFAOYSA-N,C6H11N5O,169.0964,DTXSID80173802,DTXSID80173802,Compound_995,Spectra_995
996,2163680,CAS_RN: 2163-68-0,2-Hydroxyatrazine,O=C\1/N=C(/NCC)NC(=N/1)/NC(C)C,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,C8H15N5O,197.1277,DTXSID6037807,DTXSID6037807,Compound_996,Spectra_996
997,NULL,CAS_RN: NULL,Azoxystrobin acid,CO/C=C(\c1ccccc1Oc1cc(ncn1)Oc1ccccc1C#N)/C(=O)O,"InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+",IKCXDZCEWZARFL-FOWTUZBSSA-N,C21H15N3O5,389.1012,-,-,Compound_997,Spectra_997
998,2634335,CAS_RN: 2634-33-5,"1,2-Benzisothiazolin-3-one",C1=CC=C2C(=C1)C(=O)NS2,"InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)",DMSMPAJRVJJAGA-UHFFFAOYSA-N,C7H5NOS,151.0092,DTXSID5032523,DTXSID5032523,Compound_998,Spectra_998
999,95169,CAS_RN: 95-16-9,Benzothiazole,C1=CC=C2C(=C1)N=CS2,InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,IOJUPLGTWVMSFF-UHFFFAOYSA-N,C7H5NS,135.0143,DTXSID7024586,DTXSID7024586,Compound_999,Spectra_999
1000,95147,CAS_RN: 95-14-7,Benzotriazole,C1=CC=C2C(=C1)NN=N2,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,C6H5N3,119.0483,DTXSID6020147,DTXSID6020147,Compound_1000,Spectra_1000
1001,519095,CAS_RN: 519-09-5,Benzoylecgonine,CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O,"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1",GVGYEFKIHJTNQZ-RFQIPJPRSA-N,C16H19NO4,289.1314,DTXSID7046758,DTXSID7046758,Compound_1001,Spectra_1001
1002,90357065,CAS_RN: 90357-06-5,Bicalutamide,CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O,"InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)",LKJPYSCBVHEWIU-UHFFFAOYSA-N,C18H14F4N2O4S,430.0610,DTXSID2022678,DTXSID2022678,Compound_1002,Spectra_1002
1003,NULL,CAS_RN: NULL,Boscalid,C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl,"InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)",WYEMLYFITZORAB-UHFFFAOYSA-N,C18H12Cl2N2O,342.0327,DTXSID6034392,DTXSID6034392,Compound_1003,Spectra_1003
1004,139481597,CAS_RN: 139481-59-7,Candesartan,CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5)C(=O)O,"InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)",HTQMVQVXFRQIKW-UHFFFAOYSA-N,C24H20N6O3,440.1597,DTXSID0022725,DTXSID0022725,Compound_1004,Spectra_1004
1005,6064682,CAS_RN: 6064-68-2,"10,11-Dihydro-10,11-dihydroxycarbamazepine",C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O,"InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)",PRGQOPPDPVELEG-UHFFFAOYSA-N,C15H14N2O3,270.1004,-,-,Compound_1005,Spectra_1005
1006,36507309,CAS_RN: 36507-30-9,"Carbamazepine 10,11-epoxide",C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,"InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)",ZRWWEEVEIOGMMT-UHFFFAOYSA-N,C15H12N2O2,252.0899,-,-,Compound_1006,Spectra_1006
1007,83881510,CAS_RN: 83881-51-0,Cetirizine,C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)",ZKLPARSLTMPFCP-UHFFFAOYSA-N,C21H25ClN2O3,388.1554,DTXSID4022787,DTXSID4022787,Compound_1007,Spectra_1007
1008,82009345,CAS_RN: 82009-34-5,Cilastatin,CC1(CC1C(=O)N/C(=C/CCCCSCC(C(=O)O)N)/C(=O)O)C,"InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1",DHSUYTOATWAVLW-WFVMDLQDSA-N,C16H26N2O5S,358.1562,DTXSID8048238,DTXSID8048238,Compound_1008,Spectra_1008
1009,85721331,CAS_RN: 85721-33-1,Ciprofloxacin,C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O,"InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)",MYSWGUAQZAJSOK-UHFFFAOYSA-N,C17H18FN3O3,331.1332,DTXSID8022824,DTXSID8022824,Compound_1009,Spectra_1009
1010,NULL,CAS_RN: NULL,Citalopram,CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3",WSEQXVZVJXJVFP-UHFFFAOYSA-N,C20H21FN2O,324.1638,DTXSID8022826,DTXSID8022826,Compound_1010,Spectra_1010
1011,81103119,CAS_RN: 81103-11-9,Clarithromycin,CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",AGOYDEPGAOXOCK-KCBOHYOISA-N,C38H69NO13,747.4769,DTXSID3022829,DTXSID3022829,Compound_1011,Spectra_1011
1012,38083179,CAS_RN: 38083-17-9,Climbazole,CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl,"InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3",OWEGWHBOCFMBLP-UHFFFAOYSA-N,C15H17ClN2O2,292.0979,DTXSID6046555,DTXSID6046555,Compound_1012,Spectra_1012
1013,18323449,CAS_RN: 18323-44-9,Clindamycin,CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1",KDLRVYVGXIQJDK-NOWPCOIGSA-N,C18H33ClN2O5S,424.1799,-,-,Compound_1013,Spectra_1013
1014,144457283,CAS_RN: 144457-28-3,Clopidogrel carboxylic acid,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,"InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)/t14-/m0/s1",DCASRSISIKYPDD-AWEZNQCLSA-N,C15H14ClNO2S,307.0434,DTXSID10891466,DTXSID10891466,Compound_1014,Spectra_1014
1015,210880925,CAS_RN: 210880-92-5,Clothianidin,CN/C(=N\[N+](=O)[O-])/NCC1=CN=C(S1)Cl,"InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)",PGOOBECODWQEAB-UHFFFAOYSA-N,C6H8ClN5O2S,249.0087,DTXSID2034465,DTXSID2034465,Compound_1015,Spectra_1015
1016,50362,CAS_RN: 50-36-2,Cocaine,CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1",ZPUCINDJVBIVPJ-LJISPDSOSA-N,C17H21NO4,303.1471,DTXSID2038443,DTXSID2038443,Compound_1016,Spectra_1016
1017,21725462,CAS_RN: 21725-46-2,Cyanazine,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)",MZZBPDKVEFVLFF-UHFFFAOYSA-N,C9H13ClN6,240.0890,DTXSID1023990,DTXSID1023990,Compound_1017,Spectra_1017
1018,50180,CAS_RN: 50-18-0,Cyclophosphamide,C1CNP(=O)(OC1)N(CCCl)CCCl,"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)",CMSMOCZEIVJLDB-UHFFFAOYSA-N,C7H15Cl2N2O2P,260.0248,DTXSID5020364,DTXSID5020364,Compound_1018,Spectra_1018
1019,34245142,CAS_RN: 34245-14-2,"2-(3,4-Dimethoxyphenyl)-5-methylamino-2-isopropylvaleronitrile",CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC,"InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3",WLOBUUJURNEQCL-UHFFFAOYSA-N,C17H26N2O2,290.1994,-,-,Compound_1019,Spectra_1019
1020,6190654,CAS_RN: 6190-65-4,Desethylatrazine,CC(C)NC1=NC(=NC(=N1)N)Cl,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,C6H10ClN5,187.0625,DTXSID5037494,DTXSID5037494,Compound_1020,Spectra_1020
1021,1007289,CAS_RN: 1007-28-9,Desisopropylatrazine,CCNC1=NC(=NC(=N1)N)Cl,"InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)",IVENSCMCQBJAKW-UHFFFAOYSA-N,C5H8ClN5,173.0468,DTXSID0037495,DTXSID0037495,Compound_1021,Spectra_1021
1022,50022,CAS_RN: 50-02-2,Dexamethasone,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",UREBDLICKHMUKA-CXSFZGCWSA-N,C22H29FO5,392.1999,DTXSID3020384,DTXSID3020384,Compound_1022,Spectra_1022
1023,117964,CAS_RN: 117-96-4,Diatrizoic acid,CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I,"InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)",YVPYQUNUQOZFHG-UHFFFAOYSA-N,C11H9I3N2O4,613.7697,DTXSID0044521,DTXSID0044521,Compound_1023,Spectra_1023
1024,333415,CAS_RN: 333-41-5,Diazinon,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",FHIVAFMUCKRCQO-UHFFFAOYSA-N,C12H21N2O3PS,304.1010,DTXSID9020407,DTXSID9020407,Compound_1024,Spectra_1024
1025,962583,CAS_RN: 962-58-3,Diazoxon,CCOP(=O)(OCC)OC1=NC(=NC(=C1)C)C(C)C,"InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",VBLJFQYCTRKKKF-UHFFFAOYSA-N,C12H21N2O4P,288.1239,DTXSID5037523,DTXSID5037523,Compound_1025,Spectra_1025
1026,119446683,CAS_RN: 119446-68-3,Difenoconazole,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl,"InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3",BQYJATMQXGBDHF-UHFFFAOYSA-N,C19H17Cl2N3O3,405.0647,DTXSID4032372,DTXSID4032372,Compound_1026,Spectra_1026
1027,111966,CAS_RN: 111-96-6,Diglyme,COCCOCCOC,"InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3",SBZXBUIDTXKZTM-UHFFFAOYSA-N,C6H14O3,134.0943,DTXSID1024621,DTXSID1024621,Compound_1027,Spectra_1027
1028,4710172,CAS_RN: 4710-17-2,"N,N-Dimethyl-N'-phenylsulfamide",CN(C)S(=O)(=O)NC1=CC=CC=C1,"InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3",QCDQDISRALTLNQ-UHFFFAOYSA-N,C8H12N2O2S,200.0619,DTXSID60197041,DTXSID60197041,Compound_1028,Spectra_1028
1029,141626360,CAS_RN: 141626-36-0,Dronedarone,CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC,"InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3",ZQTNQVWKHCQYLQ-UHFFFAOYSA-N,C31H44N2O5S,556.2971,DTXSID3048653,DTXSID3048653,Compound_1029,Spectra_1029
1030,106293554,CAS_RN: 106293-55-4,"2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine (EDDP)",C/C=C\1/C(CC(N1C)C)(c2ccccc2)c3ccccc3,"InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4-",AJRJPORIQGYFMT-PVOVUMCXSA-N,C20H23N,277.1830,-,-,Compound_1030,Spectra_1030
1031,133040014,CAS_RN: 133040-01-4,Eprosartan,CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O,"InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+",OROAFUQRIXKEMV-LDADJPATSA-N,C23H24N2O4S,424.1457,DTXSID0022989,DTXSID0022989,Compound_1031,Spectra_1031
1032,74555,CAS_RN: 74-55-5,Ethambutol,CCC(CO)NCCNC(CC)CO,"InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3",AEUTYOVWOVBAKS-UHFFFAOYSA-N,C10H24N2O2,204.1838,-,-,Compound_1032,Spectra_1032
1033,26244337,CAS_RN: 26244-33-7,Ethofumesate 2-keto,CC1(C2=C(C=CC(=C2)OS(=O)(=O)C)OC1=O)C,"InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3",CXWYCAYNZXSHTF-UHFFFAOYSA-N,C11H12O5S,256.0405,DTXSID90343594,DTXSID90343594,Compound_1033,Spectra_1033
1034,107868304,CAS_RN: 107868-30-4,Exemestane,CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C,"InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1",BFYIZQONLCFLEV-DAELLWKTSA-N,C20H24O2,296.1776,DTXSID5023037,DTXSID5023037,Compound_1034,Spectra_1034
1035,49562289,CAS_RN: 49562-28-9,Fenofibrate,CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3",YMTINGFKWWXKFG-UHFFFAOYSA-N,C20H21ClO4,360.1128,DTXSID2029874,DTXSID2029874,Compound_1035,Spectra_1035
1036,42017890,CAS_RN: 42017-89-0,Fenofibric acid,CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)",MQOBSOSZFYZQOK-UHFFFAOYSA-N,C17H15ClO4,318.0659,DTXSID8041030,DTXSID8041030,Compound_1036,Spectra_1036
1037,72490018,CAS_RN: 72490-01-8,Fenoxycarb,CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2,"InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)",HJUFTIJOISQSKQ-UHFFFAOYSA-N,C17H19NO4,301.1314,DTXSID7032393,DTXSID7032393,Compound_1037,Spectra_1037
1038,67306007,CAS_RN: 67306-00-7,Fenpropidin,CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2,"InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3",MGNFYQILYYYUBS-UHFFFAOYSA-N,C19H31N,273.2457,DTXSID9058157,DTXSID9058157,Compound_1038,Spectra_1038
1039,120067836,CAS_RN: 120067-83-6,Fipronil sulfide,C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F,"InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2",FQXWEKADCSXYOC-UHFFFAOYSA-N,C12H4Cl2F6N4S,419.9438,DTXSID50869644,DTXSID50869644,Compound_1039,Spectra_1039
1040,120067836,CAS_RN: 120067-83-6,Flonicamid,C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N,"InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)",RLQJEEJISHYWON-UHFFFAOYSA-N,C9H6F3N3O,229.0463,DTXSID8034611,DTXSID8034611,Compound_1040,Spectra_1040
1041,947601878,CAS_RN: 947601-87-8,Flufenacet ESA,CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O,"InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)",SZCMHDLOUVZYST-UHFFFAOYSA-N,C11H14FNO4S,275.0628,-,-,Compound_1041,Spectra_1041
1042,201668317,CAS_RN: 201668-31-7,Flufenacet OXA,CC(C)N(C1=CC=C(C=C1)F)C(=O)C(=O)O,"InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)",FFKNXXCOXIZLJD-UHFFFAOYSA-N,C11H12FNO3,225.0801,DTXSID2037552,DTXSID2037552,Compound_1042,Spectra_1042
1043,2327028,CAS_RN: 2327-02-8,"3,4-Dichlorophenylurea",C1=CC(=C(C=C1NC(=O)N)Cl)Cl,"InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)",CYESCLHCWJKRKM-UHFFFAOYSA-N,C7H6Cl2N2O,203.9857,DTXSID2041468,DTXSID2041468,Compound_1043,Spectra_1043
1044,3567622,CAS_RN: 3567-62-2,Monomethyldiuron (DCPMU),CNC(=O)NC1=CC(=C(C=C1)Cl)Cl,"InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)",IDQHRQQSSQDLTR-UHFFFAOYSA-N,C8H8Cl2N2O,218.0014,DTXSID3042180,DTXSID3042180,Compound_1044,Spectra_1044
1045,173159574,CAS_RN: 173159-57-4,Foramsulfuron,CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,"InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)",PXDNXJSDGQBLKS-UHFFFAOYSA-N,C17H20N6O7S,452.1114,DTXSID7034753,DTXSID7034753,Compound_1045,Spectra_1045
1046,256393370,CAS_RN: 256393-37-0,Galaxolidone,CC1COC(=O)C2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C,"InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3",PGMHPYRIXBRRQD-UHFFFAOYSA-N,C18H24O2,272.1776,-,-,Compound_1046,Spectra_1046
1047,95058814,CAS_RN: 95058-81-4,Gemcitabine,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F,"InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1",SDUQYLNIPVEERB-QPPQHZFASA-N,C9H11F2N3O4,263.0718,DTXSID3040487,DTXSID3040487,Compound_1047,Spectra_1047
1048,6339191,CAS_RN: 6339-19-1,5-Amino-4-chloro-3(2H)-pyridazinone,C1=NNC(=O)C(=C1N)Cl,"InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)",FEWPCPCEGBPTAL-UHFFFAOYSA-N,C4H4ClN3O,145.0043,DTXSID50212792,DTXSID50212792,Compound_1048,Spectra_1048
1049,17254807,CAS_RN: 17254-80-7,5-Amino-4-chloro-2-methylpyridazin-3-one,CN1C(=O)C(=C(C=N1)N)Cl,"InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3",XNSGCNYTNLWRKM-UHFFFAOYSA-N,C5H6ClN3O,159.0199,DTXSID80891453,DTXSID80891453,Compound_1049,Spectra_1049
1050,2921882,CAS_RN: 2921-88-2,Chlorpyrifos,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",SBPBAQFWLVIOKP-UHFFFAOYSA-N,C9H11Cl3NO3PS,348.9263,DTXSID4020458,DTXSID4020458,Compound_1050,Spectra_1050
1051,5598130,CAS_RN: 5598-13-0,Chlorpyrifos-methyl,COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,"InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3",HRBKVYFZANMGRE-UHFFFAOYSA-N,C7H7Cl3NO3PS,320.8950,DTXSID6032352,DTXSID6032352,Compound_1051,Spectra_1051
1052,3778732,CAS_RN: 3778-73-2,Ifosfamide,C1CN(P(=O)(OC1)NCCCl)CCCl,"InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)",HOMGKSMUEGBAAB-UHFFFAOYSA-N,C7H15Cl2N2O2P,260.0248,DTXSID7020760,DTXSID7020760,Compound_1052,Spectra_1052
1053,114311329,CAS_RN: 114311-32-9,Imazamox,CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C,"InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)",NUPJIGQFXCQJBK-UHFFFAOYSA-N,C15H19N3O4,305.1376,DTXSID3034664,DTXSID3034664,Compound_1053,Spectra_1053
1054,120868668,CAS_RN: 120868-66-8,Imidacloprid-UREA,C1CN(C(=O)N1)CC2=CN=C(C=C2)Cl,"InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)",ADWTYURAFSWNSU-UHFFFAOYSA-N,C9H10ClN3O,211.0512,DTXSID1037563,DTXSID1037563,Compound_1054,Spectra_1054
1055,73334073,CAS_RN: 73334-07-3,Iopromide,CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I,"InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)",DGAIEPBNLOQYER-UHFFFAOYSA-N,C18H24I3N3O8,790.8698,DTXSID0023163,DTXSID0023163,Compound_1055,Spectra_1055
1056,55406536,CAS_RN: 55406-53-6,Iodocarb (IPBC),CCCCNC(=O)OCC#CI,"InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)",WYVVKGNFXHOCQV-UHFFFAOYSA-N,C8H12INO2,280.9913,DTXSID0028038,DTXSID0028038,Compound_1056,Spectra_1056
1057,140923177,CAS_RN: 140923-17-7,Iprovalicarb,CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C,"InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m1/s1",NWUWYYSKZYIQAE-BZSJEYESSA-N,C18H28N2O3,320.2100,-,-,Compound_1057,Spectra_1057
1058,138402116,CAS_RN: 138402-11-6,Irbesartan,CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5,"InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)",YOSHYTLCDANDAN-UHFFFAOYSA-N,C25H28N6O,428.2325,DTXSID0023169,DTXSID0023169,Compound_1058,Spectra_1058
1059,30125656,CAS_RN: 30125-65-6,Irgarol-descyclopropyl,CC(C)(C)NC1=NC(=NC(=N1)N)SC,"InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)",MWWBDLRPMWTLRX-UHFFFAOYSA-N,C8H15N5S,213.1048,DTXSID10891446,DTXSID10891446,Compound_1059,Spectra_1059
1060,56046174,CAS_RN: 56046-17-4,Didemethylisoproturon,CC(C)C1=CC=C(C=C1)NC(=O)N,"InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)",ABBKOIZWGCVCKE-UHFFFAOYSA-N,C10H14N2O,178.1106,DTXSID10204592,DTXSID10204592,Compound_1060,Spectra_1060
1061,34123574,CAS_RN: 34123-57-4,Monodesmethylisoproturon,CC(C)C1=CC=C(C=C1)NC(=O)NC,"InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)",DOULWWSSZVEPIN-UHFFFAOYSA-N,C11H16N2O,192.1263,DTXSID90891449,DTXSID90891449,Compound_1061,Spectra_1061
1062,6740881,CAS_RN: 6740-88-1,Ketamine,CNC1(CCCCC1=O)C2=CC=CC=C2Cl,"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3",YQEZLKZALYSWHR-UHFFFAOYSA-N,C13H16ClNO,237.0920,DTXSID8023187,DTXSID8023187,Compound_1062,Spectra_1062
1063,2164081,CAS_RN: 2164-08-1,Lenacil,C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O,"InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)",ZTMKADLOSYKWCA-UHFFFAOYSA-N,C13H18N2O2,234.1368,DTXSID9042093,DTXSID9042093,Compound_1063,Spectra_1063
1064,14769734,CAS_RN: 14769-73-4,Levamisole,C1CSC2=NC(CN21)C3=CC=CC=C3,"InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1",HLFSDGLLUJUHTE-SNVBAGLBSA-N,C11H12N2S,204.0721,DTXSID4023206,DTXSID4023206,Compound_1064,Spectra_1064
1065,61687,CAS_RN: 61-68-7,Mefenamic acid,CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C,"InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)",HYYBABOKPJLUIN-UHFFFAOYSA-N,C15H15NO2,241.1103,DTXSID5023243,DTXSID5023243,Compound_1065,Spectra_1065
1066,1189805466,CAS_RN: 1189805-46-6,Mephedrone,CC1=CC=C(C=C1)C(=O)C(C)NC,"InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3",YELGFTGWJGBAQU-UHFFFAOYSA-N,C11H15NO,177.1154,DTXSID20891437,DTXSID20891437,Compound_1066,Spectra_1066
1067,36993949,CAS_RN: 36993-94-9,Desamino metamitron,CC1=NC(=O)C(=NN1)C2=CC=CC=C2,"InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)",OUSYWCQYMPDAEO-UHFFFAOYSA-N,C10H9N3O,187.0746,DTXSID30190483,DTXSID30190483,Compound_1067,Spectra_1067
1068,297881,CAS_RN: 297-88-1,Methadone,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",USSIQXCVUWKGNF-UHFFFAOYSA-N,C21H27NO,309.2093,-,-,Compound_1068,Spectra_1068
1069,2635101,CAS_RN: 2635-10-1,Methiocarb sulfoxide,CC1=CC(=CC(=C1S(=O)C)C)OC(=O)NC,"InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)",FNCMBMZOZQAWJA-UHFFFAOYSA-N,C11H15NO3S,241.0773,DTXSID8042139,DTXSID8042139,Compound_1069,Spectra_1069
1070,16752775,CAS_RN: 16752-77-5,Methomyl,C/C(=N\OC(=O)NC)/SC,"InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)",UHXUZOCRWCRNSJ-UHFFFAOYSA-N,C5H10N2O2S,162.0463,-,-,Compound_1070,Spectra_1070
1071,161050584,CAS_RN: 161050-58-4,Methoxyfenozide,CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,"InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)",QCAWEPFNJXQPAN-UHFFFAOYSA-N,C22H28N2O3,368.2100,DTXSID3032628,DTXSID3032628,Compound_1071,Spectra_1071
1072,57683713,CAS_RN: 57683-71-3,Methyl 2-(aminosulfonyl)benzoate,COC(=O)C1=CC=CC=C1S(=O)(=O)N,"InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)",VSOOBQALJVLTBH-UHFFFAOYSA-N,C8H9NO4S,215.0252,DTXSID9074062,DTXSID9074062,Compound_1072,Spectra_1072
1073,83432,CAS_RN: 83-43-2,Methylprednisolone,CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O,"InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1",VHRSUDSXCMQTMA-PJHHCJLFSA-N,C22H30O5,374.2093,DTXSID7023300,DTXSID7023300,Compound_1073,Spectra_1073
1074,NULL,CAS_RN: NULL,Metazachlor OXA,CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)C(=O)O,"InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)",PHMHHVKFXZNTKU-UHFFFAOYSA-N,C14H15N3O3,273.1113,-,-,Compound_1074,Spectra_1074
1075,NULL,CAS_RN: NULL,Dimethachlor ESA,CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CS(=O)(=O)O,"InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)",RVSCDWJKJDBFRS-UHFFFAOYSA-N,C13H19NO5S,301.0984,-,-,Compound_1075,Spectra_1075
1076,1086384497,CAS_RN: 1086384-49-7,Dimethachlor OXA,CC1=C(C(=CC=C1)C)N(CCOC)C(=O)C(=O)O,"InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)",MHGMSAFPNAKIRZ-UHFFFAOYSA-N,C13H17NO4,251.1158,-,-,Compound_1076,Spectra_1076
1077,205939588,CAS_RN: 205939-58-8,Dimethenamid ESA,CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C,"InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)",YMYKMSAZEZQEER-UHFFFAOYSA-N,C12H19NO5S2,321.0705,-,-,Compound_1077,Spectra_1077
1078,380412599,CAS_RN: 380412-59-9,Dimethenamide OXA,CC1=CSC(=C1N(C(C)COC)C(=O)C(=O)O)C,"InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)",HOYCASTVMCEOTP-UHFFFAOYSA-N,C12H17NO4S,271.0878,DTXSID4037530,DTXSID4037530,Compound_1078,Spectra_1078
1079,364625,CAS_RN: 364-62-5,Metoclopramide,CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl,"InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)",TTWJBBZEZQICBI-UHFFFAOYSA-N,C14H22ClN3O2,299.1401,DTXSID6045169,DTXSID6045169,Compound_1079,Spectra_1079
1080,120375146,CAS_RN: 120375-14-6,Metolachlor morpholinone,CCC1=CC=CC(=C1N2C(COCC2=O)C)C,"InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3",DVBDYPDVNRJKNJ-UHFFFAOYSA-N,C14H19NO2,233.1416,-,-,Compound_1080,Spectra_1080
1081,171118095,CAS_RN: 171118-09-5,Metolachlor ESA,CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C,"InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)",CIGKZVUEZXGYSV-UHFFFAOYSA-N,C15H23NO5S,329.1297,DTXSID1037567,DTXSID1037567,Compound_1081,Spectra_1081
1082,152019733,CAS_RN: 152019-73-3,Metolachlor OXA,CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C,"InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)",LNOOSYCKMKZOJB-UHFFFAOYSA-N,C15H21NO4,279.1471,DTXSID6037568,DTXSID6037568,Compound_1082,Spectra_1082
1083,56507370,CAS_RN: 56507-37-0,Diketo-Metribuzin,CC(C)(C)C1=NNC(=O)N(C1=O)N,"InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)",AHBXXEZLRFCZSF-UHFFFAOYSA-N,C7H12N4O2,184.0960,DTXSID9037616,DTXSID9037616,Compound_1083,Spectra_1083
1084,74223646,CAS_RN: 74223-64-6,Metsulfuron-methyl,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC,"InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)",RSMUVYRMZCOLBH-UHFFFAOYSA-N,C14H15N5O6S,381.0743,DTXSID6023864,DTXSID6023864,Compound_1084,Spectra_1084
1085,443481,CAS_RN: 443-48-1,Metronidazole,CC1=NC=C(N1CCO)[N+](=O)[O-],"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3",VAOCPAMSLUNLGC-UHFFFAOYSA-N,C6H9N3O3,171.0644,DTXSID2020892,DTXSID2020892,Compound_1085,Spectra_1085
1086,101043372,CAS_RN: 101043-37-2,Microcystin-LR,OC(=O)C2NC(=O)C(NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C(C)C(/C=CC(\C)=C\C(C)C(Cc1ccccc1)OC)NC(=O)C(CCCNC(N)=N)NC(=O)C2C)C(O)=O)CC(C)C,"InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37+,38-,40+/m0/s1",ZYZCGGRZINLQBL-JCGNTXOTSA-N,C49H74N10O12,994.5488,DTXSID3031654,DTXSID3031654,Compound_1086,Spectra_1086
1087,71320779,CAS_RN: 71320-77-9,Moclobemide,C1COCCN1CCNC(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)",YHXISWVBGDMDLQ-UHFFFAOYSA-N,C13H17ClN2O2,268.0979,DTXSID9040554,DTXSID9040554,Compound_1087,Spectra_1087
1088,57272,CAS_RN: 57-27-2,Morphine,CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",BQJCRHHNABKAKU-KBQPJGBKSA-N,C17H19NO3,285.1365,DTXSID9023336,DTXSID9023336,Compound_1088,Spectra_1088
1089,88671890,CAS_RN: 88671-89-0,Myclobutanil,CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,"InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3",HZJKXKUJVSEEFU-UHFFFAOYSA-N,C15H17ClN4,288.1142,DTXSID8024315,DTXSID8024315,Compound_1089,Spectra_1089
1090,24280931,CAS_RN: 24280-93-1,Mycophenolic acid,CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O,"InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+",HPNSFSBZBAHARI-RUDMXATFSA-N,C17H20O6,320.1260,DTXSID4041070,DTXSID4041070,Compound_1090,Spectra_1090
1091,33089746,CAS_RN: 33089-74-6,"N-(2,4-Dimethylphenyl)-N'-methylimidoformamide",CC1=CC(=C(C=C1)NC=NC)C,"InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)",JIIOLEGNERQDIP-UHFFFAOYSA-N,C10H14N2,162.1157,DTXSID1037696,DTXSID1037696,Compound_1091,Spectra_1091
1092,149289305,CAS_RN: 149289-30-5,N-Desmethylvenlafaxine,CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,"InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3",MKAFOJAJJMUXLW-UHFFFAOYSA-N,C16H25NO2,263.1885,DTXSID20881050,DTXSID20881050,Compound_1092,Spectra_1092
1093,3415085,CAS_RN: 3415-08-5,"N,N-Didesmethylvenlafaxine",COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O,"InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3",SUQHIQRIIBKNOR-UHFFFAOYSA-N,C15H23NO2,249.1729,-,-,Compound_1093,Spectra_1093
1094,66840719,CAS_RN: 66840-71-9,"N,N-Dimethyl-N'-(4-methylphenyl)sulfamide (DMST)",CC1=CC=C(C=C1)NS(=O)(=O)N(C)C,"InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3",UDCDOJQOXWCCSD-UHFFFAOYSA-N,C9H14N2O2S,214.0776,DTXSID00891450,DTXSID00891450,Compound_1094,Spectra_1094
1095,3984143,CAS_RN: 3984-14-3,"N,N-Dimethylsulfamide",CN(C)S(=O)(=O)N,"InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)",QMHAHUAQAJVBIW-UHFFFAOYSA-N,C2H8N2O2S,124.0306,DTXSID3074735,DTXSID3074735,Compound_1095,Spectra_1095
1096,100903,CAS_RN: 100-90-3,N4-Acetyl sulfamethazine,CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C,"InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)",LJKAKWDUZRJNPJ-UHFFFAOYSA-N,C14H16N4O3S,320.0943,DTXSID50142848,DTXSID50142848,Compound_1096,Spectra_1096
1097,21312107,CAS_RN: 21312-10-7,N4-Acetylsulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C,"InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)",GXPIUNZCALHVBA-UHFFFAOYSA-N,C12H13N3O4S,295.0627,DTXSID8049044,DTXSID8049044,Compound_1097,Spectra_1097
1098,165450179,CAS_RN: 165450-17-9,Neotame,CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC,"InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1",HLIAVLHNDJUHFG-HOTGVXAUSA-N,C20H30N2O5,378.2155,DTXSID50167950,DTXSID50167950,Compound_1098,Spectra_1098
1099,83158,CAS_RN: 83-15-8,4-Acetamidoantipyrine,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C,"InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)",OIAGWXKSCXPNNZ-UHFFFAOYSA-N,C13H15N3O2,245.1164,DTXSID40232106,DTXSID40232106,Compound_1099,Spectra_1099
1100,83078,CAS_RN: 83-07-8,4-Aminoantipyrine,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",RLFWWDJHLFCNIJ-UHFFFAOYSA-N,C11H13N3O,203.1059,DTXSID8048860,DTXSID8048860,Compound_1100,Spectra_1100
1101,111991094,CAS_RN: 111991-09-4,Nicosulfuron,CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,"InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)",RTCOGUMHFFWOJV-UHFFFAOYSA-N,C15H18N6O6S,410.1009,DTXSID6034764,DTXSID6034764,Compound_1101,Spectra_1101
1102,2605790,CAS_RN: 2605-79-0,"N,N-Dimethyldecylamine N-oxide",CCCCCCCCCC[N+](C)(C)[O-],"InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3",ZRKZFNZPJKEWPC-UHFFFAOYSA-N,C12H27NO,201.2093,DTXSID7042190,DTXSID7042190,Compound_1102,Spectra_1102
1103,70458967,CAS_RN: 70458-96-7,Norfloxacin,CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O,"InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)",OGJPXUAPXNRGGI-UHFFFAOYSA-N,C16H18FN3O3,319.1332,DTXSID7037680,DTXSID7037680,Compound_1103,Spectra_1103
1104,196618130,CAS_RN: 196618-13-0,Oseltamivir,CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC,"InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1",VSZGPKBBMSAYNT-RRFJBIMHSA-N,C16H28N2O4,312.2049,DTXSID9044291,DTXSID9044291,Compound_1104,Spectra_1104
1105,102625707,CAS_RN: 102625-70-7,Pantoprazole,COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC,"InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)",IQPSEEYGBUAQFF-UHFFFAOYSA-N,C16H15F2N3O4S,383.0751,DTXSID4023416,DTXSID4023416,Compound_1105,Spectra_1105
1106,60800,CAS_RN: 60-80-0,Phenazone,CC1=CC(=O)N(N1C)C2=CC=CC=C2,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",VEQOALNAAJBPNY-UHFFFAOYSA-N,C11H12N2O,188.0950,DTXSID6021117,DTXSID6021117,Compound_1106,Spectra_1106
1107,125337,CAS_RN: 125-33-7,Primidone,CCC1(C(=O)NCNC1=O)C2=CC=CC=C2,"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)",DQMZLTXERSFNPB-UHFFFAOYSA-N,C12H14N2O2,218.1055,DTXSID7023510,DTXSID7023510,Compound_1107,Spectra_1107
1108,123732854,CAS_RN: 123732-85-4,Propachlor ESA,CC(C)N(C1=CC=CC=C1)C(=O)CS(=O)(=O)O,"InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)",BFSZJLBDHMMCAH-UHFFFAOYSA-N,C11H15NO4S,257.0722,-,-,Compound_1108,Spectra_1108
1109,70628363,CAS_RN: 70628-36-3,Propachlor OXA,CC(C)N(C1=CC=CC=C1)C(=O)C(=O)O,"InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)",HYHJOUPYTUBFIX-UHFFFAOYSA-N,C11H13NO3,207.0895,DTXSID8037592,DTXSID8037592,Compound_1109,Spectra_1109
1110,24579735,CAS_RN: 24579-73-5,Propamocarb,CCCOC(=O)NCCCN(C)C,"InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)",WZZLDXDUQPOXNW-UHFFFAOYSA-N,C9H20N2O2,188.1525,DTXSID1040295,DTXSID1040295,Compound_1110,Spectra_1110
1111,139402,CAS_RN: 139-40-2,Propazine,CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",WJNRPILHGGKWCK-UHFFFAOYSA-N,C9H16ClN5,229.1094,DTXSID3021196,DTXSID3021196,Compound_1111,Spectra_1111
1112,123312890,CAS_RN: 123312-89-0,Pymetrozine,CC1=NNC(=O)N(C1)/N=C/C2=CN=CC=C2,"InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+",QHMTXANCGGJZRX-WUXMJOGZSA-N,C10H11N5O,217.0964,DTXSID2032637,DTXSID2032637,Compound_1112,Spectra_1112
1113,73857202,CAS_RN: 73857-20-2,Ranitidine N-oxide,[O-][N+](=O)\C=C(/NC)NCCSCc1oc(cc1)C[N+]([O-])(C)C,"InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+",DFJVUWAHTQPQCV-MDWZMJQESA-N,C13H22N4O4S,330.1362,-,-,Compound_1113,Spectra_1113
1114,73851704,CAS_RN: 73851-70-4,Ranitidine S-oxide,[O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C,"InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+",SKHXRNHSZTXSLP-UKTHLTGXSA-N,C13H22N4O4S,330.1362,-,-,Compound_1114,Spectra_1114
1115,122931480,CAS_RN: 122931-48-0,Rimsulfuron,CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,"InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)",MEFOUWRMVYJCQC-UHFFFAOYSA-N,C14H17N5O7S2,431.0569,DTXSID1032642,DTXSID1032642,Compound_1115,Spectra_1115
1116,19395416,CAS_RN: 19395-41-6,Ritalinic acid,C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O,"InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)",INGSNVSERUZOAK-UHFFFAOYSA-N,C13H17NO2,219.1259,DTXSID20864888,DTXSID20864888,Compound_1116,Spectra_1116
1117,496925021,CAS_RN: 496925-02-1,2-Hydroxy propoxycarbazone,CC(COC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)O,"InChI=1S/C15H18N4O8S/c1-9(20)8-27-14-16-19(15(23)18(14)2)13(22)17-28(24,25)11-7-5-4-6-10(11)12(21)26-3/h4-7,9,20H,8H2,1-3H3,(H,17,22)",DUXDBOLTMWLLPK-UHFFFAOYSA-N,C15H18N4O8S,414.0845,-,-,Compound_1117,Spectra_1117
1118,2032599,CAS_RN: 2032-59-9,Aminocarb,CC1=C(C=CC(=C1)OC(=O)NC)N(C)C,"InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)",IMIDOCRTMDIQIJ-UHFFFAOYSA-N,C11H16N2O2,208.1212,DTXSID7022172,DTXSID7022172,Compound_1118,Spectra_1118
1119,12771685,CAS_RN: 12771-68-5,Ancymidol,COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O,"InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3",HUTDUHSNJYTCAR-UHFFFAOYSA-N,C15H16N2O2,256.1212,DTXSID2034338,DTXSID2034338,Compound_1119,Spectra_1119
1120,99485764,CAS_RN: 99485-76-4,Cumyluron,CC(C)(C1=CC=CC=C1)NC(=O)NCC2=CC=CC=C2Cl,"InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21)",VYNOULHXXDFBLU-UHFFFAOYSA-N,C17H19ClN2O,302.1186,DTXSID7052862,DTXSID7052862,Compound_1120,Spectra_1120
1121,41483436,CAS_RN: 41483-43-6,Bupirimate,CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C,"InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)",DSKJPMWIHSOYEA-UHFFFAOYSA-N,C13H24N4O3S,316.1569,DTXSID6041688,DTXSID6041688,Compound_1121,Spectra_1121
1122,287714414,CAS_RN: 287714-41-4,Rosuvastatin,CC(C)C1=NC(=NC(=C1/C=C/C(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C,"InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1",BPRHUIZQVSMCRT-VEUZHWNKSA-N,C22H28FN3O6S,481.1683,DTXSID8048492,DTXSID8048492,Compound_1122,Spectra_1122
1123,101205021,CAS_RN: 101205-02-1,Cycloxydim,CCC/C(=N/OCC)/C1C(=O)CC(CC1=O)C1CCCSC1,"InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,17H,3-11H2,1-2H3/b18-14-",GOJRHLKLWMSXMB-JXAWBTAJSA-N,C17H27NO3S,325.1712,-,-,Compound_1123,Spectra_1123
1124,64249010,CAS_RN: 64249-01-0,Anilophos,CC(C)N(C1=CC=C(C=C1)Cl)C(=O)CSP(=S)(OC)OC,"InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3",NXQDBZGWYSEGFL-UHFFFAOYSA-N,C13H19ClNO3PS2,367.0232,DTXSID5058149,DTXSID5058149,Compound_1124,Spectra_1124
1125,NULL,CAS_RN: NULL,Clethodim sulfone,CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC(C)S(=O)(=O)CC)CC1=O)O,"InChI=1S/C17H26ClNO5S/c1-4-14(19-24-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)25(22,23)5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+",GLOKEOJMCXNRJB-KUZBFYBWSA-N,C17H26ClNO5S,391.1220,-,-,Compound_1125,Spectra_1125
1126,99607702,CAS_RN: 99607-70-2,Cloquintocet-mexyl,CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2,"InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3",COYBRKAVBMYYSF-UHFFFAOYSA-N,C18H22ClNO3,335.1288,DTXSID3041794,DTXSID3041794,Compound_1126,Spectra_1126
1127,80214831,CAS_RN: 80214-83-1,Roxithromycin,O=C3OC(CC)C(O)(C)C(O)C(\C(=N\OCOCCOC)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",RXZBMPWDPOLZGW-XMRMVWPWSA-N,C41H76N2O15,836.5246,-,-,Compound_1127,Spectra_1127
1128,2163691,CAS_RN: 2163-69-1,Cycluron,CN(C)C(=O)NC1CCCCCCC1,"InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)",DQZCVNGCTZLGAQ-UHFFFAOYSA-N,C11H22N2O,198.1732,DTXSID8041824,DTXSID8041824,Compound_1128,Spectra_1128
1129,2163691,CAS_RN: 2163-69-1,Sebuthylazine,CCC(C)NC1=NC(=NC(=N1)NCC)Cl,"InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)",BZRUVKZGXNSXMB-UHFFFAOYSA-N,C9H16ClN5,229.1094,DTXSID7058171,DTXSID7058171,Compound_1129,Spectra_1129
1130,26259450,CAS_RN: 26259-45-0,Secbumetone,CCC(C)NC1=NC(=NC(=N1)NCC)OC,"InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)",ZJMZZNVGNSWOOM-UHFFFAOYSA-N,C10H19N5O,225.1590,DTXSID8037594,DTXSID8037594,Compound_1130,Spectra_1130
1131,42609529,CAS_RN: 42609-52-9,Daimuron,CC1=CC=C(C=C1)NC(=O)NC(C)(C)C2=CC=CC=C2,"InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20)",NNYRZQHKCHEXSD-UHFFFAOYSA-N,C17H20N2O,268.1576,DTXSID2058099,DTXSID2058099,Compound_1131,Spectra_1131
1132,1014693,CAS_RN: 1014-69-3,Desmetryn,CC(C)NC1=NC(=NC(=N1)NC)SC,"InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)",HCRWJJJUKUVORR-UHFFFAOYSA-N,C8H15N5S,213.1048,DTXSID6041842,DTXSID6041842,Compound_1132,Spectra_1132
1133,141662,CAS_RN: 141-66-2,Dicrotophos,C/C(=C\C(=O)N(C)C)/OP(=O)(OC)OC,"InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+",VEENJGZXVHKXNB-VOTSOKGWSA-N,C8H16NO5P,237.0766,DTXSID9023914,DTXSID9023914,Compound_1133,Spectra_1133
1134,2941551,CAS_RN: 2941-55-1,Ethiolate,CCN(CC)C(=O)SCC,"InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3",WARIWGPBHKPYON-UHFFFAOYSA-N,C7H15NOS,161.0874,DTXSID6041925,DTXSID6041925,Compound_1134,Spectra_1134
1135,2599113,CAS_RN: 2599-11-3,2-Hydroxysimazine,CCNC1=NC(=O)N=C(N1)NCC,"InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)",YQIXRXMOJFQVBV-UHFFFAOYSA-N,C7H13N5O,183.1120,DTXSID6062547,DTXSID6062547,Compound_1135,Spectra_1135
1136,790712606,CAS_RN: 790712-60-6,Sitagliptin,C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N,"InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1",MFFMDFFZMYYVKS-SECBINFHSA-N,C16H15F6N5O,407.1181,-,-,Compound_1136,Spectra_1136
1137,3930209,CAS_RN: 3930-20-9,Sotalol,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O,"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3",ZBMZVLHSJCTVON-UHFFFAOYSA-N,C12H20N2O3S,272.1195,DTXSID0023589,DTXSID0023589,Compound_1137,Spectra_1137
1138,119471,CAS_RN: 119-47-1,"2,2'-Methylenebis(4-methyl-6-tert-butylphenol)",CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O,"InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3",KGRVJHAUYBGFFP-UHFFFAOYSA-N,C23H32O2,340.2402,DTXSID4020870,DTXSID4020870,Compound_1138,Spectra_1138
1139,68359,CAS_RN: 68-35-9,Sulfadiazine,C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",SEEPANYCNGTZFQ-UHFFFAOYSA-N,C10H10N4O2S,250.0524,DTXSID7044130,DTXSID7044130,Compound_1139,Spectra_1139
1140,122112,CAS_RN: 122-11-2,Sulfadimethoxine,COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC,"InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)",ZZORFUFYDOWNEF-UHFFFAOYSA-N,C12H14N4O4S,310.0736,DTXSID1023607,DTXSID1023607,Compound_1140,Spectra_1140
1141,57681,CAS_RN: 57-68-1,Sulfamethazine,CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C,"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",ASWVTGNCAZCNNR-UHFFFAOYSA-N,C12H14N4O2S,278.0837,DTXSID6021290,DTXSID6021290,Compound_1141,Spectra_1141
1142,121573,CAS_RN: 121-57-3,Sulfanilic acid,C1=CC(=CC=C1N)S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",HVBSAKJJOYLTQU-UHFFFAOYSA-N,C6H7NO3S,173.0147,DTXSID6024464,DTXSID6024464,Compound_1142,Spectra_1142
1143,144832,CAS_RN: 144-83-2,Sulfapyridine,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",GECHUMIMRBOMGK-UHFFFAOYSA-N,C11H11N3O2S,249.0572,DTXSID3026067,DTXSID3026067,Compound_1143,Spectra_1143
1144,126833178,CAS_RN: 126833-17-8,Fenhexamid,CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,"InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)",VDLGAVXLJYLFDH-UHFFFAOYSA-N,C14H17Cl2NO2,301.0636,DTXSID3032549,DTXSID3032549,Compound_1144,Spectra_1144
1145,69806504,CAS_RN: 69806-50-4,Fluazifop-butyl,CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,"InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3",VAIZTNZGPYBOGF-UHFFFAOYSA-N,C19H20F3NO4,383.1344,DTXSID3034612,DTXSID3034612,Compound_1145,Spectra_1145
1146,79983714,CAS_RN: 79983-71-4,Hexaconazole,CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O,"InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3",STMIIPIFODONDC-UHFFFAOYSA-N,C14H17Cl2N3O,313.0749,DTXSID4034653,DTXSID4034653,Compound_1146,Spectra_1146
1147,133408501,CAS_RN: 133408-50-1,(E)-Metominostrobin,CN=C(/C(=N/OC)/c1ccccc1Oc1ccccc1)O,"InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+",HIIRDDUVRXCDBN-OBGWFSINSA-N,C16H16N2O3,284.1161,DTXSID1057959,DTXSID1057959,Compound_1147,Spectra_1147
1148,183675823,CAS_RN: 183675-82-3,Penthiopyrad,CC(C)CC(C)C1=C(C=CS1)NC(=O)C2=CN(N=C2C(F)(F)F)C,"InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)",PFFIDZXUXFLSSR-UHFFFAOYSA-N,C16H20F3N3OS,359.1279,DTXSID6058005,DTXSID6058005,Compound_1148,Spectra_1148
1149,72140,CAS_RN: 72-14-0,Sulfathiazole,C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",JNMRHUJNCSQMMB-UHFFFAOYSA-N,C9H9N3O2S2,255.0136,DTXSID8026068,DTXSID8026068,Compound_1149,Spectra_1149
1150,112410238,CAS_RN: 112410-23-8,Tebufenozide,CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,"InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)",QYPNKSZPJQQLRK-UHFFFAOYSA-N,C22H28N2O2,352.2151,DTXSID4034948,DTXSID4034948,Compound_1150,Spectra_1150
1151,144701484,CAS_RN: 144701-48-4,Telmisartan,CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=NC6=CC=CC=C6N5C)C,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",RMMXLENWKUUMAY-UHFFFAOYSA-N,C33H30N4O2,514.2369,DTXSID8023636,DTXSID8023636,Compound_1151,Spectra_1151
1152,66753079,CAS_RN: 66753-07-9,Hydroxyterbuthylazine,CCNC1=NC(=O)N=C(N1)NC(C)(C)C,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,C9H17N5O,211.1433,DTXSID20216888,DTXSID20216888,Compound_1152,Spectra_1152
1153,66753079,CAS_RN: 66753-07-9,Terbuthylazine-desethyl-2-hydroxy,CC(C)(C)NC1=NC(=O)N=C(N1)N,"InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)",NUISVCFZNCYUIM-UHFFFAOYSA-N,C7H13N5O,183.1120,DTXSID60216887,DTXSID60216887,Compound_1153,Spectra_1153
1154,30125634,CAS_RN: 30125-63-4,Desethylterbuthylazine,CC(C)(C)NC1=NC(=NC(=N1)N)Cl,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,C7H12ClN5,201.0781,DTXSID80184211,DTXSID80184211,Compound_1154,Spectra_1154
1155,111988499,CAS_RN: 111988-49-9,Thiacloprid,C1CS/C(=N\C#N)/N1CC2=CN=C(C=C2)Cl,"InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-",HOKKPVIRMVDYPB-UVTDQMKNSA-N,C10H9ClN4S,252.0236,DTXSID7034961,DTXSID7034961,Compound_1155,Spectra_1155
1156,676228914,CAS_RN: 676228-91-4,Thiacloprid-amide,Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2,"InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-",LEZHOZPJYAQQNU-UVTDQMKNSA-N,C10H11ClN4OS,270.0342,DTXSID60583566,DTXSID60583566,Compound_1156,Spectra_1156
1157,153719234,CAS_RN: 153719-23-4,Thiamethoxam,CN\1COCN(/C1=N/[N+](=O)[O-])CC2=CN=C(S2)Cl,"InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+",NWWZPOKUUAIXIW-DHZHZOJOSA-N,C8H10ClN5O3S,291.0193,-,-,Compound_1157,Spectra_1157
1158,79277273,CAS_RN: 79277-27-3,Thifensulfuron-methyl,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC,"InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)",AHTPATJNIAFOLR-UHFFFAOYSA-N,C12H13N5O6S2,387.0307,DTXSID1024124,DTXSID1024124,Compound_1158,Spectra_1158
1159,27203925,CAS_RN: 27203-92-5,Tramadol,CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3",TVYLLZQTGLZFBW-UHFFFAOYSA-N,C16H25NO2,263.1885,DTXSID00860388,DTXSID00860388,Compound_1159,Spectra_1159
1160,26002802,CAS_RN: 26002-80-2,Phenothrin,CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C,"InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3",SBNFWQZLDJGRLK-UHFFFAOYSA-N,C23H26O3,350.1882,DTXSID7032688,DTXSID7032688,Compound_1160,Spectra_1160
1161,337458272,CAS_RN: 337458-27-2,Pyrifluquinazon,CC(=O)N1C2=C(CN(C1=O)NCC3=CN=CC=C3)C=C(C=C2)C(C(F)(F)F)(C(F)(F)F)F,"InChI=1S/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3",MIOBBYRMXGNORL-UHFFFAOYSA-N,C19H15F7N4O2,464.1083,DTXSID6058057,DTXSID6058057,Compound_1161,Spectra_1161
1162,152169,CAS_RN: 152-16-9,Schradan,CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C,"InChI=1S/C8H24N4O3P2/c1-9(2)16(13,10(3)4)15-17(14,11(5)6)12(7)8/h1-8H3",SZKKRCSOSQAJDE-UHFFFAOYSA-N,C8H24N4O3P2,286.1324,DTXSID0042373,DTXSID0042373,Compound_1162,Spectra_1162
1163,3689245,CAS_RN: 3689-24-5,Sulfotep,CCOP(=S)(OCC)OP(=S)(OCC)OCC,"InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3",XIUROWKZWPIAIB-UHFFFAOYSA-N,C8H20O5P2S2,322.0227,DTXSID7024328,DTXSID7024328,Compound_1163,Spectra_1163
1164,96182535,CAS_RN: 96182-53-5,Tebupirimfos,CCOP(=S)(OC1=CN=C(N=C1)C(C)(C)C)OC(C)C,"InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3",AWYOMXWDGWUJHS-UHFFFAOYSA-N,C13H23N2O3PS,318.1167,DTXSID1032482,DTXSID1032482,Compound_1164,Spectra_1164
1165,56165572,CAS_RN: 56165-57-2,Terbufos oxon sulfoxide,CCOP(=O)(OCC)SCS(=O)C(C)(C)C,"InChI=1S/C9H21O4PS2/c1-6-12-14(10,13-7-2)15-8-16(11)9(3,4)5/h6-8H2,1-5H3",KHPIRTIPNKMGNN-UHFFFAOYSA-N,C9H21O4PS2,288.0619,-,-,Compound_1165,Spectra_1165
1166,22248799,CAS_RN: 22248-79-9,Tetrachlorvinphos,COP(=O)(OC)O/C(=C\Cl)/C1=CC(=C(C=C1Cl)Cl)Cl,"InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-",UBCKGWBNUIFUST-YHYXMXQVSA-N,C10H9Cl4O4P,363.8993,DTXSID1032648,DTXSID1032648,Compound_1166,Spectra_1166
1167,738705,CAS_RN: 738-70-5,Trimethoprim,COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N,"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",IEDVJHCEMCRBQM-UHFFFAOYSA-N,C14H18N4O3,290.1379,DTXSID3023712,DTXSID3023712,Compound_1167,Spectra_1167
1168,739719,CAS_RN: 739-71-9,Trimipramine,CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C,"InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3",ZSCDBOWYZJWBIY-UHFFFAOYSA-N,C20H26N2,294.2096,DTXSID8023715,DTXSID8023715,Compound_1168,Spectra_1168
1169,143294897,CAS_RN: 143294-89-7,Trinexapac,C1CC1C(=C2C(=O)CC(CC2=O)C(=O)O)O,"InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)",DFFWZNDCNBOKDI-UHFFFAOYSA-N,C11H12O5,224.0685,-,-,Compound_1169,Spectra_1169
1170,142469145,CAS_RN: 142469-14-5,Tritosulfuron,COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F,"InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)",KVEQCVKVIFQSGC-UHFFFAOYSA-N,C13H9F6N5O4S,445.0279,DTXSID9057975,DTXSID9057975,Compound_1170,Spectra_1170
1171,137862534,CAS_RN: 137862-53-4,Valsartan,CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1",ACWBQPMHZXGDFX-QFIPXVFZSA-N,C24H29N5O3,435.2270,-,-,Compound_1171,Spectra_1171
1172,93413695,CAS_RN: 93413-69-5,Venlafaxine,CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,C17H27NO2,277.2042,DTXSID6023737,DTXSID6023737,Compound_1172,Spectra_1172
1173,50919,CAS_RN: 50-91-9,Floxuridine,C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O,"InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",ODKNJVUHOIMIIZ-RRKCRQDMSA-N,C9H11FN2O5,246.0652,DTXSID3023057,DTXSID3023057,Compound_1173,Spectra_1173
1174,101202,CAS_RN: 101-20-2,Triclocarban,C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl,"InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)",ICUTUKXCWQYESQ-UHFFFAOYSA-N,C13H9Cl3N2O,313.9780,DTXSID4026214,DTXSID4026214,Compound_1174,Spectra_1174
1175,55335063,CAS_RN: 55335-06-3,Triclopyr,C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl,"InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)",REEQLXCGVXDJSQ-UHFFFAOYSA-N,C7H4Cl3NO3,254.9257,DTXSID0032497,DTXSID0032497,Compound_1175,Spectra_1175
1176,126078,CAS_RN: 126-07-8,Griseofulvin,CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC,"InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1",DDUHZTYCFQRHIY-RBHXEPJQSA-N,C17H17ClO6,352.0714,DTXSID8020674,DTXSID8020674,Compound_1176,Spectra_1176
1177,4759482,CAS_RN: 4759-48-2,Isotretinoin,C/C(=C\C=C\C(=C/C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-",SHGAZHPCJJPHSC-XFYACQKRSA-N,C20H28O2,300.2089,DTXSID4023177,DTXSID4023177,Compound_1177,Spectra_1177
1178,1670695,CAS_RN: 1670-69-5,1-Methyladenine,Cn1cnc2c(c1=N)nc[nH]2,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)",SATCOUWSAZBIJO-UHFFFAOYSA-N,C6H7N5,149.0701,-,-,Compound_1178,Spectra_1178
1179,55107,CAS_RN: 55-10-7,Vanillyl mandelic acid,COC1=C(C=CC(=C1)C(C(=O)O)O)O,"InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)",CGQCWMIAEPEHNQ-UHFFFAOYSA-N,C9H10O5,198.0528,DTXSID10861583,DTXSID10861583,Compound_1179,Spectra_1179
1180,29836268,CAS_RN: 29836-26-8,Octyl glucoside,CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O,"InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1",HEGSGKPQLMEBJL-RKQHYHRCSA-N,C14H28O6,292.1886,DTXSID6042234,DTXSID6042234,Compound_1180,Spectra_1180
1181,103742,CAS_RN: 103-74-2,2-Pyridine ethanol,C1=CC=NC(=C1)CCO,"InChI=1S/C7H9NO/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2",BXGYBSJAZFGIPX-UHFFFAOYSA-N,C7H9NO,123.0684,DTXSID2044767,DTXSID2044767,Compound_1181,Spectra_1181
1182,693232,CAS_RN: 693-23-2,Dodecanedioic acid,C(CCCCCC(=O)O)CCCCC(=O)O,"InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)",TVIDDXQYHWJXFK-UHFFFAOYSA-N,C12H22O4,230.1518,DTXSID3027297,DTXSID3027297,Compound_1182,Spectra_1182
1183,608662,CAS_RN: 608-66-2,Dulcitol,C(C(C(C(C(CO)O)O)O)O)O,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-",FBPFZTCFMRRESA-GUCUJZIJSA-N,C6H14O6,182.0790,DTXSID1046051,DTXSID1046051,Compound_1183,Spectra_1183
1184,583937,CAS_RN: 583-93-7,Diaminopimelic acid,C(CC(C(=O)O)N)CC(C(=O)O)N,"InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)",GMKMEZVLHJARHF-UHFFFAOYSA-N,C7H14N2O4,190.0954,-,-,Compound_1184,Spectra_1184
1185,35661600,CAS_RN: 35661-60-0,FMOC-leucine,CC(C)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13,"InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1",CBPJQFCAFFNICX-IBGZPJMESA-N,C21H23NO4,353.1627,DTXSID0040751,DTXSID0040751,Compound_1185,Spectra_1185
1186,7512176,CAS_RN: 7512-17-6,N-Acetyl-α-D-glucosamine,CC(=O)NC1C(C(C(OC1O)CO)O)O,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1",OVRNDRQMDRJTHS-PVFLNQBWSA-N,C8H15NO6,221.0899,-,-,Compound_1186,Spectra_1186
1187,890380,CAS_RN: 890-38-0,2'-Deoxyinosine,C1[C@@H]([C@@H](CO)O[C@H]1n1cnc2c1ncnc2O)O,"InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1",VGONTNSXDCQUGY-RRKCRQDMSA-N,C10H12N4O4,252.0859,-,-,Compound_1187,Spectra_1187
1188,601752,CAS_RN: 601-75-2,Ethylmalonic acid,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",UKFXDFUAPNAMPJ-UHFFFAOYSA-N,C5H8O4,132.0423,DTXSID00208842,DTXSID00208842,Compound_1188,Spectra_1188
1189,1193551,CAS_RN: 1193-55-1,"2-Methylcyclohexan-1,3-dione",CC1C(=O)CCCC1=O,"InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3",VSGJHHIAMHUZKF-UHFFFAOYSA-N,C7H10O2,126.0681,DTXSID90152406,DTXSID90152406,Compound_1189,Spectra_1189
1190,13463280,CAS_RN: 13463-28-0,Eriocitrin,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O,"InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1",OMQADRGFMLGFJF-MNPJBKLOSA-N,C27H32O15,596.1741,-,-,Compound_1190,Spectra_1190
1191,64040,CAS_RN: 64-04-0,Phenethylamine,C1=CC=C(C=C1)CCN,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",BHHGXPLMPWCGHP-UHFFFAOYSA-N,C8H11N,121.0891,DTXSID5058773,DTXSID5058773,Compound_1191,Spectra_1191
1192,530596,CAS_RN: 530-59-6,Sinapinic acid,COc1cc(/C=C/C(=O)O)cc(c1O)OC,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",PCMORTLOPMLEFB-ONEGZZNKSA-N,C11H12O5,224.0685,-,-,Compound_1192,Spectra_1192
1193,531759,CAS_RN: 531-75-9,Esculin,C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",XHCADAYNFIFUHF-TVKJYDDYSA-N,C15H16O9,340.0794,DTXSID7045318,DTXSID7045318,Compound_1193,Spectra_1193
1194,62442,CAS_RN: 62-44-2,Phenacetin,CCOC1=CC=C(C=C1)NC(=O)C,"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",CPJSUEIXXCENMM-UHFFFAOYSA-N,C10H13NO2,179.0946,DTXSID1021116,DTXSID1021116,Compound_1194,Spectra_1194
1195,365082,CAS_RN: 365-08-2,Thymidine 5'-triphosphate (dTTP),O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N\1C(=O)NC(=O)/C(=C/1)C)CC2O,"InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",NHVNXKFIZYSCEB-XLPZGREQSA-N,C10H17N2O14P3,481.9893,DTXSID30189998,DTXSID30189998,Compound_1195,Spectra_1195
1196,964261,CAS_RN: 964-26-1,2'-Deoxyuridine-5-monophosphate,C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,"InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",JSRLJPSBLDHEIO-SHYZEUOFSA-N,C9H13N2O8P,308.0410,DTXSID20242223,DTXSID20242223,Compound_1196,Spectra_1196
1197,6203185,CAS_RN: 6203-18-5,4-Dimethylaminocinnamaldehyde,CN(C)C1=CC=C(C=C1)/C=C/C=O,"InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3+",RUKJCCIJLIMGEP-ONEGZZNKSA-N,C11H13NO,175.0997,DTXSID9022237,DTXSID9022237,Compound_1197,Spectra_1197
1198,1173826,CAS_RN: 1173-82-6,2'-Deoxyuridine-5'-triphosphate (dUTP),O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N\1C(=O)NC(=O)/C=C/1)CC2O,"InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",AHCYMLUZIRLXAA-SHYZEUOFSA-N,C9H15N2O14P3,467.9736,-,-,Compound_1198,Spectra_1198
1199,89576,CAS_RN: 89-57-6,Mesalamine,C1=CC(=C(C=C1N)C(=O)O)O,"InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)",KBOPZPXVLCULAV-UHFFFAOYSA-N,C7H7NO3,153.0426,DTXSID5024506,DTXSID5024506,Compound_1199,Spectra_1199
1200,320672,CAS_RN: 320-67-2,Azacytidine,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,"InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1",NMUSYJAQQFHJEW-KVTDHHQDSA-N,C8H12N4O5,244.0808,DTXSID9020116,DTXSID9020116,Compound_1200,Spectra_1200
1201,50668,CAS_RN: 50-66-8,6-(Methylthio)purine,CSC1=NC=NC2=C1NC=N2,"InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",UIJIQXGRFSPYQW-UHFFFAOYSA-N,C6H6N4S,166.0313,-,-,Compound_1201,Spectra_1201
1202,32233402,CAS_RN: 32233-40-2,(-)-Corey lactone,C1[C@@H]2[C@@H](CO)[C@@H](C[C@@H]2OC1=O)O,"InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1",VYTZWRCSPHQSFX-GBNDHIKLSA-N,C8H12O4,172.0736,DTXSID10369135,DTXSID10369135,Compound_1202,Spectra_1202
1203,1191259,CAS_RN: 1191-25-9,6-Hydroxycaproic acid,C(CCC(=O)O)CCO,"InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)",IWHLYPDWHHPVAA-UHFFFAOYSA-N,C6H12O3,132.0786,DTXSID00152316,DTXSID00152316,Compound_1203,Spectra_1203
1204,59303,CAS_RN: 59-30-3,Folic acid,C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",OVBPIULPVIDEAO-LBPRGKRZSA-N,C19H19N7O6,441.1397,DTXSID0022519,DTXSID0022519,Compound_1204,Spectra_1204
1205,82768,CAS_RN: 82-76-8,8-Anilino-1-naphthalenesulfonic acid,C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O,"InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)",FWEOQOXTVHGIFQ-UHFFFAOYSA-N,C16H13NO3S,299.0616,DTXSID7058882,DTXSID7058882,Compound_1205,Spectra_1205
1206,530756,CAS_RN: 530-75-6,Diplosal acetate,CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2C(=O)O,"InChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)",DDSFKIFGAPZBSR-UHFFFAOYSA-N,C16H12O6,300.0634,DTXSID5074977,DTXSID5074977,Compound_1206,Spectra_1206
1207,72480,CAS_RN: 72-48-0,Alizarin,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O,"InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H",RGCKGOZRHPZPFP-UHFFFAOYSA-N,C14H8O4,240.0423,DTXSID5045960,DTXSID5045960,Compound_1207,Spectra_1207
1208,50760,CAS_RN: 50-76-0,Actinomycin D,CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C,"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1",RJURFGZVJUQBHK-IIXSONLDSA-N,C62H86N12O16,1254.6285,DTXSID9020031,DTXSID9020031,Compound_1208,Spectra_1208
1209,485712,CAS_RN: 485-71-2,Cinchonidine,C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1",KMPWYEUPVWOPIM-KODHJQJWSA-N,C19H22N2O,294.1732,DTXSID60883396,DTXSID60883396,Compound_1209,Spectra_1209
1210,63376,CAS_RN: 63-37-6,Cytidine 5'-monophosphate (hydrate),C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",IERHLVCPSMICTF-XVFCMESISA-N,C9H14N3O8P,323.0519,DTXSID50889322,DTXSID50889322,Compound_1210,Spectra_1210
1211,3615370,CAS_RN: 3615-37-0,D-(+)-Fucose,O=CC(O)C(O)C(O)C(O)C,"InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1",PNNNRSAQSRJVSB-DPYQTVNSSA-N,C6H12O5,164.0685,DTXSID80883994,DTXSID80883994,Compound_1211,Spectra_1211
1212,119131,CAS_RN: 119-13-1,D-δ-Tocopherol,CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C,"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1",GZIFEOYASATJEH-VHFRWLAGSA-N,C27H46O2,402.3498,DTXSID1046263,DTXSID1046263,Compound_1212,Spectra_1212
1213,26993395,CAS_RN: 26993-39-5,D-Erythro-sphingosine 1-phosphate,CCCCCCCCCCCCC/C=C/C(C(COP(=O)(O)O)N)O,"InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1",DUYSYHSSBDVJSM-KRWOKUGFSA-N,C18H38NO5P,379.2488,-,-,Compound_1213,Spectra_1213
1214,6556123,CAS_RN: 6556-12-3,β-D-Glucopyranuronic acid,C1(C(C(OC(C1O)O)C(=O)O)O)O,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1",AEMOLEFTQBMNLQ-QIUUJYRFSA-N,C6H10O7,194.0427,-,-,Compound_1214,Spectra_1214
1215,120467,CAS_RN: 120-46-7,Dibenzoylmethane,C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2,"InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2",NZZIMKJIVMHWJC-UHFFFAOYSA-N,C15H12O2,224.0837,DTXSID3041247,DTXSID3041247,Compound_1215,Spectra_1215
1216,644644,CAS_RN: 644-64-4,Dimetilan,CC1=CC(=NN1C(=O)N(C)C)OC(=O)N(C)C,"InChI=1S/C10H16N4O3/c1-7-6-8(17-10(16)13(4)5)11-14(7)9(15)12(2)3/h6H,1-5H3",RDBIYWSVMRVKSG-UHFFFAOYSA-N,C10H16N4O3,240.1222,DTXSID2041880,DTXSID2041880,Compound_1216,Spectra_1216
1217,119791412,CAS_RN: 119791-41-2,Emamectin B1a,CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C,"InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1",CXEGAUYXQAKHKJ-NSBHKLITSA-N,C49H75NO13,885.5238,-,-,Compound_1217,Spectra_1217
1218,518821,CAS_RN: 518-82-1,Emodin,Cc1cc2c(c(c1)O)C(=O)c1c(cc(cc1O)O)C2=O,"InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3",RHMXXJGYXNZAPX-UHFFFAOYSA-N,C15H10O5,270.0528,DTXSID5025231,DTXSID5025231,Compound_1218,Spectra_1218
1219,53167,CAS_RN: 53-16-7,Estrone,CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",DNXHEGUUPJUMQT-CBZIJGRNSA-N,C18H22O2,270.1620,DTXSID4022367,DTXSID4022367,Compound_1219,Spectra_1219
1220,116355830,CAS_RN: 116355-83-0,Fumonisin B1,CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O,"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1",UVBUBMSSQKOIBE-DSLOAKGESA-N,C34H59NO15,721.3885,-,-,Compound_1220,Spectra_1220
1221,149917,CAS_RN: 149-91-7,Gallic acid,C1=C(C=C(C(=C1O)O)O)C(=O)O,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",LNTHITQWFMADLM-UHFFFAOYSA-N,C7H6O5,170.0215,DTXSID0020650,DTXSID0020650,Compound_1221,Spectra_1221
1222,NULL,CAS_RN: NULL,D-ribose 5-phosphate,C(C1C(C(C(O1)O)O)O)OP(=O)(O)O,"InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1",KTVPXOYAKDPRHY-SOOFDHNKSA-N,C5H11O8P,230.0192,-,-,Compound_1222,Spectra_1222
1223,1116229,CAS_RN: 1116-22-9,Υ-L-Glutamyl-L-glutamic acid,O=C(NC(C(=O)O)CCC(=O)O)CCC(C(=O)O)N,"InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1",OWQDWQKWSLFFFR-WDSKDSINSA-N,C10H16N2O7,276.0958,-,-,Compound_1223,Spectra_1223
1224,29094619,CAS_RN: 29094-61-9,Glipizide,CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3,"InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)",ZJJXGWJIGJFDTL-UHFFFAOYSA-N,C21H27N5O4S,445.1784,DTXSID0040676,DTXSID0040676,Compound_1224,Spectra_1224
1225,146918,CAS_RN: 146-91-8,Guanosine 5'-diphosphate (GDP),C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N,"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",QGWNDRXFNXRZMB-UUOKFMHZSA-N,C10H15N5O11P2,443.0243,DTXSID90163254,DTXSID90163254,Compound_1225,Spectra_1225
1226,526954,CAS_RN: 526-95-4,Gluconic acid,C(C(C(C(C(C(=O)O)O)O)O)O)O,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1",RGHNJXZEOKUKBD-SQOUGZDYSA-N,C6H12O7,196.0583,DTXSID8027169,DTXSID8027169,Compound_1226,Spectra_1226
1227,86011,CAS_RN: 86-01-1,Guanosine triphosphate (GTP),C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N,"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",XKMLYUALXHKNFT-UUOKFMHZSA-N,C10H16N5O14P3,522.9907,DTXSID30235328,DTXSID30235328,Compound_1227,Spectra_1227
1228,118003,CAS_RN: 118-00-3,Guanosine,C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",NYHBQMYGNKIUIF-UUOKFMHZSA-N,C10H13N5O5,283.0917,-,-,Compound_1228,Spectra_1228
1229,3493092,CAS_RN: 3493-09-2,Deoxyguanosine diphosphate (dGDP),C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O,"InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",CIKGWCTVFSRMJU-KVQBGUIXSA-N,C10H15N5O10P2,427.0294,-,-,Compound_1229,Spectra_1229
1230,50895,CAS_RN: 50-89-5,Thymidine,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",IQFYYKKMVGJFEH-XLPZGREQSA-N,C10H14N2O5,242.0903,DTXSID5023661,DTXSID5023661,Compound_1230,Spectra_1230
1231,110941,CAS_RN: 110-94-1,Glutaric acid,C(CC(=O)O)CC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",JFCQEDHGNNZCLN-UHFFFAOYSA-N,C5H8O4,132.0423,DTXSID2021654,DTXSID2021654,Compound_1231,Spectra_1231
1232,520263,CAS_RN: 520-26-3,Hesperidin,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",QUQPHWDTPGMPEX-QJBIFVCTSA-N,C28H34O15,610.1898,DTXSID9044328,DTXSID9044328,Compound_1232,Spectra_1232
1233,470906,CAS_RN: 470-90-6,Chlorfenvinphos,CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,"InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-",FSAVDKDHPDSCTO-WQLSENKSSA-N,C12H14Cl3O4P,357.9695,-,-,Compound_1233,Spectra_1233
1234,58639,CAS_RN: 58-63-9,Inosine,C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2ncnc3O)O1)O)O)O,"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",UGQMRVRMYYASKQ-KQYNXXCUSA-N,C10H12N4O5,268.0808,DTXSID2045993,DTXSID2045993,Compound_1234,Spectra_1234
1235,54853,CAS_RN: 54-85-3,Isoniazid,C1=CN=CC=C1C(=O)NN,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",QRXWMOHMRWLFEY-UHFFFAOYSA-N,C6H7N3O,137.0589,DTXSID8020755,DTXSID8020755,Compound_1235,Spectra_1235
1236,132069,CAS_RN: 132-06-9,Inosine triphosphate (ITP),C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",HAEJPQIATWHALX-KQYNXXCUSA-N,C10H15N4O14P3,507.9798,DTXSID8074499,DTXSID8074499,Compound_1236,Spectra_1236
1237,16595021,CAS_RN: 16595-02-1,Deoxyinosine triphosphate (dITP),C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,"InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1",UFJPAQSLHAGEBL-RRKCRQDMSA-N,C10H15N4O13P3,491.9848,DTXSID10168049,DTXSID10168049,Compound_1237,Spectra_1237
1238,525791,CAS_RN: 525-79-1,Kinetin,C1=COC(=C1)CNC2=NC=NC3=C2NC=N3,"InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)",QANMHLXAZMSUEX-UHFFFAOYSA-N,C10H9N5O,215.0807,DTXSID9035175,DTXSID9035175,Compound_1238,Spectra_1238
1239,501304,CAS_RN: 501-30-4,Kojic acid,C1=C(OC=C(C1=O)O)CO,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2",BEJNERDRQOWKJM-UHFFFAOYSA-N,C6H6O4,142.0266,DTXSID2040236,DTXSID2040236,Compound_1239,Spectra_1239
1240,372758,CAS_RN: 372-75-8,L-(+)-Citrulline,C(CC(C(=O)O)N)CNC(=O)N,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)",RHGKLRLOHDJJDR-UHFFFAOYSA-N,C6H13N3O3,175.0957,-,-,Compound_1240,Spectra_1240
1241,2177631,CAS_RN: 2177-63-1,L-Aspartic acid β-benzyl ester,c1ccc(cc1)COC(=O)C[C@@H](C(=O)O)N,"InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1",VGALFAWDSNRXJK-VIFPVBQESA-N,C11H13NO4,223.0845,-,-,Compound_1241,Spectra_1241
1242,51489,CAS_RN: 51-48-9,Levothyroxine,C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N,"InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1",XUIIKFGFIJCVMT-LBPRGKRZSA-N,C15H11I4NO4,776.6867,DTXSID8023214,DTXSID8023214,Compound_1242,Spectra_1242
1243,585886,CAS_RN: 585-88-6,Maltitol,C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O,"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1",VQHSOMBJVWLPSR-WUJBLJFYSA-N,C12H24O11,344.1319,DTXSID0044444,DTXSID0044444,Compound_1243,Spectra_1243
1244,1109280,CAS_RN: 1109-28-0,Maltotriose,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1",FYGDTMLNYKFZSV-DZOUCCHMSA-N,C18H32O16,504.1690,-,-,Compound_1244,Spectra_1244
1245,87694,CAS_RN: 87-69-4,L-(+)-Tartaric acid,C(C(C(=O)O)O)(C(=O)O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1",FEWJPZIEWOKRBE-JCYAYHJZSA-N,C4H6O6,150.0164,DTXSID8023632,DTXSID8023632,Compound_1245,Spectra_1245
1246,108781,CAS_RN: 108-78-1,Melamine,C1(=NC(=NC(=N1)N)N)N,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",JDSHMPZPIAZGSV-UHFFFAOYSA-N,C3H6N6,126.0654,DTXSID6020802,DTXSID6020802,Compound_1246,Spectra_1246
1247,1071461,CAS_RN: 1071-46-1,Ethyl malonate,CCOC(=O)CC(=O)O,"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",HGINADPHJQTSKN-UHFFFAOYSA-N,C5H8O4,132.0423,DTXSID10147915,DTXSID10147915,Compound_1247,Spectra_1247
1248,543248,CAS_RN: 543-24-8,N-Acetylglycine,CC(=O)NCC(=O)O,"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",OKJIRPAQVSHGFK-UHFFFAOYSA-N,C4H7NO3,117.0426,DTXSID2043793,DTXSID2043793,Compound_1248,Spectra_1248
1249,21646004,CAS_RN: 21646-00-4,N-Acetylneuraminic acid,CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1",SQVRNKJHWKZAKO-YRMXFSIDSA-N,C11H19NO9,309.1060,-,-,Compound_1249,Spectra_1249
1250,21829254,CAS_RN: 21829-25-4,Nifedipine,CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC,"InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3",HYIMSNHJOBLJNT-UHFFFAOYSA-N,C17H18N2O6,346.1165,DTXSID2025715,DTXSID2025715,Compound_1250,Spectra_1250
1251,3376247,CAS_RN: 3376-24-7,N-tert-Butyl-α-phenylnitrone,CC(C)(C)/[N+](=C/C1=CC=CC=C1)/[O-],"InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3/b12-9-",IYSYLWYGCWTJSG-XFXZXTDPSA-N,C11H15NO,177.1154,DTXSID8040648,DTXSID8040648,Compound_1251,Spectra_1251
1252,529759,CAS_RN: 529-75-9,2-Anisic acid,COC1=CC=CC=C1C(=O)O,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",ILUJQPXNXACGAN-UHFFFAOYSA-N,C8H8O3,152.0473,-,-,Compound_1252,Spectra_1252
1253,1927317,CAS_RN: 1927-31-7,2'-Deoxyadenosine 5'-monophosphate (dAMP),C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O,"InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",KHWCHTKSEGGWEX-RRKCRQDMSA-N,C10H14N5O6P,331.0682,-,-,Compound_1253,Spectra_1253
1254,79572,CAS_RN: 79-57-2,Oxytetracycline,C[C@]1(c2cccc(c2C(=C2[C@@H]1[C@@H]([C@H]1[C@@H](C(=C(C(=O)[C@]1(C2=O)O)C(=N)O)O)N(C)C)O)O)O)O,"InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-28,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1",JLGOGFIHBRJQHY-PXOLEDIWSA-N,C22H24N2O9,460.1482,-,-,Compound_1254,Spectra_1254
1255,33069624,CAS_RN: 33069-62-4,Paclitaxel,CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)OC(=O)C,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1",RCINICONZNJXQF-MZXODVADSA-N,C47H51NO14,853.3310,DTXSID9023413,DTXSID9023413,Compound_1255,Spectra_1255
1256,373499,CAS_RN: 373-49-9,Palmitoleic acid,CCCCCC/C=C\CCCCCCCC(=O)O,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",SECPZKHBENQXJG-FPLPWBNLSA-N,C16H30O2,254.2246,DTXSID0041197,DTXSID0041197,Compound_1256,Spectra_1256
1257,111160,CAS_RN: 111-16-0,Pimelic acid,C(CCC(=O)O)CCC(=O)O,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",WLJVNTCWHIRURA-UHFFFAOYSA-N,C7H12O4,160.0736,DTXSID5021598,DTXSID5021598,Compound_1257,Spectra_1257
1258,15932806,CAS_RN: 15932-80-6,Pulegone,CC1CCC(=C(C)C)C(=O)C1,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3",NZGWDASTMWDZIW-UHFFFAOYSA-N,C10H16O,152.1201,DTXSID3051757,DTXSID3051757,Compound_1258,Spectra_1258
1259,53792,CAS_RN: 53-79-2,Puromycin,CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O,"InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1",RXWNCPJZOCPEPQ-NVWDDTSBSA-N,C22H29N7O5,471.2230,DTXSID8036788,DTXSID8036788,Compound_1259,Spectra_1259
1260,2956163,CAS_RN: 2956-16-3,Uridine 5'-diphosphogalactose,O=C1\C=C/N(C(=O)N1)C2OC(C(O)C2O)COP(=O)(O)OP(=O)(O)OC3OC(C(O)C(O)C3O)CO,"InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1",HSCJRCZFDFQWRP-ABVWGUQPSA-N,C15H24N2O17P2,566.0550,-,-,Compound_1260,Spectra_1260
1261,81549,CAS_RN: 81-54-9,Purpurin,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O,"InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H",BBNQQADTFFCFGB-UHFFFAOYSA-N,C14H8O5,256.0372,DTXSID4021214,DTXSID4021214,Compound_1261,Spectra_1261
1262,89009,CAS_RN: 89-00-9,Quinolinic acid,C1=CC(=C(N=C1)C(=O)O)C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",GJAWHXHKYYXBSV-UHFFFAOYSA-N,C7H5NO4,167.0219,DTXSID8041327,DTXSID8041327,Compound_1262,Spectra_1262
1263,98964,CAS_RN: 98-96-4,Pyrazinamide,C1=CN=C(C=N1)C(=O)N,"InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)",IPEHBUMCGVEMRF-UHFFFAOYSA-N,C5H5N3O,123.0433,DTXSID9021215,DTXSID9021215,Compound_1263,Spectra_1263
1264,127173,CAS_RN: 127-17-3,Pyruvic acid,CC(=O)C(=O)O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",LCTONWCANYUPML-UHFFFAOYSA-N,C3H4O3,88.0160,DTXSID2021650,DTXSID2021650,Compound_1264,Spectra_1264
1265,138089,CAS_RN: 138-08-9,Phosphoenolpyruvic acid,C=C(C(=O)O)OP(=O)(O)O,"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",DTBNBXWJWCWCIK-UHFFFAOYSA-N,C3H5O6P,167.9824,DTXSID80861797,DTXSID80861797,Compound_1265,Spectra_1265
1266,54477,CAS_RN: 54-47-7,Pyridoxal 5'-phosphate,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",NGVDGCNFYWLIFO-UHFFFAOYSA-N,C8H10NO6P,247.0246,DTXSID4048351,DTXSID4048351,Compound_1266,Spectra_1266
1267,68526603,CAS_RN: 68526-60-3,Disuccinimidyl suberate (DSS),C1CC(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON2C(=O)CCC2=O,InChI=1S/C16H20N2O8/c19-11-7-8-12(20)17(11)25-15(23)5-3-1-2-4-6-16(24)26-18-13(21)9-10-14(18)22/h1-10H2,ZWIBGKZDAWNIFC-UHFFFAOYSA-N,C16H20N2O8,368.1220,-,-,Compound_1267,Spectra_1267
1268,2002020,CAS_RN: 2002-02-0,4-Oxoproline,C1C(NCC1=O)C(=O)O,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)",HFXAFXVXPMUQCQ-UHFFFAOYSA-N,C5H7NO3,129.0426,-,-,Compound_1268,Spectra_1268
1269,530574,CAS_RN: 530-57-4,Syringic acid,COC1=CC(=CC(=C1O)OC)C(=O)O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",JMSVCTWVEWCHDZ-UHFFFAOYSA-N,C9H10O5,198.0528,DTXSID0060191,DTXSID0060191,Compound_1269,Spectra_1269
1270,125202,CAS_RN: 125-20-2,Thymolphthalein,CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O,"InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3",LDKDGDIWEUUXSH-UHFFFAOYSA-N,C28H30O4,430.2144,DTXSID2051633,DTXSID2051633,Compound_1270,Spectra_1270
1271,4180238,CAS_RN: 4180-23-8,trans-Anethole,CC=CC1=CC=C(C=C1)OC,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+",RUVINXPYWBROJD-ONEGZZNKSA-N,C10H12O,148.0888,DTXSID9020087,DTXSID9020087,Compound_1271,Spectra_1271
1272,1637394,CAS_RN: 1637-39-4,trans-Zeatin,C/C(=C\CNc1c2c(ncn2)[nH]cn1)/CO,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",UZKQTCBAMSWPJD-FARCUNLSSA-N,C10H13N5O,219.1120,DTXSID9040631,DTXSID9040631,Compound_1272,Spectra_1272
1273,51805459,CAS_RN: 51805-45-9,Tris(2-carboxyethyl)phosphine (TCEP),C(CP(CCC(=O)O)CCC(=O)O)C(=O)O,"InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)",PZBFGYYEXUXCOF-UHFFFAOYSA-N,C9H15O6P,250.0606,DTXSID90208290,DTXSID90208290,Compound_1273,Spectra_1273
1274,110178,CAS_RN: 110-17-8,Fumaric acid,C(=CC(=O)O)C(=O)O,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",VZCYOOQTPOCHFL-OWOJBTEDSA-N,C4H4O4,116.0110,DTXSID3021518,DTXSID3021518,Compound_1274,Spectra_1274
1275,120296,CAS_RN: 120-29-6,Tropine,CN1C2CCC1CC(C2)O,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+",CYHOMWAPJJPNMW-JIGDXULJSA-N,C8H15NO,141.1154,DTXSID2049399,DTXSID2049399,Compound_1275,Spectra_1275
1276,67970,CAS_RN: 67-97-0,Cholecalciferol,CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C,"InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1",QYSXJUFSXHHAJI-YRZJJWOYSA-N,C27H44O,384.3392,DTXSID6026294,DTXSID6026294,Compound_1276,Spectra_1276
1277,19545267,CAS_RN: 19545-26-7,Wortmannin,CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CCC2=O)C2=C1[C@@]1(C)[C@@H](COC)OC(=O)c3coc(c13)C2=O,"InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1",QDLHCMPXEPAAMD-QAIWCSMKSA-N,C23H24O8,428.1471,DTXSID8040642,DTXSID8040642,Compound_1277,Spectra_1277
1278,57249,CAS_RN: 57-24-9,(-)-Strychnine,C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75,"InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1",QMGVPVSNSZLJIA-FVWCLLPLSA-N,C21H22N2O2,334.1681,DTXSID6023600,DTXSID6023600,Compound_1278,Spectra_1278
1279,35013720,CAS_RN: 35013-72-0,(+)-Biotin N-hydroxysuccinimide ester,C(CCC(=O)ON1C(=O)CCC1=O)C[C@H]1[C@@H]2[C@H](CS1)N=C(N2)O,"InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)/t8-,9-,13-/m0/s1",YMXHPSHLTSZXKH-RVBZMBCESA-N,C14H19N3O5S,341.1045,-,-,Compound_1279,Spectra_1279
1280,93403,CAS_RN: 93-40-3,"(3,4-Dimethoxyphenyl)acetic acid",COC1=C(C=C(C=C1)CC(=O)O)OC,"InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)",WUAXWQRULBZETB-UHFFFAOYSA-N,C10H12O4,196.0736,DTXSID5059086,DTXSID5059086,Compound_1280,Spectra_1280
1281,471534,CAS_RN: 471-53-4,18-β-Glycyrrhetinic acid,CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1",MPDGHEJMBKOTSU-YKLVYJNSSA-N,C30H46O4,470.3396,DTXSID9020669,DTXSID9020669,Compound_1281,Spectra_1281
1282,2706561,CAS_RN: 2706-56-1,2-Pyridylethylamine,C1=CC=NC(=C1)CCN,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",XPQIPUZPSLAZDV-UHFFFAOYSA-N,C7H10N2,122.0844,DTXSID5022196,DTXSID5022196,Compound_1282,Spectra_1282
1283,14374620,CAS_RN: 14374-62-0,"2,4,5-Trimethoxybenzaldehyde",COC1=CC(=C(C=C1C=O)OC)OC,"InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3",IAJBQAYHSQIQRE-UHFFFAOYSA-N,C10H12O4,196.0736,DTXSID1022217,DTXSID1022217,Compound_1283,Spectra_1283
1284,195664,CAS_RN: 195-66-4,"2,6-Diaminopyrimidin-4-ol",c1c(N)[nH]c(=N)nc1O,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",SWELIMKTDYHAOY-UHFFFAOYSA-N,C4H6N4O,126.0542,-,-,Compound_1284,Spectra_1284
1285,468440,CAS_RN: 468-44-0,Gibberellin A4,O=C(O)C4C21CC(\C(=C)C1)CCC2C35OC(=O)C(C)(C34)C(O)CC5,"InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",RSQSQJNRHICNNH-NFMPGMCNSA-N,C19H24O5,332.1624,-,-,Compound_1285,Spectra_1285
1286,510758,CAS_RN: 510-75-8,Gibberellin A7,O=C(O)C5C21CC(\C(=C)C1)CCC2C\34OC(=O)C(C)(C(O)/C=C/3)C45,"InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",SEEGHKWOBVVBTQ-NFMPGMCNSA-N,C19H22O5,330.1467,-,-,Compound_1286,Spectra_1286
1287,77065,CAS_RN: 77-06-5,Gibberellic acid,O=C(O)C5C21CC(O)(\C(=C)C1)CCC2C\34OC(=O)C(C)(C(O)/C=C/3)C45,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",IXORZMNAPKEEDV-OBDJNFEBSA-N,C19H22O6,346.1416,DTXSID0020656,DTXSID0020656,Compound_1287,Spectra_1287
1288,6699203,CAS_RN: 6699-20-3,Geranylgeranyl pyrophosphate,CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C,"InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+",OINNEUNVOZHBOX-QIRCYJPOSA-N,C20H36O7P2,450.1936,-,-,Compound_1288,Spectra_1288
1289,303071,CAS_RN: 303-07-1,"2,6-Dihydroxybenzoic acid",C1=CC(=C(C(=C1)O)C(=O)O)O,"InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)",AKEUNCKRJATALU-UHFFFAOYSA-N,C7H6O4,154.0266,DTXSID1059785,DTXSID1059785,Compound_1289,Spectra_1289
1290,20734763,CAS_RN: 20734-76-3,2-Amino-4-cresol,CC1=CC(=C(C=C1)O)N,"InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3",ZMXYNJXDULEQCK-UHFFFAOYSA-N,C7H9NO,123.0684,DTXSID4024488,DTXSID4024488,Compound_1290,Spectra_1290
1291,360656,CAS_RN: 360-65-6,Glycodeoxycholic acid,O=C(O)CNC(=O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C,"InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1",WVULKSPCQVQLCU-BUXLTGKBSA-N,C26H43NO5,449.3141,-,-,Compound_1291,Spectra_1291
1292,27503817,CAS_RN: 27503-81-7,2-Phenylbenzimidazole-5-sulfonic acid,C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O,"InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)",UVCJGUGAGLDPAA-UHFFFAOYSA-N,C13H10N2O3S,274.0412,DTXSID3038852,DTXSID3038852,Compound_1292,Spectra_1292
1293,64480666,CAS_RN: 64480-66-6,Glycoursodeoxycholic acid,O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C,"InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1",GHCZAUBVMUEKKP-XROMFQGDSA-N,C26H43NO5,449.3141,-,-,Compound_1293,Spectra_1293
1294,2316269,CAS_RN: 2316-26-9,"3,4-Dimethoxycinnamic acid",COc1ccc(/C=C/C(=O)O)cc1OC,"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+",HJBWJAPEBGSQPR-GQCTYLIASA-N,C11H12O4,208.0736,-,-,Compound_1294,Spectra_1294
1295,451138,CAS_RN: 451-13-8,Homogentisic acid,C1=CC(=C(C=C1O)CC(=O)O)O,"InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",IGMNYECMUMZDDF-UHFFFAOYSA-N,C8H8O4,168.0423,DTXSID1060005,DTXSID1060005,Compound_1295,Spectra_1295
1296,306081,CAS_RN: 306-08-1,Homovanillic acid,COC1=C(C=CC(=C1)CC(=O)O)O,"InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)",QRMZSPFSDQBLIX-UHFFFAOYSA-N,C9H10O4,182.0579,DTXSID5059791,DTXSID5059791,Compound_1296,Spectra_1296
1297,120207,CAS_RN: 120-20-7,"3,4-Dimethoxyphenethylamine (DMPEA)",COC1=C(C=C(C=C1)CCN)OC,"InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3",ANOUKFYBOAKOIR-UHFFFAOYSA-N,C10H15NO2,181.1103,DTXSID8059506,DTXSID8059506,Compound_1297,Spectra_1297
1298,5959524,CAS_RN: 5959-52-4,3-Amino-2-naphthoic acid,C1=CC=C2C=C(C(=CC2=C1)C(=O)O)N,"InChI=1S/C11H9NO2/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6H,12H2,(H,13,14)",XFXOLBNQYFRSLQ-UHFFFAOYSA-N,C11H9NO2,187.0633,DTXSID8064066,DTXSID8064066,Compound_1298,Spectra_1298
1299,24003676,CAS_RN: 24003-67-6,Hexanoylglycine,CCCCCC(=O)NCC(=O)O,"InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)",UPCKIPHSXMXJOX-UHFFFAOYSA-N,C8H15NO3,173.1052,DTXSID60178739,DTXSID60178739,Compound_1299,Spectra_1299
1300,NULL,CAS_RN: NULL,Hydrocinnamic acid,C1=CC=C(C=C1)CCC(=O)O,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",XMIIGOLPHOKFCH-UHFFFAOYSA-N,C9H10O2,150.0681,DTXSID2047064,DTXSID2047064,Compound_1300,Spectra_1300
1301,156398,CAS_RN: 156-39-8,4-Hydroxyphenylpyruvic acid,C1=CC(=CC=C1CC(=O)C(=O)O)O,"InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",KKADPXVIOXHVKN-UHFFFAOYSA-N,C9H8O4,180.0423,DTXSID80166017,DTXSID80166017,Compound_1301,Spectra_1301
1302,1477505,CAS_RN: 1477-50-5,Indole-2-carboxylic acid,C1=CC=C2C(=C1)C=C(N2)C(=O)O,"InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)",HCUARRIEZVDMPT-UHFFFAOYSA-N,C9H7NO2,161.0477,DTXSID20163782,DTXSID20163782,Compound_1302,Spectra_1302
1303,487945,CAS_RN: 487-94-5,3-Indoxyl sulphate,C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O,"InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)",BXFFHSIDQOFMLE-UHFFFAOYSA-N,C8H7NO4S,213.0096,-,-,Compound_1303,Spectra_1303
1304,358714,CAS_RN: 358-71-4,Isopentenyl pyrophosphate,CC(=C)CCOP(=O)(O)OP(=O)(O)O,"InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)",NUHSROFQTUXZQQ-UHFFFAOYSA-N,C5H12O7P2,246.0058,-,-,Compound_1304,Spectra_1304
1305,315300,CAS_RN: 315-30-0,Allopurinol,C1=C2C(=NC=NC2=O)NN1,"InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)",OFCNXPDARWKPPY-UHFFFAOYSA-N,C5H4N4O,136.0385,DTXSID4022573,DTXSID4022573,Compound_1305,Spectra_1305
1306,144368218,CAS_RN: 144368-21-8,Itaconic acid,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",LVHBHZANLOWSRM-UHFFFAOYSA-N,C5H6O4,130.0266,-,-,Compound_1306,Spectra_1306
1307,56575,CAS_RN: 56-57-5,4-Nitroquinoline-1-oxide,C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-],InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,YHQDZJICGQWFHK-UHFFFAOYSA-N,C9H6N2O3,190.0378,DTXSID5025780,DTXSID5025780,Compound_1307,Spectra_1307
1308,584850,CAS_RN: 584-85-0,L-Anserine,CN1C=NC=C1CC(C(=O)O)NC(=O)CCN,"InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",MYYIAHXIVFADCU-QMMMGPOBSA-N,C10H16N4O3,240.1222,-,-,Compound_1308,Spectra_1308
1309,25999319,CAS_RN: 25999-31-9,Lasalocid A,CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O,"InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1",BBMULGJBVDDDNI-OWKLGTHSSA-N,C34H54O8,590.3819,DTXSID9048485,DTXSID9048485,Compound_1309,Spectra_1309
1310,37627955,CAS_RN: 37627-95-5,L-Ascorbic acid 2-sulfate,C(C(C1C(=C(C(=O)O1)OS(=O)(=O)O)O)O)O,"InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4+/m0/s1",XDBMXUKHMOFBPJ-ZAFYKAAXSA-N,C6H8O9S,255.9889,-,-,Compound_1310,Spectra_1310
1311,97676,CAS_RN: 97-67-6,L-(-)-Malic acid,C(C(C(=O)O)O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1",BJEPYKJPYRNKOW-REOHCLBHSA-N,C4H6O5,134.0215,DTXSID30273987,DTXSID30273987,Compound_1311,Spectra_1311
1312,14028445,CAS_RN: 14028-44-5,Amoxapine,C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl,"InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2",QWGDMFLQWFTERH-UHFFFAOYSA-N,C17H16ClN3O,313.0982,DTXSID7022598,DTXSID7022598,Compound_1312,Spectra_1312
1313,1665561,CAS_RN: 1665-56-1,Anhydrotetracycline,CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)O,"InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1",CXCVEERYMJZMMM-DOCRCCHOSA-N,C22H22N2O7,426.1427,-,-,Compound_1313,Spectra_1313
1314,7306969,CAS_RN: 7306-96-9,L-Threonic acid,C(C(C(C(=O)O)O)O)O,"InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1",JPIJQSOTBSSVTP-STHAYSLISA-N,C4H8O5,136.0372,DTXSID60223339,DTXSID60223339,Compound_1314,Spectra_1314
1315,82053,CAS_RN: 82-05-3,7-Oxobenz[de]anthracene,C1=CC=C2C(=C1)C3=CC=CC4=C3C(=CC=C4)C2=O,InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H,HUKPVYBUJRAUAG-UHFFFAOYSA-N,C17H10O,230.0732,DTXSID8052566,DTXSID8052566,Compound_1315,Spectra_1315
1316,491703,CAS_RN: 491-70-3,Luteolin,C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",IQPNAANSBPBGFQ-UHFFFAOYSA-N,C15H10O6,286.0477,DTXSID4074988,DTXSID4074988,Compound_1316,Spectra_1316
1317,100469,CAS_RN: 100-46-9,Benzylamine,C1=CC=C(C=C1)CN,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",WGQKYBSKWIADBV-UHFFFAOYSA-N,C7H9N,107.0735,DTXSID5021839,DTXSID5021839,Compound_1317,Spectra_1317
1318,49571042,CAS_RN: 49571-04-2,Bepridil,CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3,"InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3",UIEATEWHFDRYRU-UHFFFAOYSA-N,C24H34N2O,366.2671,-,-,Compound_1318,Spectra_1318
1319,141822,CAS_RN: 141-82-2,Malonic acid,C(C(=O)O)C(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",OFOBLEOULBTSOW-UHFFFAOYSA-N,C3H4O4,104.0110,DTXSID7021659,DTXSID7021659,Compound_1319,Spectra_1319
1320,150254,CAS_RN: 150-25-4,Bicine,C(CO)N(CCO)CC(=O)O,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",FSVCELGFZIQNCK-UHFFFAOYSA-N,C6H13NO4,163.0845,DTXSID3041669,DTXSID3041669,Compound_1320,Spectra_1320
1321,520854,CAS_RN: 520-85-4,Medroxyprogesterone,C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]3(C(=O)C)O)[C@@]2(C)CCC(=O)C=C12,"InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1",FRQMUZJSZHZSGN-HBNHAYAOSA-N,C22H32O3,344.2351,DTXSID0036508,DTXSID0036508,Compound_1321,Spectra_1321
1322,3303842,CAS_RN: 3303-84-2,Boc-β-alanine,CC(C)(C)OC(=O)NCCC(=O)O,"InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)",WCFJUSRQHZPVKY-UHFFFAOYSA-N,C8H15NO4,189.1001,DTXSID60186697,DTXSID60186697,Compound_1322,Spectra_1322
1323,51333223,CAS_RN: 51333-22-3,Budesonide,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](C[C@]3(C)[C@]2(C(=O)CO)O1)O,"InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1",VOVIALXJUBGFJZ-KWVAZRHASA-N,C25H34O6,430.2355,DTXSID8020202,DTXSID8020202,Compound_1323,Spectra_1323
1324,75752,CAS_RN: 75-75-2,Methanesulfonic acid,CS(=O)(=O)O,"InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)",AFVFQIVMOAPDHO-UHFFFAOYSA-N,CH4O3S,95.9881,DTXSID4026422,DTXSID4026422,Compound_1324,Spectra_1324
1325,495409,CAS_RN: 495-40-9,Butyrophenone,CCCC(=O)C1=CC=CC=C1,"InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",FFSAXUULYPJSKH-UHFFFAOYSA-N,C10H12O,148.0888,DTXSID3047059,DTXSID3047059,Compound_1325,Spectra_1325
1326,14199156,CAS_RN: 14199-15-6,Methyl 4-hydroxyphenylacetate,COC(=O)CC1=CC=C(C=C1)O,"InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3",XGDZEDRBLVIUMX-UHFFFAOYSA-N,C9H10O3,166.0630,DTXSID0065725,DTXSID0065725,Compound_1326,Spectra_1326
1327,1260179,CAS_RN: 1260-17-9,Carminic acid,Cc1c2c(cc(c1C(=O)O)O)C(=O)c1c(C2=O)c(c(c(c1O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O,"InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1",DGQLVPJVXFOQEV-JNVSTXMASA-N,C22H20O13,492.0904,DTXSID9022817,DTXSID9022817,Compound_1327,Spectra_1327
1328,614471,CAS_RN: 614-47-1,Chalcone,c1ccc(cc1)/C=C/C(=O)c1ccccc1,InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+,DQFBYFPFKXHELB-VAWYXSNFSA-N,C15H12O,208.0888,DTXSID20873536,DTXSID20873536,Compound_1328,Spectra_1328
1329,NULL,CAS_RN: NULL,D-Cysteine,C([C@H](C(=O)O)N)S,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",XUJNEKJLAYXESH-UWTATZPHSA-N,C3H7NO2S,121.0197,-,-,Compound_1329,Spectra_1329
1330,487901,CAS_RN: 487-90-1,Porphobilinogen,C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O,"InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)",QSHWIQZFGQKFMA-UHFFFAOYSA-N,C10H14N2O4,226.0954,DTXSID4060070,DTXSID4060070,Compound_1330,Spectra_1330
1331,66762,CAS_RN: 66-76-2,Dicumarol,C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O,"InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2",DOBMPNYZJYQDGZ-UHFFFAOYSA-N,C19H12O6,336.0634,DTXSID8021729,DTXSID8021729,Compound_1331,Spectra_1331
1332,66762,CAS_RN: 66-76-2,Diethyl phosphate,CCOP(=O)(O)OCC,"InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",UCQFCFPECQILOL-UHFFFAOYSA-N,C4H11O4P,154.0395,DTXSID1044699,DTXSID1044699,Compound_1332,Spectra_1332
1333,122394,CAS_RN: 122-39-4,Diphenylamine,C1=CC=C(C=C1)NC2=CC=CC=C2,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",DMBHHRLKUKUOEG-UHFFFAOYSA-N,C12H11N,169.0891,DTXSID4021975,DTXSID4021975,Compound_1333,Spectra_1333
1334,122576,CAS_RN: 122-57-6,4-Phenyl-3-buten-2-one,CC(=O)/C=C/c1ccccc1,"InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+",BWHOZHOGCMHOBV-BQYQJAHWSA-N,C10H10O,146.0732,DTXSID1031626,DTXSID1031626,Compound_1334,Spectra_1334
1335,773762,CAS_RN: 773-76-2,Chloroxine,C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",WDFKMLRRRCGAKS-UHFFFAOYSA-N,C9H5Cl2NO,212.9748,DTXSID5022801,DTXSID5022801,Compound_1335,Spectra_1335
1336,1264455,CAS_RN: 1264-45-5,Methylmalonyl-coenzyme A,CC(C(=O)O)C(=O)SCCN=C(CCN=C([C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O)O)O,"InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1",MZFOKIKEPGUZEN-FBMOWMAESA-N,C25H40N7O19P3S,867.1313,-,-,Compound_1336,Spectra_1336
1337,498215,CAS_RN: 498-21-5,Methylsuccinic acid,CC(CC(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",WXUAQHNMJWJLTG-UHFFFAOYSA-N,C5H8O4,132.0423,DTXSID9025663,DTXSID9025663,Compound_1337,Spectra_1337
1338,150970,CAS_RN: 150-97-0,Mevalonic acid,CC(CCO)(CC(=O)O)O,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)",KJTLQQUUPVSXIM-UHFFFAOYSA-N,C6H12O4,148.0736,-,-,Compound_1338,Spectra_1338
1339,516052,CAS_RN: 516-05-2,Methylmalonic acid,CC(C(=O)O)C(=O)O,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",ZIYVHBGGAOATLY-UHFFFAOYSA-N,C4H6O4,118.0266,DTXSID00199549,DTXSID00199549,Compound_1339,Spectra_1339
1340,124753975,CAS_RN: 124753-97-5,6-Hexanoyl-D-erythro-sphingosine,CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N=C(CCCCC)O)O,"InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1",NPRJSFWNFTXXQC-QFWQFVLDSA-N,C24H47NO3,397.3556,-,-,Compound_1340,Spectra_1340
1341,93356,CAS_RN: 93-35-6,7-Hydroxycoumarine,C1=CC(=CC2=C1C=CC(=O)O2)O,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",ORHBXUUXSCNDEV-UHFFFAOYSA-N,C9H6O3,162.0317,DTXSID5052626,DTXSID5052626,Compound_1341,Spectra_1341
1342,298817,CAS_RN: 298-81-7,Methoxsalen,COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,"InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3",QXKHYNVANLEOEG-UHFFFAOYSA-N,C12H8O4,216.0423,DTXSID8020830,DTXSID8020830,Compound_1342,Spectra_1342
1343,494382,CAS_RN: 494-38-2,Acridine orange,CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C,"InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3",DPKHZNPWBDQZCN-UHFFFAOYSA-N,C17H19N3,265.1579,DTXSID60197783,DTXSID60197783,Compound_1343,Spectra_1343
1344,60924,CAS_RN: 60-92-4,Adenosine 3'5'-cyclic monophosphate,C1[C@@H]2[C@H]([C@H]([C@H](n3cnc4c(N)ncnc34)O2)O)OP(=O)(O)O1,"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",IVOMOUWHDPKRLL-KQYNXXCUSA-N,C10H12N5O6P,329.0525,DTXSID8040436,DTXSID8040436,Compound_1344,Spectra_1344
1345,476664,CAS_RN: 476-66-4,Ellagic acid,C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O,"InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H",AFSDNFLWKVMVRB-UHFFFAOYSA-N,C14H6O8,302.0063,DTXSID2020557,DTXSID2020557,Compound_1345,Spectra_1345
1346,314501,CAS_RN: 314-50-1,Orotidine,c1c(C(=O)O)n([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(=O)nc1O,"InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1",FKCRAVPPBFWEJD-XVFCMESISA-N,C10H12N2O8,288.0594,-,-,Compound_1346,Spectra_1346
1347,2149828,CAS_RN: 2149-82-8,Orotidine 5'-monophosphate,c1c(C(=O)O)n([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O2)O)O)c(=O)nc1O,"InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1",KYOBSHFOBAOFBF-XVFCMESISA-N,C10H13N2O11P,368.0257,-,-,Compound_1347,Spectra_1347
1348,151213,CAS_RN: 151-21-3,Dodecyl sulfate,CCCCCCCCCCCCOS(=O)(=O)O,"InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)",MOTZDAYCYVMXPC-UHFFFAOYSA-N,C12H26O4S,266.1552,DTXSID0042088,DTXSID0042088,Compound_1348,Spectra_1348
1349,530789,CAS_RN: 530-78-9,Flufenamic acid,C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F,"InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)",LPEPZBJOKDYZAD-UHFFFAOYSA-N,C14H10F3NO2,281.0664,DTXSID7023063,DTXSID7023063,Compound_1349,Spectra_1349
1350,51456,CAS_RN: 51-45-6,Histamine,C(CN)c1cnc[nH]1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",NTYJJOPFIAHURM-UHFFFAOYSA-N,C5H9N3,111.0796,DTXSID4023125,DTXSID4023125,Compound_1350,Spectra_1350
1351,118901,CAS_RN: 118-90-1,2-Methylbenzoic acid,CC1=CC=CC=C1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",ZWLPBLYKEWSWPD-UHFFFAOYSA-N,C8H8O2,136.0524,DTXSID6026161,DTXSID6026161,Compound_1351,Spectra_1351
1352,3211765,CAS_RN: 3211-76-5,L-(+)-Selenomethionine,C[Se]CC[C@@H](C(=O)O)N,"InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",RJFAYQIBOAGBLC-BYPYZUCNSA-N,C5H11NO2Se,191.0015,DTXSID8046824,DTXSID8046824,Compound_1352,Spectra_1352
1353,328427,CAS_RN: 328-42-7,Oxaloacetic acid,C(C(=O)C(=O)O)C(=O)O,"InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)",KHPXUQMNIQBQEV-UHFFFAOYSA-N,C4H4O5,132.0059,DTXSID8021646,DTXSID8021646,Compound_1353,Spectra_1353
1354,553128,CAS_RN: 553-12-8,Protoporphyrin IX,CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C,"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",ZCFFYALKHPIRKJ-UJJXFSCMSA-N,C34H34N4O4,562.2580,-,-,Compound_1354,Spectra_1354
1355,14152284,CAS_RN: 14152-28-4,Prostaglandin A1,CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O,"InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1",BGKHCLZFGPIKKU-LDDQNKHRSA-N,C20H32O4,336.2301,-,-,Compound_1355,Spectra_1355
1356,745653,CAS_RN: 745-65-3,Prostaglandin E1,CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1",GMVPRGQOIOIIMI-DWKJAMRDSA-N,C20H34O5,354.2406,DTXSID9022578,DTXSID9022578,Compound_1356,Spectra_1356
1357,363246,CAS_RN: 363-24-6,Prostaglandin E2,CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1",XEYBRNLFEZDVAW-ARSRFYASSA-N,C20H32O5,352.2250,DTXSID4022947,DTXSID4022947,Compound_1357,Spectra_1357
1358,745620,CAS_RN: 745-62-0,Prostaglandin F1α,CCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](C[C@H]1O)O)O,"InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1",DZUXGQBLFALXCR-CDIPTNKSSA-N,C20H36O5,356.2563,-,-,Compound_1358,Spectra_1358
1359,614755,CAS_RN: 614-75-5,DL-Mandelic acid,C1=CC=C(C=C1)C(C(=O)O)O,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",IWYDHOAUDWTVEP-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID6023234,DTXSID6023234,Compound_1359,Spectra_1359
1360,125709399,CAS_RN: 125709-39-9,3'-Hydroxystanozolol,CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NNC5=O)C,"InChI=1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1",SWPAIUOYLTYQKK-YEZTZDHTSA-N,C21H32N2O2,344.2464,DTXSID50558682,DTXSID50558682,Compound_1360,Spectra_1360
1361,93106606,CAS_RN: 93106-60-6,Enrofloxacin,CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,"InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)",SPFYMRJSYKOXGV-UHFFFAOYSA-N,C19H22FN3O3,359.1645,DTXSID1045619,DTXSID1045619,Compound_1361,Spectra_1361
1362,989515,CAS_RN: 989-51-5,Epigallocatechin gallate,C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,"InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1",WMBWREPUVVBILR-WIYYLYMNSA-N,C22H18O11,458.0849,DTXSID1029889,DTXSID1029889,Compound_1362,Spectra_1362
1363,66036382,CAS_RN: 66036-38-2,Equol,C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O,"InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2",ADFCQWZHKCXPAJ-UHFFFAOYSA-N,C15H14O3,242.0943,DTXSID7058705,DTXSID7058705,Compound_1363,Spectra_1363
1364,42028217,CAS_RN: 42028-21-7,Estriol 17-sulfate,CC12CCC3C(C1CC(C2OS(=O)(=O)O)O)CCC4=C3C=CC(=C4)O,"InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1",HTAOZBHEZQGPLH-ZXXIGWHRSA-N,C18H24O6S,368.1294,-,-,Compound_1364,Spectra_1364
1365,3067194,CAS_RN: 3067-19-4,N-Acetylvaline,CC(C)C(C(=O)O)NC(=O)C,"InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)",IHYJTAOFMMMOPX-UHFFFAOYSA-N,C7H13NO3,159.0895,-,-,Compound_1365,Spectra_1365
1366,109217,CAS_RN: 109-21-7,Butyl butyrate,CCCCOC(=O)CCC,"InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3",XUPYJHCZDLZNFP-UHFFFAOYSA-N,C8H16O2,144.1150,DTXSID7041702,DTXSID7041702,Compound_1366,Spectra_1366
1367,2396614,CAS_RN: 2396-61-4,Dipropylene glycol,C(CO)COCCCO,"InChI=1S/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2",SZXQTJUDPRGNJN-UHFFFAOYSA-N,C6H14O3,134.0943,DTXSID10862919,DTXSID10862919,Compound_1367,Spectra_1367
1368,883443,CAS_RN: 883-44-3,N-(3-Hydroxypropyl)-phthalimide,C1=CC=C2C(=C1)C(=O)N(C2=O)CCCO,"InChI=1S/C11H11NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,13H,3,6-7H2",BSMILTTURCQDGJ-UHFFFAOYSA-N,C11H11NO3,205.0739,DTXSID40236942,DTXSID40236942,Compound_1368,Spectra_1368
1369,101622519,CAS_RN: 101622-51-9,Olomoucine,CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO,"InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)",GTVPOLSIJWJJNY-UHFFFAOYSA-N,C15H18N6O,298.1542,DTXSID90144068,DTXSID90144068,Compound_1369,Spectra_1369
1370,97778,CAS_RN: 97-77-8,Disulfiram,CCN(CC)C(=S)SSC(=S)N(CC)CC,"InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3",AUZONCFQVSMFAP-UHFFFAOYSA-N,C10H20N2S4,296.0509,DTXSID1021322,DTXSID1021322,Compound_1370,Spectra_1370
1371,61541,CAS_RN: 61-54-1,Tryptamine,C1=CC=C2C(=C1)C(=CN2)CCN,"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",APJYDQYYACXCRM-UHFFFAOYSA-N,C10H12N2,160.1000,DTXSID2075340,DTXSID2075340,Compound_1371,Spectra_1371
1372,50862,CAS_RN: 50-86-2,N-Acetyl-4-aminosalicylic acid,CC(=O)NC1=CC(=C(C=C1)C(=O)O)O,"InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)",YBTVSGCNBZPRBD-UHFFFAOYSA-N,C9H9NO4,195.0532,DTXSID90198167,DTXSID90198167,Compound_1372,Spectra_1372
1373,7682157,CAS_RN: 7682-15-7,N-Acetyl-DL-norvaline,CCCC(C(=O)O)NC(=O)C,"InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)",BSYFPUSAWVWWDG-UHFFFAOYSA-N,C7H13NO3,159.0895,DTXSID30308405,DTXSID30308405,Compound_1373,Spectra_1373
1374,3102576,CAS_RN: 3102-57-6,N-Acetylsphingosine,CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)O,"InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1",BLTCBVOJNNKFKC-QUDYQQOWSA-N,C20H39NO3,341.2930,-,-,Compound_1374,Spectra_1374
1375,97698,CAS_RN: 97-69-8,N-Acetylalanine,C[C@@H](C(=O)O)N=C(C)O,"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",KTHDTJVBEPMMGL-VKHMYHEASA-N,C5H9NO3,131.0582,-,-,Compound_1375,Spectra_1375
1376,997557,CAS_RN: 997-55-7,N-Acetylaspartic acid,CC(=O)NC(CC(=O)O)C(=O)O,"InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1",OTCCIMWXFLJLIA-BYPYZUCNSA-N,C6H9NO5,175.0481,-,-,Compound_1376,Spectra_1376
1377,65827,CAS_RN: 65-82-7,N-Acetyl-L-methionine,CC(=O)NC(CCSC)C(=O)O,"InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1",XUYPXLNMDZIRQH-LURJTMIESA-N,C7H13NO3S,191.0616,DTXSID00883214,DTXSID00883214,Compound_1377,Spectra_1377
1378,506376,CAS_RN: 506-37-6,Nervonic acid,CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O,"InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-",GWHCXVQVJPWHRF-KTKRTIGZSA-N,C24H46O2,366.3498,-,-,Compound_1378,Spectra_1378
1379,4289989,CAS_RN: 4289-98-9,N-Formylmethionine,CSCCC(C(=O)O)NC=O,"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",PYUSHNKNPOHWEZ-YFKPBYRVSA-N,C6H11NO3S,177.0460,-,-,Compound_1379,Spectra_1379
1380,1113833,CAS_RN: 1113-83-3,N-Glycolylneuraminic acid,C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O,"InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1",FDJKUWYYUZCUJX-AJKRCSPLSA-N,C11H19NO10,325.1009,-,-,Compound_1380,Spectra_1380
1381,15926188,CAS_RN: 15926-18-8,N-Isobutyrylglycine,CC(C)C(=O)NCC(=O)O,"InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)",DCICDMMXFIELDF-UHFFFAOYSA-N,C6H11NO3,145.0739,DTXSID10445943,DTXSID10445943,Compound_1381,Spectra_1381
1382,23590183,CAS_RN: 23590-18-3,N-Isovalerylglycine,CC(C)CC(=O)NCC(=O)O,"InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)",ZRQXMKMBBMNNQC-UHFFFAOYSA-N,C7H13NO3,159.0895,DTXSID00338092,DTXSID00338092,Compound_1382,Spectra_1382
1383,35842456,CAS_RN: 35842-45-6,N-Tigloylglycine,CC=C(C)C(=O)NCC(=O)O,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+",WRUSVQOKJIDBLP-HWKANZROSA-N,C7H11NO3,157.0739,-,-,Compound_1383,Spectra_1383
1384,4033403,CAS_RN: 4033-40-3,N-α-Acetyl-L-asparagine,CC(=O)NC(CC(=O)N)C(=O)O,"InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1",HXFOXFJUNFFYMO-BYPYZUCNSA-N,C6H10N2O4,174.0641,-,-,Compound_1384,Spectra_1384
1385,7694453,CAS_RN: 7694-45-3,Perillic acid,CC(=C)C1CCC(=CC1)C(=O)O,"InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)",CDSMSBUVCWHORP-UHFFFAOYSA-N,C10H14O2,166.0994,-,-,Compound_1385,Spectra_1385
1386,611734,CAS_RN: 611-73-4,Phenylglyoxylic acid,C1=CC=C(C=C1)C(=O)C(=O)O,"InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)",FAQJJMHZNSSFSM-UHFFFAOYSA-N,C8H6O3,150.0317,DTXSID80209993,DTXSID80209993,Compound_1386,Spectra_1386
1387,1264524,CAS_RN: 1264-52-4,Octanoyl-coenzyme A,CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O,"InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1",KQMZYOXOBSXMII-CECATXLMSA-N,C29H50N7O17P3S,893.2197,-,-,Compound_1387,Spectra_1387
1388,122781,CAS_RN: 122-78-1,Phenylacetaldehyde,C1=CC=C(C=C1)CC=O,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",DTUQWGWMVIHBKE-UHFFFAOYSA-N,C8H8O,120.0575,DTXSID3021483,DTXSID3021483,Compound_1388,Spectra_1388
1389,156069,CAS_RN: 156-06-9,Phenylpyruvic acid,C1=CC=C(C=C1)CC(=O)C(=O)O,"InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)",BTNMPGBKDVTSJY-UHFFFAOYSA-N,C9H8O3,164.0473,DTXSID1042281,DTXSID1042281,Compound_1389,Spectra_1389
1390,93107,CAS_RN: 93-10-7,Quinaldic acid,C1=CC=C2C(=C1)C=CC(=N2)C(=O)O,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",LOAUVZALPPNFOQ-UHFFFAOYSA-N,C10H7NO2,173.0477,DTXSID6059079,DTXSID6059079,Compound_1390,Spectra_1390
1391,2001958,CAS_RN: 2001-95-8,Valinomycin,CC(C)[C@@H]1C(=O)O[C@@H](C)C(=N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=N[C@H](C(C)C)C(=O)O[C@@H](C)C(=N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=N[C@H](C(C)C)C(=O)O[C@@H](C)C(=N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=N1)O)O)O)O)O)O,"InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1",FCFNRCROJUBPLU-DNDCDFAISA-N,C54H90N6O18,1110.6312,-,-,Compound_1391,Spectra_1391
1392,80325,CAS_RN: 80-32-5,D-Alanine methyl ester,C[C@H](C(=O)OC)N,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m1/s1",DWKPPFQULDPWHX-GSVOUGTGSA-N,C4H9NO2,103.0633,-,-,Compound_1392,Spectra_1392
1393,505486,CAS_RN: 505-48-6,Suberic acid,C(CCCC(=O)O)CCC(=O)O,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",TYFQFVWCELRYAO-UHFFFAOYSA-N,C8H14O4,174.0892,DTXSID8021644,DTXSID8021644,Compound_1393,Spectra_1393
1394,14235815,CAS_RN: 14235-81-5,4-Ethynylaniline,C#CC1=CC=C(C=C1)N,"InChI=1S/C8H7N/c1-2-7-3-5-8(9)6-4-7/h1,3-6H,9H2",JXYITCJMBRETQX-UHFFFAOYSA-N,C8H7N,117.0578,DTXSID90396040,DTXSID90396040,Compound_1394,Spectra_1394
1395,110156,CAS_RN: 110-15-6,Succinic acid,C(CC(=O)O)C(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",KDYFGRWQOYBRFD-UHFFFAOYSA-N,C4H6O4,118.0266,DTXSID6023602,DTXSID6023602,Compound_1395,Spectra_1395
1396,692295,CAS_RN: 692-29-5,Succinic semialdehyde,C(CC(=O)O)C=O,"InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)",UIUJIQZEACWQSV-UHFFFAOYSA-N,C4H6O3,102.0317,DTXSID00219231,DTXSID00219231,Compound_1396,Spectra_1396
1397,961079,CAS_RN: 961-07-9,2'-Deoxyguanosine,C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O,"InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1",YKBGVTZYEHREMT-KVQBGUIXSA-N,C10H13N5O4,267.0968,DTXSID30883626,DTXSID30883626,Compound_1397,Spectra_1397
1398,516358,CAS_RN: 516-35-8,Taurochenodeoxycholic acid,C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O,"InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1",BHTRKEVKTKCXOH-BJLOMENOSA-N,C26H45NO6S,499.2968,-,-,Compound_1398,Spectra_1398
1399,15324659,CAS_RN: 15324-65-9,Taurolithocholic acid 3-sulfate,C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O,"InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1",HSNPMXROZIQAQD-GBURMNQMSA-N,C26H45NO8S2,563.2587,-,-,Compound_1399,Spectra_1399
1400,15231411,CAS_RN: 15231-41-1,β-Alanine tert-butylester,CC(C)(C)OC(=O)CCN,"InChI=1S/C7H15NO2/c1-7(2,3)10-6(9)4-5-8/h4-5,8H2,1-3H3",ZJXHVYSDMUKUCA-UHFFFAOYSA-N,C7H15NO2,145.1103,DTXSID60400603,DTXSID60400603,Compound_1400,Spectra_1400
1401,65496,CAS_RN: 65-49-6,4-Aminosalicylic acid,C1=CC(=C(C=C1N)O)C(=O)O,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",WUBBRNOQWQTFEX-UHFFFAOYSA-N,C7H7NO3,153.0426,DTXSID2022591,DTXSID2022591,Compound_1401,Spectra_1401
1402,621545,CAS_RN: 621-54-5,3-Coumaric acid,C1=CC(=CC(=C1)O)C=CC(=O)O,"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",KKSDGJDHHZEWEP-SNAWJCMRSA-N,C9H8O3,164.0473,-,-,Compound_1402,Spectra_1402
1403,621829,CAS_RN: 621-82-9,trans-Cinnamic acid,c1ccc(cc1)/C=C/C(=O)O,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+",WBYWAXJHAXSJNI-VOTSOKGWSA-N,C9H8O2,148.0524,DTXSID5022489,DTXSID5022489,Compound_1403,Spectra_1403
1404,118718,CAS_RN: 118-71-8,Maltol,CC1=C(C(=O)C=CO1)O,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",XPCTZQVDEJYUGT-UHFFFAOYSA-N,C6H6O3,126.0317,DTXSID0025523,DTXSID0025523,Compound_1404,Spectra_1404
1405,58979,CAS_RN: 58-97-9,Uridine monophosphate (UMP),C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",DJJCXFVJDGTHFX-XVFCMESISA-N,C9H13N2O9P,324.0359,DTXSID20883211,DTXSID20883211,Compound_1405,Spectra_1405
1406,58980,CAS_RN: 58-98-0,Uridine 5'-diphosphate (UDP),c1cn([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O2)O)O)c(=O)nc1O,"InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",XCCTYIAWTASOJW-XVFCMESISA-N,C9H14N2O12P2,404.0022,-,-,Compound_1406,Spectra_1406
1407,89258,CAS_RN: 89-25-8,Edaravone,CC1=NN(C(=O)C1)C2=CC=CC=C2,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3",QELUYTUMUWHWMC-UHFFFAOYSA-N,C10H10N2O,174.0793,DTXSID9021130,DTXSID9021130,Compound_1407,Spectra_1407
1408,58968,CAS_RN: 58-96-8,Uridine,C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",DRTQHJPVMGBUCF-XVFCMESISA-N,C9H12N2O6,244.0695,DTXSID40891555,DTXSID40891555,Compound_1408,Spectra_1408
1409,122850,CAS_RN: 122-85-0,4-Acetamidobenzaldehyde,CC(=O)NC1=CC=C(C=C1)C=O,"InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12)",SKLUWKYNZNXSLX-UHFFFAOYSA-N,C9H9NO2,163.0633,DTXSID4059546,DTXSID4059546,Compound_1409,Spectra_1409
1410,80080,CAS_RN: 80-08-0,Dapsone,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,"InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2",MQJKPEGWNLWLTK-UHFFFAOYSA-N,C12H12N2O2S,248.0619,DTXSID4020371,DTXSID4020371,Compound_1410,Spectra_1410
1411,2616640,CAS_RN: 2616-64-0,Uridine 5'-diphosphoglucuronic acid,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O,"InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1",HDYANYHVCAPMJV-LXQIFKJMSA-N,C15H22N2O18P2,580.0343,-,-,Compound_1411,Spectra_1411
1412,838073,CAS_RN: 838-07-3,5-Methyldeoxycytidine,Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)O)c(nc1=N)O,"InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1",LUCHPKXVUGJYGU-XLPZGREQSA-N,C10H15N3O4,241.1063,-,-,Compound_1412,Spectra_1412
1413,7087685,CAS_RN: 7087-68-5,"N,N-Diisopropylethylamine (DIPEA)",CCN(C(C)C)C(C)C,"InChI=1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3",JGFZNNIVVJXRND-UHFFFAOYSA-N,C8H19N,129.1517,DTXSID8064561,DTXSID8064561,Compound_1413,Spectra_1413
1414,358725,CAS_RN: 358-72-5,Dimethylallyl pyrophosphate,CC(=CCOP(=O)(O)OP(=O)(O)O)C,"InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)",CBIDRCWHNCKSTO-UHFFFAOYSA-N,C5H12O7P2,246.0058,DTXSID70189331,DTXSID70189331,Compound_1414,Spectra_1414
1415,2556732,CAS_RN: 2556-73-2,N-Methylcaprolactam,CN1CCCCCC1=O,"InChI=1S/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3",ZWXPDGCFMMFNRW-UHFFFAOYSA-N,C7H13NO,127.0997,DTXSID3074656,DTXSID3074656,Compound_1415,Spectra_1415
1416,481970,CAS_RN: 481-97-0,Estrone sulfate,C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OS(=O)(=O)O,"InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1",JKKFKPJIXZFSSB-CBZIJGRNSA-N,C18H22O5S,350.1188,-,-,Compound_1416,Spectra_1416
1417,22888706,CAS_RN: 22888-70-6,Silibinin,COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1",SEBFKMXJBCUCAI-HKTJVKLFSA-N,C25H22O10,482.1213,DTXSID8026018,DTXSID8026018,Compound_1417,Spectra_1417
1418,2564832,CAS_RN: 2564-83-2,"2,2,6,6-Tetramethyl-1-piperidinol (TEMPO)",CC1(CCCC(N1O)(C)C)C,"InChI=1S/C9H19NO/c1-8(2)6-5-7-9(3,4)10(8)11/h11H,5-7H2,1-4H3",VUZNLSBZRVZGIK-UHFFFAOYSA-N,C9H19NO,157.1467,DTXSID60338578,DTXSID60338578,Compound_1418,Spectra_1418
1419,2455245,CAS_RN: 2455-24-5,Tetrahydrofurfuryl methacrylate,CC(=C)C(=O)OCC1CCCO1,"InChI=1S/C9H14O3/c1-7(2)9(10)12-6-8-4-3-5-11-8/h8H,1,3-6H2,2H3",LCXXNKZQVOXMEH-UHFFFAOYSA-N,C9H14O3,170.0943,DTXSID0022191,DTXSID0022191,Compound_1419,Spectra_1419
1420,13058043,CAS_RN: 13058-04-3,Farnesyl pyrophosphate,CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C,"InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+",VWFJDQUYCIWHTN-YFVJMOTDSA-N,C15H28O7P2,382.1310,-,-,Compound_1420,Spectra_1420
1421,143226,CAS_RN: 143-22-6,Triethylene glycol monobutyl ether,CCCCOCCOCCOCCO,"InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3",COBPKKZHLDDMTB-UHFFFAOYSA-N,C10H22O4,206.1518,DTXSID7021520,DTXSID7021520,Compound_1421,Spectra_1421
1422,1293874,CAS_RN: 1293-87-4,"1,1-Ferrocenedicarboxylic acid",C1=CC(C(=C1)C(=O)O)[Fe]C2C=CC=C2C(=O)O,"InChI=1S/2C6H5O2.Fe/c2*7-6(8)5-3-1-2-4-5;/h2*1-4H,(H,7,8);",ISVVAJYTLASNEJ-UHFFFAOYSA-N,2C6H5O2.Fe,error,-,-,Compound_1422,Spectra_1422
1423,3194556,CAS_RN: 3194-55-6,"1,2,5,6,9,10-Hexabromocyclododecane (HBCD)",C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br,"InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2",DEIGXXQKDWULML-UHFFFAOYSA-N,C12H18Br6,635.6509,DTXSID4027527,DTXSID4027527,Compound_1423,Spectra_1423
1424,6453607,CAS_RN: 6453-60-7,"Thymidine 3',5'-cyclic monophosphate",CC1=CN(C(=O)NC1=O)C2CC3C(O2)COP(=O)(O3)O,"InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6-,7+,8+/m0/s1",QSJFDOVQWZVUQG-XLPZGREQSA-N,C10H13N2O7P,304.0460,DTXSID80214800,DTXSID80214800,Compound_1424,Spectra_1424
1425,491974,CAS_RN: 491-97-4,Thymidine 5'-diphosphate,Cc1cn([C@H]2C[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O2)O)c(=O)nc1O,"InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",UJLXYODCHAELLY-XLPZGREQSA-N,C10H16N2O11P2,402.0229,-,-,Compound_1425,Spectra_1425
1426,1709702,CAS_RN: 1709-70-2,Irganox 330,CC1=C(C(=C(C(=C1CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)C)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C,"InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3",VSAWBBYYMBQKIK-UHFFFAOYSA-N,C54H78O3,774.5951,DTXSID6027428,DTXSID6027428,Compound_1426,Spectra_1426
1427,31519229,CAS_RN: 31519-22-9,"1,4-Dihydroxy-2-naphthoic acid",C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O,"InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)",VOJUXHHACRXLTD-UHFFFAOYSA-N,C11H8O4,204.0423,DTXSID0037730,DTXSID0037730,Compound_1427,Spectra_1427
1428,22767506,CAS_RN: 22767-50-6,1-Heptanesulfonic acid,CCCCCCCS(=O)(=O)O,"InChI=1S/C7H16O3S/c1-2-3-4-5-6-7-11(8,9)10/h2-7H2,1H3,(H,8,9,10)",AKRQHOWXVSDJEF-UHFFFAOYSA-N,C7H16O3S,180.0820,DTXSID5069411,DTXSID5069411,Compound_1428,Spectra_1428
1429,146805,CAS_RN: 146-80-5,Xanthosine,C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2nc(nc3O)O)O1)O)O)O,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",UBORTCNDUKBEOP-UUOKFMHZSA-N,C10H12N4O6,284.0757,-,-,Compound_1429,Spectra_1429
1430,10392355,CAS_RN: 10392-35-5,β-Estradiol 3-(β-D-glucuronide) 17-sulfate,CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O,"InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1",XZXBPAODZJETKT-QXYWQCSFSA-N,C24H32O11S,528.1665,-,-,Compound_1430,Spectra_1430
1431,3233703,CAS_RN: 3233-70-3,"β-Estradiol 3,17-disulfate",CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O,"InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1",VPLAJGAMHNQZIY-ZBRFXRBCSA-N,C18H24O8S2,432.0913,DTXSID50186065,DTXSID50186065,Compound_1431,Spectra_1431
1432,506309,CAS_RN: 506-30-9,Arachidic acid,CCCCCCCCCCCCCCCCCCCC(=O)O,"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)",VKOBVWXKNCXXDE-UHFFFAOYSA-N,C20H40O2,312.3028,DTXSID1060134,DTXSID1060134,Compound_1432,Spectra_1432
1433,94421699,CAS_RN: 94421-69-9,Arachidoyl ethanolamide,CCCCCCCCCCCCCCCCCCCC(=O)NCCO,"InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-21H2,1H3,(H,23,25)",AUJVQJHODMISJP-UHFFFAOYSA-N,C22H45NO2,355.3450,DTXSID10396406,DTXSID10396406,Compound_1433,Spectra_1433
1434,88244,CAS_RN: 88-24-4,"2,2-Methylenebis(4-ethyl-6-tert-butylphenol)",CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O,"InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3",GPNYZBKIGXGYNU-UHFFFAOYSA-N,C25H36O2,368.2715,DTXSID7038864,DTXSID7038864,Compound_1434,Spectra_1434
1435,2416946,CAS_RN: 2416-94-6,"2,3,6-Trimethylphenol",CC1=C(C(=C(C=C1)C)O)C,"InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3",QQOMQLYQAXGHSU-UHFFFAOYSA-N,C9H12O,136.0888,DTXSID6022187,DTXSID6022187,Compound_1435,Spectra_1435
1436,480660,CAS_RN: 480-66-0,"2,4,6-Trihydroxyacetophenone",CC(=O)C1=C(C=C(C=C1O)O)O,"InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3",XLEYFDVVXLMULC-UHFFFAOYSA-N,C8H8O4,168.0423,DTXSID5060061,DTXSID5060061,Compound_1436,Spectra_1436
1437,102129657,CAS_RN: 102129-65-7,Adenosine-5'-diphosphoglucose,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)O)O)O)O,"InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1",WFPZSXYXPSUOPY-ROYWQJLOSA-N,C16H25N5O15P2,589.0822,-,-,Compound_1437,Spectra_1437
1438,732263,CAS_RN: 732-26-3,"2,4,6-Tris(tert-Butylphenol)",CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,"InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3",PFEFOYRSMXVNEL-UHFFFAOYSA-N,C18H30O,262.2297,DTXSID2021311,DTXSID2021311,Compound_1438,Spectra_1438
1439,96764,CAS_RN: 96-76-4,"2,4-di-tert-Butylphenol",CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C,"InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3",ICKWICRCANNIBI-UHFFFAOYSA-N,C14H22O,206.1671,DTXSID2026602,DTXSID2026602,Compound_1439,Spectra_1439
1440,88584,CAS_RN: 88-58-4,"2,5-di-tert-Butylhydroquinone",CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O,"InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3",JZODKRWQWUWGCD-UHFFFAOYSA-N,C14H22O2,222.1620,DTXSID8041248,DTXSID8041248,Compound_1440,Spectra_1440
1441,489010,CAS_RN: 489-01-0,"2,6-di-tert-Butyl-4-methoxyphenol",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)OC,"InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3",SLUKQUGVTITNSY-UHFFFAOYSA-N,C15H24O2,236.1776,DTXSID8041379,DTXSID8041379,Compound_1441,Spectra_1441
1442,485847,CAS_RN: 485-84-7,Adenosine 5'-phosphosulfate,C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)OP(=O)(O)OS(=O)(=O)O,"InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1",IRLPACMLTUPBCL-KQYNXXCUSA-N,C10H14N5O10PS,427.0199,-,-,Compound_1442,Spectra_1442
1443,15978071,CAS_RN: 15978-07-1,α-D-Mannose 1-phosphate,C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O,"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1",HXXFSFRBOHSIMQ-RWOPYEJCSA-N,C6H13O9P,260.0297,-,-,Compound_1443,Spectra_1443
1444,98462034,CAS_RN: 98462-03-4,"8(S)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid",CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1",NLUNAYAEIJYXRB-VYOQERLCSA-N,C20H32O3,320.2351,-,-,Compound_1444,Spectra_1444
1445,10485662,CAS_RN: 10485-66-2,4-Nitrocatechol sulfate,C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O,"InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)",XMCCOOONGGUOLA-UHFFFAOYSA-N,C6H5NO7S,234.9787,DTXSID50146785,DTXSID50146785,Compound_1445,Spectra_1445
1446,25892631,CAS_RN: 25892-63-1,4-Methylumbelliferyl sulfate,CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)O,"InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)",FUYLLJCBCKRIAL-UHFFFAOYSA-N,C10H8O6S,256.0042,DTXSID60864564,DTXSID60864564,Compound_1446,Spectra_1446
1447,128392,CAS_RN: 128-39-2,"2,6-di-tert-Butylphenol",CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O,"InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3",DKCPKDPYUFEZCP-UHFFFAOYSA-N,C14H22O,206.1671,DTXSID6027052,DTXSID6027052,Compound_1447,Spectra_1447
1448,1518849,CAS_RN: 1518-84-9,2-Cyclopentylphenol,C1CCC(C1)C2=CC=CC=C2O,"InChI=1S/C11H14O/c12-11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9,12H,1-2,5-6H2",JHEKSKQMOBLXQS-UHFFFAOYSA-N,C11H14O,162.1045,DTXSID20164875,DTXSID20164875,Compound_1448,Spectra_1448
1449,88186,CAS_RN: 88-18-6,2-tert-Butylphenol,CC(C)(C)C1=CC=CC=C1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",WJQOZHYUIDYNHM-UHFFFAOYSA-N,C10H14O,150.1045,DTXSID2026525,DTXSID2026525,Compound_1449,Spectra_1449
1450,79551863,CAS_RN: 79551-86-3,"20-Hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoic acid",C(CCC=CCC=CCC=CCC=CCCCC(=O)O)CCO,"InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-",NNDIXBJHNLFJJP-DTLRTWKJSA-N,C20H32O3,320.2351,-,-,Compound_1450,Spectra_1450
1451,32222063,CAS_RN: 32222-06-3,Calcitriol,C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)/CCC[C@]12C,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1",GMRQFYUYWCNGIN-NKMMMXOESA-N,C27H44O3,416.3290,DTXSID5022722,DTXSID5022722,Compound_1451,Spectra_1451
1452,88266,CAS_RN: 88-26-6,"3,5-di-tert-Butyl-4-hydroxybenzyl alcohol",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO,"InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3",HNURKXXMYARGAY-UHFFFAOYSA-N,C15H24O2,236.1776,DTXSID7020211,DTXSID7020211,Compound_1452,Spectra_1452
1453,123931408,CAS_RN: 123931-40-8,"11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid",CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O,"InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-",DXOYQVHGIODESM-KROJNAHFSA-N,C20H32O3,320.2351,-,-,Compound_1453,Spectra_1453
1454,121006,CAS_RN: 121-00-6,3-tert-Butyl-4-hydroxyanisole,CC(C)(C)C1=C(C=CC(=C1)OC)O,"InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3",MRBKEAMVRSLQPH-UHFFFAOYSA-N,C11H16O2,180.1150,DTXSID7040788,DTXSID7040788,Compound_1454,Spectra_1454
1455,34290578,CAS_RN: 34290-57-8,"Phosphatidylinositol-1,2-dipalmitoyl",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC,"InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36-,37-,38+,39-,40-,41-/m1/s1",IBUKXRINTKQBRQ-KCKFLZCVSA-N,C41H79O13P,810.5258,-,-,Compound_1455,Spectra_1455
1456,585342,CAS_RN: 585-34-2,3-tert-Butylphenol,CC(C)(C)C1=CC(=CC=C1)O,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",CYEKUDPFXBLGHH-UHFFFAOYSA-N,C10H14O,150.1045,DTXSID9044825,DTXSID9044825,Compound_1456,Spectra_1456
1457,1150909,CAS_RN: 1150-90-9,"Estra-1(10),2,4,16-tetraen-3-ol",CC12CCC3C(C1CC=C2)CCC4=C3C=CC(=C4)O,"InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1",CRMOMCHYBNOFIV-BDXSIMOUSA-N,C18H22O,254.1671,-,-,Compound_1457,Spectra_1457
1458,92886,CAS_RN: 92-88-6,"4,4'-Dihydroxybiphenyl",C1=CC(=CC=C1C2=CC=C(C=C2)O)O,"InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H",VCCBEIPGXKNHFW-UHFFFAOYSA-N,C12H10O2,186.0681,DTXSID1029120,DTXSID1029120,Compound_1458,Spectra_1458
1459,599644,CAS_RN: 599-64-4,4-Cumylphenol,CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)O,"InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3",QBDSZLJBMIMQRS-UHFFFAOYSA-N,C15H16O,212.1201,DTXSID3022536,DTXSID3022536,Compound_1459,Spectra_1459
1460,1518838,CAS_RN: 1518-83-8,4-Cyclopentylphenol,C1CCC(C1)C2=CC=C(C=C2)O,"InChI=1S/C11H14O/c12-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9,12H,1-4H2",SNBKPVVDUBFDEJ-UHFFFAOYSA-N,C11H14O,162.1045,DTXSID60164874,DTXSID60164874,Compound_1460,Spectra_1460
1461,696639,CAS_RN: 696-63-9,4-Methoxythiophenol,COC1=CC=C(C=C1)S,"InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3",NIFAOMSJMGEFTQ-UHFFFAOYSA-N,C7H8OS,140.0296,DTXSID60219873,DTXSID60219873,Compound_1461,Spectra_1461
1462,17540759,CAS_RN: 17540-75-9,"2,6-di-tert-Butyl-4-sec-butylphenol",CCC(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,"InChI=1S/C18H30O/c1-9-12(2)13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h10-12,19H,9H2,1-8H3",BFZOTKYPSZSDEV-UHFFFAOYSA-N,C18H30O,262.2297,DTXSID8029315,DTXSID8029315,Compound_1462,Spectra_1462
1463,98544,CAS_RN: 98-54-4,4-tert-butylphenol,CC(C)(C)C1=CC=C(C=C1)O,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",QHPQWRBYOIRBIT-UHFFFAOYSA-N,C10H14O,150.1045,DTXSID1020221,DTXSID1020221,Compound_1463,Spectra_1463
1464,321142,CAS_RN: 321-14-2,5-Chlorosalicylic acid,C1=CC(=C(C=C1Cl)C(=O)O)O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",NKBASRXWGAGQDP-UHFFFAOYSA-N,C7H5ClO3,171.9927,DTXSID7059806,DTXSID7059806,Compound_1464,Spectra_1464
1465,103213463,CAS_RN: 103213-46-3,D-Fructose 1-phosphate,C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O,"InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1",RHKKZBWRNHGJEZ-ARQDHWQXSA-N,C6H13O9P,260.0297,-,-,Compound_1465,Spectra_1465
1466,643130,CAS_RN: 643-13-0,β-D-Fructose 6-phosphate,C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O,"InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1",BGWGXPAPYGQALX-ARQDHWQXSA-N,C6H13O9P,260.0297,DTXSID90889361,DTXSID90889361,Compound_1466,Spectra_1466
1467,56735,CAS_RN: 56-73-5,D-Glucose 6-phosphate,C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O,"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1",NBSCHQHZLSJFNQ-GASJEMHNSA-N,C6H13O9P,260.0297,-,-,Compound_1467,Spectra_1467
1468,28166418,CAS_RN: 28166-41-8,α-Cyano-4-hydroxycinnamic acid,C1=CC(=CC=C1C=C(C#N)C(=O)O)O,"InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+",AFVLVVWMAFSXCK-VMPITWQZSA-N,C10H7NO3,189.0426,-,-,Compound_1468,Spectra_1468
1469,57501,CAS_RN: 57-50-1,Sucrose,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",CZMRCDWAGMRECN-UGDNZRGBSA-N,C12H22O11,342.1162,DTXSID2021288,DTXSID2021288,Compound_1469,Spectra_1469
1470,620928,CAS_RN: 620-92-8,Bis(4-hydroxyphenyl)methane,C1=CC(=CC=C1CC2=CC=C(C=C2)O)O,"InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2",PXKLMJQFEQBVLD-UHFFFAOYSA-N,C13H12O2,200.0837,DTXSID9022445,DTXSID9022445,Compound_1470,Spectra_1470
1471,121346,CAS_RN: 121-34-6,Vanillic acid,COC1=C(C=CC(=C1)C(=O)O)O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",WKOLLVMJNQIZCI-UHFFFAOYSA-N,C8H8O4,168.0423,DTXSID6059522,DTXSID6059522,Compound_1471,Spectra_1471
1472,482359,CAS_RN: 482-35-9,Quercetin-3β-D-glucoside,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1",OVSQVDMCBVZWGM-QSOFNFLRSA-N,C21H20O12,464.0955,-,-,Compound_1472,Spectra_1472
1473,1071234,CAS_RN: 1071-23-4,O-Phosphorylethanolamine,C(COP(=O)(O)O)N,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",SUHOOTKUPISOBE-UHFFFAOYSA-N,C2H8NO4P,141.0191,DTXSID5061453,DTXSID5061453,Compound_1473,Spectra_1473
1474,65528985,CAS_RN: 65528-98-5,Oleoyl-L-α-lysophosphatidic acid,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O,"InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1",WRGQSWVCFNIUNZ-GDCKJWNLSA-N,C21H41O7P,436.2590,-,-,Compound_1474,Spectra_1474
1475,53576,CAS_RN: 53-57-6,NADPH,C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O,"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",ACFIXJIJDZMPPO-NNYOXOHSSA-N,C21H30N7O17P3,745.0911,-,-,Compound_1475,Spectra_1475
1476,45233430,CAS_RN: 45233-43-0,N-Acetyl-D-galactosamine 4-sulfate,CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O,"InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1",WHCJUIFHMJFEFZ-UIAUGNHASA-N,C8H15NO9S,301.0468,-,-,Compound_1476,Spectra_1476
1477,80057,CAS_RN: 80-05-7,Bisphenol A,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,"InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3",IISBACLAFKSPIT-UHFFFAOYSA-N,C15H16O2,228.1150,DTXSID7020182,DTXSID7020182,Compound_1477,Spectra_1477
1478,57487,CAS_RN: 57-48-7,D-(-)-Fructose,C(C1C(C(C(O1)(CO)O)O)O)O,"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1",RFSUNEUAIZKAJO-ARQDHWQXSA-N,C6H12O6,180.0634,DTXSID5023081,DTXSID5023081,Compound_1478,Spectra_1478
1479,25249563,CAS_RN: 25249-56-3,N-Acetyl-α-D-glucosamine 1-phosphate,CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O,"InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1",FZLJPEPAYPUMMR-FMDGEEDCSA-N,C8H16NO9P,301.0563,DTXSID00179902,DTXSID00179902,Compound_1479,Spectra_1479
1480,54831208,CAS_RN: 54831-20-8,N-Acetyl-D-alloisoleucine,CCC(C)C(C(=O)O)NC(=O)C,"InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7+/m0/s1",JDTWZSUNGHMMJM-CAHLUQPWSA-N,C8H15NO3,173.1052,DTXSID80879251,DTXSID80879251,Compound_1480,Spectra_1480
1481,99207,CAS_RN: 99-20-7,"α,α-Trehalose",C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",HDTRYLNUVZCQOY-LIZSDCNHSA-N,C12H22O11,342.1162,DTXSID3048102,DTXSID3048102,Compound_1481,Spectra_1481
1482,20830755,CAS_RN: 20830-75-5,Digoxin,C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H]([C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)O)C1)O)O,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1",LTMHDMANZUZIPE-PUGKRICDSA-N,C41H64O14,780.4296,DTXSID5022934,DTXSID5022934,Compound_1482,Spectra_1482
1483,6892688,CAS_RN: 6892-68-8,DL-Dithiothreitol,C(C(C(CS)O)O)S,"InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2",VHJLVAABSRFDPM-UHFFFAOYSA-N,C4H10O2S2,154.0122,DTXSID80859811,DTXSID80859811,Compound_1483,Spectra_1483
1484,25155300,CAS_RN: 25155-30-0,4-Dodecylbenzenesulfonate,CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-],"InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)/p-1",KWXICGTUELOLSQ-UHFFFAOYSA-M,C18H30O3S,326.1916,-,-,Compound_1484,Spectra_1484
1485,17685040,CAS_RN: 17685-04-0,Ethyl-β-D-glucuronide,CCO[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1",IWJBVMJWSPZNJH-UQGZVRACSA-N,C8H14O7,222.0740,-,-,Compound_1485,Spectra_1485
1486,591811,CAS_RN: 591-81-1,4-Hydroxybutyric acid (GHB),C(CC(=O)O)CO,"InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)",SJZRECIVHVDYJC-UHFFFAOYSA-N,C4H8O3,104.0473,DTXSID2074740,DTXSID2074740,Compound_1486,Spectra_1486
1487,15839700,CAS_RN: 15839-70-0,Guanosine 5'-diphospho-ß-L-fucose,CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O)O,"InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1",LQEBEXMHBLQMDB-JGQUBWHWSA-N,C16H25N5O15P2,589.0822,-,-,Compound_1487,Spectra_1487
1488,3123679,CAS_RN: 3123-67-9,Guanosine 5'-diphospho-D-mannose,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N,"InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1",MVMSCBBUIHUTGJ-GDJBGNAASA-N,C16H25N5O16P2,605.0772,-,-,Compound_1488,Spectra_1488
1489,57034,CAS_RN: 57-03-4,Glycerol 3-phosphate,C(C(COP(=O)(O)O)O)O,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",AWUCVROLDVIAJX-UHFFFAOYSA-N,C3H9O6P,172.0137,DTXSID6023105,DTXSID6023105,Compound_1489,Spectra_1489
1490,1724023,CAS_RN: 1724-02-3,Glutaconic acid,C(C=CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+",XVOUMQNXTGKGMA-OWOJBTEDSA-N,C5H6O4,130.0266,-,-,Compound_1490,Spectra_1490
1491,127651,CAS_RN: 127-65-1,Chloramine T,CC1=CC=C(C=C1)S(=O)(=O)NCl,"InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3",NXTVQNIVUKXOIL-UHFFFAOYSA-N,C7H8ClNO2S,204.9964,DTXSID9047627,DTXSID9047627,Compound_1491,Spectra_1491
1492,149326,CAS_RN: 149-32-6,Meso-erythritol,C(C(C(CO)O)O)O,"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2",UNXHWFMMPAWVPI-UHFFFAOYSA-N,C4H10O4,122.0579,-,-,Compound_1492,Spectra_1492
1493,26159319,CAS_RN: 26159-31-9,Naproxen,CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O,"InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)",CMWTZPSULFXXJA-UHFFFAOYSA-N,C14H14O3,230.0943,-,-,Compound_1493,Spectra_1493
1494,91510621,CAS_RN: 91510-62-1,Galacturonic acid,C(=O)C(C(C(C(C(=O)O)O)O)O)O,"InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1",IAJILQKETJEXLJ-RSJOWCBRSA-N,C6H10O7,194.0427,DTXSID2042646,DTXSID2042646,Compound_1494,Spectra_1494
1495,41889456,CAS_RN: 41889-45-6,Norbenzoylecgonine,C1CC2C(C(CC1N2)OC(=O)C3=CC=CC=C3)C(=O)O,"InChI=1S/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m0/s1",CMYJDRSCSOXYHG-QNWHQSFQSA-N,C15H17NO4,275.1158,-,-,Compound_1495,Spectra_1495
1496,138523,CAS_RN: 138-52-3,D-(-)-Salicin,C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",NGFMICBWJRZIBI-UJPOAAIJSA-N,C13H18O7,286.1053,DTXSID10883326,DTXSID10883326,Compound_1496,Spectra_1496
1497,99945,CAS_RN: 99-94-5,4-Toluic acid,CC1=CC=C(C=C1)C(=O)O,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",LPNBBFKOUUSUDB-UHFFFAOYSA-N,C8H8O2,136.0524,DTXSID6021618,DTXSID6021618,Compound_1497,Spectra_1497
1498,87730,CAS_RN: 87-73-0,D-Saccharic acid,C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1",DSLZVSRJTYRBFB-LLEIAEIESA-N,C6H10O8,210.0376,DTXSID60859455,DTXSID60859455,Compound_1498,Spectra_1498
1499,100210,CAS_RN: 100-21-0,Terephthalic acid,C1=CC(=CC=C1C(=O)O)C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",KKEYFWRCBNTPAC-UHFFFAOYSA-N,C8H6O4,166.0266,DTXSID6026080,DTXSID6026080,Compound_1499,Spectra_1499
1500,638539,CAS_RN: 638-53-9,Tridecylic acid,CCCCCCCCCCCCC(=O)O,"InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)",SZHOJFHSIKHZHA-UHFFFAOYSA-N,C13H26O2,214.1933,DTXSID4021684,DTXSID4021684,Compound_1500,Spectra_1500
1501,15806481,CAS_RN: 15806-48-1,D-Mannitol 1-phosphate,C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O,"InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1",GACTWZZMVMUKNG-KVTDHHQDSA-N,C6H15O9P,262.0454,-,-,Compound_1501,Spectra_1501
1502,NULL,CAS_RN: NULL,"D-myo-Inositol 1,4-bisphosphate",C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O,"InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5?,6?/m1/s1",PELZSPZCXGTUMR-MBEOBJKWSA-N,C6H14O12P2,339.9960,-,-,Compound_1502,Spectra_1502
1503,2646357,CAS_RN: 2646-35-7,D-Sedoheptulose 7-phosphate,C(C1C(C(C(C(O1)(CO)O)O)O)O)OP(=O)(O)O,"InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7?/m1/s1",CBIDVWSRUUODHL-QTSLKERKSA-N,C7H15O10P,290.0403,-,-,Compound_1503,Spectra_1503
1504,4212651,CAS_RN: 4212-65-1,D-Xylulose 5-phosphate,C(C(C(C(=O)CO)O)O)OP(=O)(O)O,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1",FNZLKVNUWIIPSJ-RFZPGFLSSA-N,C5H11O8P,230.0192,-,-,Compound_1504,Spectra_1504
1505,512696,CAS_RN: 512-69-6,D-Raffinose,C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,C18H32O16,504.1690,DTXSID8041111,DTXSID8041111,Compound_1505,Spectra_1505
1506,14075004,CAS_RN: 14075-00-4,D-Ribose-1-phosphate,C(C1C(C(C(O1)OP(=O)(O)O)O)O)O,"InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1",YXJDFQJKERBOBM-TXICZTDVSA-N,C5H11O8P,230.0192,-,-,Compound_1506,Spectra_1506
1507,524958,CAS_RN: 524-95-8,2-Aminoethyl diphenylborinate,B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN,"InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2",BLZVCIGGICSWIG-UHFFFAOYSA-N,C14H16BNO,224.1361,DTXSID0040389,DTXSID0040389,Compound_1507,Spectra_1507
1508,50903996,CAS_RN: 50903-99-6,Methyl N5-(N-nitrocarbamimidoyl)-L-ornithinate,COC(=O)C(CCCN=C(N)N[N+](=O)[O-])N,"InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1",KCWZGJVSDFYRIX-YFKPBYRVSA-N,C7H15N5O4,233.1124,DTXSID5040540,DTXSID5040540,Compound_1508,Spectra_1508
1509,93841339,CAS_RN: 93841-33-9,2'-Deoxyinosine 5'-monophosphate,C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)O)O,"InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1",PHNGFPPXDJJADG-RRKCRQDMSA-N,C10H13N4O7P,332.0522,-,-,Compound_1509,Spectra_1509
1510,5315797,CAS_RN: 5315-79-7,1-Pyrenol,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O,"InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H",BIJNHUAPTJVVNQ-UHFFFAOYSA-N,C16H10O,218.0732,DTXSID1038298,DTXSID1038298,Compound_1510,Spectra_1510
1511,7685509,CAS_RN: 7685-50-9,2-Deoxyribose 5-phosphate,C1C(C(OC1O)COP(=O)(O)O)O,"InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1",KKZFLSZAWCYPOC-VPENINKCSA-N,C5H11O7P,214.0242,-,-,Compound_1511,Spectra_1511
1512,882097,CAS_RN: 882-09-7,Clofibric acid,CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl,"InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)",TXCGAZHTZHNUAI-UHFFFAOYSA-N,C10H11ClO3,214.0397,DTXSID1040661,DTXSID1040661,Compound_1512,Spectra_1512
1513,2516930,CAS_RN: 2516-93-0,2-Butoxyacetic acid,CCCCOCC(=O)O,"InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)",AJQOASGWDCBKCJ-UHFFFAOYSA-N,C6H12O3,132.0786,DTXSID0050392,DTXSID0050392,Compound_1513,Spectra_1513
1514,17090798,CAS_RN: 17090-79-8,Monensin,CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C,"InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1",GAOZTHIDHYLHMS-KEOBGNEYSA-N,C36H62O11,670.4292,DTXSID4048561,DTXSID4048561,Compound_1514,Spectra_1514
1515,362050,CAS_RN: 362-05-0,2-Hydroxyestradiol,CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)O)O,"InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1",DILDHNKDVHLEQB-XSSYPUMDSA-N,C18H24O3,288.1725,DTXSID3022372,DTXSID3022372,Compound_1515,Spectra_1515
1516,3633598,CAS_RN: 3633-59-8,3'-Dephosphocoenzyme A,CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C(C(=O)NCCC(=O)NCCS)O,"InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1",KDTSHFARGAKYJN-IBOSZNHHSA-N,C21H35N7O13P2S,687.1489,-,-,Compound_1516,Spectra_1516
1517,54319,CAS_RN: 54-31-9,Furosemide,C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl,"InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)",ZZUFCTLCJUWOSV-UHFFFAOYSA-N,C12H11ClN2O5S,330.0077,DTXSID6020648,DTXSID6020648,Compound_1517,Spectra_1517
1518,497767,CAS_RN: 497-76-7,Arbutin,C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",BJRNKVDFDLYUGJ-RMPHRYRLSA-N,C12H16O7,272.0896,DTXSID7040152,DTXSID7040152,Compound_1518,Spectra_1518
1519,85325,CAS_RN: 85-32-5,Guanosine monophosphate (GMP),C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=O)N,"InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",RQFCJASXJCIDSX-UUOKFMHZSA-N,C10H14N5O8P,363.0580,DTXSID9044295,DTXSID9044295,Compound_1519,Spectra_1519
1520,2147617,CAS_RN: 2147-61-7,Hydroxykynurenine,C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N,"InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)",VCKPUUFAIGNJHC-UHFFFAOYSA-N,C10H12N2O4,224.0797,-,-,Compound_1520,Spectra_1520
1521,3337620,CAS_RN: 3337-62-0,"3,5-Dibromo-4-hydroxybenzoic acid",C1=C(C=C(C(=C1Br)O)Br)C(=O)O,"InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)",PHWAJJWKNLWZGJ-UHFFFAOYSA-N,C7H4Br2O3,293.8527,DTXSID4041656,DTXSID4041656,Compound_1521,Spectra_1521
1522,3739386,CAS_RN: 3739-38-6,3-Phenoxybenzoic acid,C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O,"InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)",NXTDJHZGHOFSQG-UHFFFAOYSA-N,C13H10O3,214.0630,DTXSID1038321,DTXSID1038321,Compound_1522,Spectra_1522
1523,402459,CAS_RN: 402-45-9,4-Trifluoromethylphenol,C1=CC(=CC=C1C(F)(F)F)O,"InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H",BAYGVMXZJBFEMB-UHFFFAOYSA-N,C7H5F3O,162.0292,DTXSID2075392,DTXSID2075392,Compound_1523,Spectra_1523
1524,88191484,CAS_RN: 88191-48-4,Catechin,C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2",PFTAWBLQPZVEMU-UHFFFAOYSA-N,C15H14O6,290.0790,-,-,Compound_1524,Spectra_1524
1525,585842,CAS_RN: 585-84-2,cis-Aconitic acid,C(/C(=C/C(=O)O)/C(=O)O)C(=O)O,"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-",GTZCVFVGUGFEME-IWQZZHSRSA-N,C6H6O6,174.0164,DTXSID30883449,DTXSID30883449,Compound_1525,Spectra_1525
1526,488824,CAS_RN: 488-82-4,D-(+)-Arabitol,C(C(C(C(CO)O)O)O)O,"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1",HEBKCHPVOIAQTA-QWWZWVQMSA-N,C5H12O5,152.0685,DTXSID4045979,DTXSID4045979,Compound_1526,Spectra_1526
1527,69658,CAS_RN: 69-65-8,D-(-)-Mannitol,C(C(C(C(C(CO)O)O)O)O)O,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1",FBPFZTCFMRRESA-KVTDHHQDSA-N,C6H14O6,182.0790,DTXSID1023235,DTXSID1023235,Compound_1527,Spectra_1527
1528,3672159,CAS_RN: 3672-15-9,D-Mannose 6-phosphate,C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O,"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1",NBSCHQHZLSJFNQ-PQMKYFCFSA-N,C6H13O9P,260.0297,-,-,Compound_1528,Spectra_1528
1529,4151193,CAS_RN: 4151-19-3,D-Ribulose 5-phosphate,C(C(C(C(=O)CO)O)O)OP(=O)(O)O,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1",FNZLKVNUWIIPSJ-UHNVWZDZSA-N,C5H11O8P,230.0192,-,-,Compound_1529,Spectra_1529
1530,576363,CAS_RN: 576-36-3,Galactonic acid,C(C(C(C(C(C(=O)O)O)O)O)O)O,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1",RGHNJXZEOKUKBD-MGCNEYSASA-N,C6H12O7,196.0583,-,-,Compound_1530,Spectra_1530
1531,2255143,CAS_RN: 2255-14-3,Galactose 1-phosphate,C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O,"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1",HXXFSFRBOHSIMQ-FPRJBGLDSA-N,C6H13O9P,260.0297,DTXSID80177082,DTXSID80177082,Compound_1531,Spectra_1531
1532,59563,CAS_RN: 59-56-3,Glucose 1-phosphate,C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O,"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",HXXFSFRBOHSIMQ-VFUOTHLCSA-N,C6H13O9P,260.0297,DTXSID90889321,DTXSID90889321,Compound_1532,Spectra_1532
1533,33665906,CAS_RN: 33665-90-6,Acesulfame,CC1=CC(=O)NS(=O)(=O)O1,"InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)",YGCFIWIQZPHFLU-UHFFFAOYSA-N,C4H5NO4S,162.9939,DTXSID0048006,DTXSID0048006,Compound_1533,Spectra_1533
1534,5750572,CAS_RN: 5750-57-2,Guanosine 5'-diphosphoglucose,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N,"InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1",MVMSCBBUIHUTGJ-LRJDVEEWSA-N,C16H25N5O16P2,605.0772,-,-,Compound_1534,Spectra_1534
1535,498248,CAS_RN: 498-24-8,Mesaconic acid,CC(=CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+",HNEGQIOMVPPMNR-NSCUHMNNSA-N,C5H6O4,130.0266,DTXSID10883407,DTXSID10883407,Compound_1535,Spectra_1535
1536,45951459,CAS_RN: 45951-45-9,Cyclamic acid,C1CCC(CC1)NS(=O)(=O)O,"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)",HCAJEUSONLESMK-UHFFFAOYSA-N,C6H13NO3S,179.0616,DTXSID5041809,DTXSID5041809,Compound_1536,Spectra_1536
1537,6485401,CAS_RN: 6485-40-1,L-(-)-Carvone,CC1=CCC(CC1=O)C(=C)C,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1",ULDHMXUKGWMISQ-SECBINFHSA-N,C10H14O,150.1045,DTXSID7041413,DTXSID7041413,Compound_1537,Spectra_1537
1538,87967,CAS_RN: 87-96-7,L(-)-Fucose,CC1C(C(C(C(O1)O)O)O)O,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1",SHZGCJCMOBCMKK-DHVFOXMCSA-N,C6H12O5,164.0685,-,-,Compound_1538,Spectra_1538
1539,1492246,CAS_RN: 1492-24-6,L(+)-2-Aminobutyric acid,CCC(C(=O)O)N,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",QWCKQJZIFLGMSD-VKHMYHEASA-N,C4H9NO2,103.0633,DTXSID10883684,DTXSID10883684,Compound_1539,Spectra_1539
1540,4350098,CAS_RN: 4350-09-8,L-5-Hydroxytryptophan,C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N,"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1",LDCYZAJDBXYCGN-VIFPVBQESA-N,C11H12N2O3,220.0848,DTXSID1025437,DTXSID1025437,Compound_1540,Spectra_1540
1541,15667217,CAS_RN: 15667-21-7,"Erythrono-1,4-lactone",C1C(C(C(=O)O1)O)O,"InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2",SGMJBNSHAZVGMC-UHFFFAOYSA-N,C4H6O4,118.0266,-,-,Compound_1541,Spectra_1541
1542,52904,CAS_RN: 52-90-4,L-Cysteine,C(C(C(=O)O)N)S,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",XUJNEKJLAYXESH-REOHCLBHSA-N,C3H7NO2S,121.0197,DTXSID8022876,DTXSID8022876,Compound_1542,Spectra_1542
1543,5988192,CAS_RN: 5988-19-2,L-Dihydroorotic acid,C1C(NC(=O)NC1=O)C(=O)O,"InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1",UFIVEPVSAGBUSI-REOHCLBHSA-N,C5H6N2O4,158.0328,DTXSID30331399,DTXSID30331399,Compound_1543,Spectra_1543
1544,63683,CAS_RN: 63-68-3,L-(-)-Methionine,CSCCC(C(=O)O)N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",FFEARJCKVFRZRR-BYPYZUCNSA-N,C5H11NO2S,149.0510,DTXSID5040548,DTXSID5040548,Compound_1544,Spectra_1544
1545,120068362,CAS_RN: 120068-36-2,Fipronil sulfone,C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F,"InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2",LGHZJDKSVUTELU-UHFFFAOYSA-N,C12H4Cl2F6N4O2S,451.9336,DTXSID6074750,DTXSID6074750,Compound_1545,Spectra_1545
1546,79622596,CAS_RN: 79622-59-6,Fluazinam,C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,"InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)",UZCGKGPEKUCDTF-UHFFFAOYSA-N,C13H4Cl2F6N4O4,463.9514,DTXSID7032551,DTXSID7032551,Compound_1546,Spectra_1546
1547,172960622,CAS_RN: 172960-62-2,Metazachlor-ESA,Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C,"InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)",IPVCSECPEVHQOV-UHFFFAOYSA-N,C14H17N3O4S,323.0940,-,-,Compound_1547,Spectra_1547
1548,93765,CAS_RN: 93-76-5,"2,4,5-Trichlorophenoxyacetic acid",C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",SMYMJHWAQXWPDB-UHFFFAOYSA-N,C8H5Cl3O3,253.9304,DTXSID5021388,DTXSID5021388,Compound_1548,Spectra_1548
1549,24341308,CAS_RN: 24341-30-8,N4-Acetylsulfadimethoxin,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=CC(=N2)OC)OC,"InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)",DQWIIKBKAIPUPY-UHFFFAOYSA-N,C14H16N4O5S,352.0841,DTXSID90891444,DTXSID90891444,Compound_1549,Spectra_1549
1550,94757,CAS_RN: 94-75-7,"2,4-Dichlorophenoxyacetic acid",C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",OVSKIKFHRZPJSS-UHFFFAOYSA-N,C8H6Cl2O3,219.9694,DTXSID0020442,DTXSID0020442,Compound_1550,Spectra_1550
1551,120365,CAS_RN: 120-36-5,"2,4-Dichlorophenoxypropionic acid",CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,"InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)",MZHCENGPTKEIGP-UHFFFAOYSA-N,C9H8Cl2O3,233.9850,DTXSID0020440,DTXSID0020440,Compound_1551,Spectra_1551
1552,534521,CAS_RN: 534-52-1,"2-Methyl-4,6-dinitrophenol",CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3",ZXVONLUNISGICL-UHFFFAOYSA-N,C7H6N2O5,198.0277,DTXSID1022053,DTXSID1022053,Compound_1552,Spectra_1552
1553,623145573,CAS_RN: 623145-57-3,2-NP-AHD,C1C(=O)N(C(=O)N1)N=CC2=CC=CC=C2[N+](=O)[O-],"InChI=1S/C10H8N4O4/c15-9-6-11-10(16)13(9)12-5-7-3-1-2-4-8(7)14(17)18/h1-5H,6H2,(H,11,16)/b12-5+",VSOZEYRXXBLHJE-LFYBBSHMSA-N,C10H8N4O4,248.0546,-,-,Compound_1553,Spectra_1553
1554,127764,CAS_RN: 127-76-4,N4-Acetylsulfathiazol,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2,"InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)",KXNXWINFSDKMHD-UHFFFAOYSA-N,C11H11N3O3S2,297.0242,DTXSID40891439,DTXSID40891439,Compound_1554,Spectra_1554
1555,183193591,CAS_RN: 183193-59-1,2-NP-AMOZ,C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=CC=C3[N+](=O)[O-],"InChI=1S/C15H18N4O5/c20-15-18(11-13(24-15)10-17-5-7-23-8-6-17)16-9-12-3-1-2-4-14(12)19(21)22/h1-4,9,13H,5-8,10-11H2/b16-9+",PCYAMVONOKWOLP-CXUHLZMHSA-N,C15H18N4O5,334.1277,-,-,Compound_1555,Spectra_1555
1556,19687731,CAS_RN: 19687-73-1,2-NP-AOZ,C1COC(=O)N1N=CC2=CC=CC=C2[N+](=O)[O-],"InChI=1S/C10H9N3O4/c14-10-12(5-6-17-10)11-7-8-3-1-2-4-9(8)13(15)16/h1-4,7H,5-6H2/b11-7+",OHYXOGZWSSNLON-YRNVUSSQSA-N,C10H9N3O4,235.0593,-,-,Compound_1556,Spectra_1556
1557,16004436,CAS_RN: 16004-43-6,2-NP-SEM,C1=CC=C(C(=C1)C=NNC(=O)N)[N+](=O)[O-],"InChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/b10-5+",OEOKLBSECDAYSM-BJMVGYQFSA-N,C8H8N4O3,208.0596,-,-,Compound_1557,Spectra_1557
1558,127742,CAS_RN: 127-74-2,N4-Acetylsulfadiazine,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2,"InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)",NJIZUWGMNCUKGU-UHFFFAOYSA-N,C12H12N4O3S,292.0630,DTXSID00155362,DTXSID00155362,Compound_1558,Spectra_1558
1559,2686999,CAS_RN: 2686-99-9,"3,4,5-Trimethacarb",CC1=CC(=CC(=C1C)C)OC(=O)NC,"InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)",AUQAUAIUNJIIEP-UHFFFAOYSA-N,C11H15NO2,193.1103,DTXSID1040322,DTXSID1040322,Compound_1559,Spectra_1559
1560,36822114,CAS_RN: 36822-11-4,6-Phenyl-2-thiouracil,C1=CC=C(C=C1)C2=CC(=O)NC(=S)N2,"InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)",XEKNACRTWJHOCE-UHFFFAOYSA-N,C10H8N2OS,204.0357,DTXSID80190291,DTXSID80190291,Compound_1560,Spectra_1560
1561,50594666,CAS_RN: 50594-66-6,Acifluorfen,C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,"InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)",NUFNQYOELLVIPL-UHFFFAOYSA-N,C14H7ClF3NO5,360.9965,DTXSID0020022,DTXSID0020022,Compound_1561,Spectra_1561
1562,50594666,CAS_RN: 50594-66-6,Albendazole sulfone,CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC,"InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",CLSJYOLYMZNKJB-UHFFFAOYSA-N,C12H15N3O4S,297.0783,DTXSID00226167,DTXSID00226167,Compound_1562,Spectra_1562
1563,54029128,CAS_RN: 54029-12-8,Albendazole sulfoxide,CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC,"InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",VXTGHWHFYNYFFV-UHFFFAOYSA-N,C12H15N3O3S,281.0834,DTXSID4057768,DTXSID4057768,Compound_1563,Spectra_1563
1564,11141176,CAS_RN: 11141-17-6,Azadirachtin,CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C,"InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1",FTNJWQUOZFUQQJ-NDAWSKJSSA-N,C35H44O16,720.2629,DTXSID0037497,DTXSID0037497,Compound_1564,Spectra_1564
1565,4658280,CAS_RN: 4658-28-0,Aziprotryne,CC(C)NC1=NC(=NC(=N1)N=[N+]=[N-])SC,"InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)",AFIIBUOYKYSPKB-UHFFFAOYSA-N,C7H11N7S,225.0797,DTXSID3041615,DTXSID3041615,Compound_1565,Spectra_1565
1566,375224,CAS_RN: 375-22-4,Perfluorobutanoic acid,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,"InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)",YPJUNDFVDDCYIH-UHFFFAOYSA-N,C4HF7O2,213.9865,DTXSID4059916,DTXSID4059916,Compound_1566,Spectra_1566
1567,2706903,CAS_RN: 2706-90-3,Perfluoropentanoic acid,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,"InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)",CXZGQIAOTKWCDB-UHFFFAOYSA-N,C5HF9O2,263.9833,DTXSID6062599,DTXSID6062599,Compound_1567,Spectra_1567
1568,307244,CAS_RN: 307-24-4,Perfluorohexanoic acid,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,"InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)",PXUULQAPEKKVAH-UHFFFAOYSA-N,C6HF11O2,313.9801,DTXSID3031862,DTXSID3031862,Compound_1568,Spectra_1568
1569,375859,CAS_RN: 375-85-9,Perfluoroheptanoic acid,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,"InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)",ZWBAMYVPMDSJGQ-UHFFFAOYSA-N,C7HF13O2,363.9769,DTXSID1037303,DTXSID1037303,Compound_1569,Spectra_1569
1570,335671,CAS_RN: 335-67-1,Perfluoroctanoic acid (PFOA),C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,"InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)",SNGREZUHAYWORS-UHFFFAOYSA-N,C8HF15O2,413.9737,DTXSID8031865,DTXSID8031865,Compound_1570,Spectra_1570
1571,375951,CAS_RN: 375-95-1,Perfluorononanoic acid (PFNA),C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,"InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)",UZUFPBIDKMEQEQ-UHFFFAOYSA-N,C9HF17O2,463.9705,DTXSID8031863,DTXSID8031863,Compound_1571,Spectra_1571
1572,2806248,CAS_RN: 2806-24-8,N-[(Heptadecafluorooctyl)sulfonyl]-glycine,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30)",AYLOUUCBACYHAB-UHFFFAOYSA-N,C10H4F17NO4S,556.9590,DTXSID40440941,DTXSID40440941,Compound_1572,Spectra_1572
1573,25057890,CAS_RN: 25057-89-0,Bentazone,CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O,"InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3",ZOMSMJKLGFBRBS-UHFFFAOYSA-N,C10H12N2O3S,240.0569,DTXSID0023901,DTXSID0023901,Compound_1573,Spectra_1573
1574,81093370,CAS_RN: 81093-37-0,Pravastatin,CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O,"InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1",TUZYXOIXSAXUGO-PZAWKZKUSA-N,C23H36O7,424.2461,DTXSID6023498,DTXSID6023498,Compound_1574,Spectra_1574
1575,82692442,CAS_RN: 82692-44-2,Benzofenap,CC1=CC=C(C=C1)C(=O)COC2=C(C(=NN2C)C)C(=O)C3=C(C(=C(C=C3)Cl)C)Cl,"InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3",JDWQITFHZOBBFE-UHFFFAOYSA-N,C22H20Cl2N2O3,430.0851,DTXSID5058193,DTXSID5058193,Compound_1575,Spectra_1575
1576,1214397,CAS_RN: 1214-39-7,Benzyladenine,C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3,"InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)",NWBJYWHLCVSVIJ-UHFFFAOYSA-N,C12H11N5,225.1014,DTXSID7032630,DTXSID7032630,Compound_1576,Spectra_1576
1577,35597434,CAS_RN: 35597-43-4,Bialaphos,CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCP(=O)(C)O)N,"InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1",GINJFDRNADDBIN-FXQIFTODSA-N,C11H22N3O6P,323.1246,-,-,Compound_1577,Spectra_1577
1578,28434017,CAS_RN: 28434-01-7,Bioresmethrin,CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C,"InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1",VEMKTZHHVJILDY-UXHICEINSA-N,C22H26O3,338.1882,DTXSID2034382,DTXSID2034382,Compound_1578,Spectra_1578
1579,28772567,CAS_RN: 28772-56-7,Bromadiolone,C1=CC=C(C=C1)C(CC(C2=CC=C(C=C2)C3=CC=C(C=C3)Br)O)C4=C(C5=CC=CC=C5OC4=O)O,"InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2",OWNRRUFOJXFKCU-UHFFFAOYSA-N,C30H23BrO4,526.0780,DTXSID9032589,DTXSID9032589,Compound_1579,Spectra_1579
1580,28772567,CAS_RN: 28772-56-7,Bromoxynil,C1=C(C=C(C(=C1Br)O)Br)C#N,"InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",UPMXNNIRAGDFEH-UHFFFAOYSA-N,C7H3Br2NO,274.8581,DTXSID3022162,DTXSID3022162,Compound_1580,Spectra_1580
1581,3042840,CAS_RN: 3042-84-0,Brompyrazon,C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Br,"InChI=1S/C10H8BrN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",ODNZLRLWXRXPOH-UHFFFAOYSA-N,C10H8BrN3O,264.9851,DTXSID1041685,DTXSID1041685,Compound_1581,Spectra_1581
1582,116255482,CAS_RN: 116255-48-2,Bromuconazole,C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br,"InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2",HJJVPARKXDDIQD-UHFFFAOYSA-N,C13H12BrCl2N3O,374.9541,DTXSID9032531,DTXSID9032531,Compound_1582,Spectra_1582
1583,6804075,CAS_RN: 6804-07-5,Carbadox,COC(=O)N/N=C/C1=[N+](C2=CC=CC=C2[N+](=C1)[O-])[O-],"InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6+",OVGGLBAWFMIPPY-WUXMJOGZSA-N,C11H10N4O4,262.0702,DTXSID6043913,DTXSID6043913,Compound_1583,Spectra_1583
1584,25953199,CAS_RN: 25953-19-9,Cefazolin,CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O,"InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1",MLYYVTUWGNIJIB-BXKDBHETSA-N,C14H14N8O4S3,454.0300,DTXSID2022753,DTXSID2022753,Compound_1584,Spectra_1584
1585,80370576,CAS_RN: 80370-57-6,Ceftiofur,CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O,"InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1",ZBHXIWJRIFEVQY-IHMPYVIRSA-N,C19H17N5O7S3,523.0290,DTXSID7046702,DTXSID7046702,Compound_1585,Spectra_1585
1586,94593916,CAS_RN: 94593-91-6,Cinosulfuron,COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)OC,"InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)",WMLPCIHUFDKWJU-UHFFFAOYSA-N,C15H19N5O7S,413.1005,DTXSID5058220,DTXSID5058220,Compound_1586,Spectra_1586
1587,76755,CAS_RN: 76-75-5,Thiopental,CCCC(C)C1(C(=O)NC(=S)NC1=O)CC,"InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",IUJDSEJGGMCXSG-UHFFFAOYSA-N,C11H18N2O2S,242.1089,DTXSID1023653,DTXSID1023653,Compound_1587,Spectra_1587
1588,101100,CAS_RN: 101-10-0,Cloprop,CC(C(=O)O)OC1=CC(=CC=C1)Cl,"InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)",YNTJKQDWYXUTLZ-UHFFFAOYSA-N,C9H9ClO3,200.0240,DTXSID9034232,DTXSID9034232,Compound_1588,Spectra_1588
1589,NULL,CAS_RN: NULL,Coumatetralyl,c1ccc2CC(CCc2c1)c1c(c2ccccc2oc1=O)O,"InChI=1S/C19H16O3/c20-18-15-7-3-4-8-16(15)22-19(21)17(18)14-10-9-12-5-1-2-6-13(12)11-14/h1-8,14,20H,9-11H2",YNFKVAPNXKISEQ-UHFFFAOYSA-N,C19H16O3,292.1099,-,-,Compound_1589,Spectra_1589
1590,535897,CAS_RN: 535-89-7,Crimidine,CC1=CC(=NC(=N1)Cl)N(C)C,"InChI=1S/C7H10ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4H,1-3H3",HJIUPFPIEBPYIE-UHFFFAOYSA-N,C7H10ClN3,171.0563,DTXSID0041800,DTXSID0041800,Compound_1590,Spectra_1590
1591,1134232,CAS_RN: 1134-23-2,Cycloate,CCN(C1CCCCC1)C(=O)SCC,"InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3",DFCAFRGABIXSDS-UHFFFAOYSA-N,C11H21NOS,215.1344,DTXSID6032356,DTXSID6032356,Compound_1591,Spectra_1591
1592,136849155,CAS_RN: 136849-15-5,Cyclosulfamuron,COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)C3CC3)OC,"InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)",OFSLKOLYLQSJPB-UHFFFAOYSA-N,C17H19N5O6S,421.1056,DTXSID0057966,DTXSID0057966,Compound_1592,Spectra_1592
1593,115935,CAS_RN: 115-93-5,Cythioate,COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N,"InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)",BSBSDQUZDZXGFN-UHFFFAOYSA-N,C8H12NO5PS2,296.9895,DTXSID8041828,DTXSID8041828,Compound_1593,Spectra_1593
1594,18507896,CAS_RN: 18507-89-6,Decoquinate,CCCCCCCCCCOC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OCC)OCC,"InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)",JHAYEQICABJSTP-UHFFFAOYSA-N,C24H35NO5,417.2515,DTXSID5046851,DTXSID5046851,Compound_1594,Spectra_1594
1595,126750,CAS_RN: 126-75-0,Demeton,CCOP(=O)(OCC)SCCSCC,"InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3",GRPRVIYRYGLIJU-UHFFFAOYSA-N,C8H19O3PS2,258.0513,DTXSID9037535,DTXSID9037535,Compound_1595,Spectra_1595
1596,17040196,CAS_RN: 17040-19-6,Demeton-S-methyl sulfone,CCS(=O)(=O)CCSP(=O)(OC)OC,"InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3",PZIRJMYRYORVIT-UHFFFAOYSA-N,C6H15O5PS2,262.0099,DTXSID4037582,DTXSID4037582,Compound_1596,Spectra_1596
1597,55456558,CAS_RN: 55456-55-8,Desoxycarbadox,COC(=O)NN=CC1=NC2=CC=CC=C2N=C1,"InChI=1S/C11H10N4O2/c1-17-11(16)15-13-7-8-6-12-9-4-2-3-5-10(9)14-8/h2-7H,1H3,(H,15,16)/b13-7+",SOEMFPLGOUBPJQ-NTUHNPAUSA-N,C11H10N4O2,230.0804,-,-,Compound_1597,Spectra_1597
1598,141037,CAS_RN: 141-03-7,Dibutyl succinate,CCCCOC(=O)CCC(=O)OCCCC,"InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3",YUXIBTJKHLUKBD-UHFFFAOYSA-N,C12H22O4,230.1518,DTXSID7021998,DTXSID7021998,Compound_1598,Spectra_1598
1599,99309,CAS_RN: 99-30-9,Dicloran,C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",BIXZHMJUSMUDOQ-UHFFFAOYSA-N,C6H4Cl2N2O2,205.9650,DTXSID2020426,DTXSID2020426,Compound_1599,Spectra_1599
1600,3116765,CAS_RN: 3116-76-5,Dicloxacillin,CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,"InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1",YFAGHNZHGGCZAX-JKIFEVAISA-N,C19H17Cl2N3O5S,469.0266,DTXSID1022924,DTXSID1022924,Compound_1600,Spectra_1600
1601,5221534,CAS_RN: 5221-53-4,Dimethirimol,CCCCC1=C(NC(=NC1=O)N(C)C)C,"InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15)",CJHXCRMKMMBYJQ-UHFFFAOYSA-N,C11H19N3O,209.1528,DTXSID8041874,DTXSID8041874,Compound_1601,Spectra_1601
1602,88857,CAS_RN: 88-85-7,Dinoseb,CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3",OWZPCEFYPSAJFR-UHFFFAOYSA-N,C10H12N2O5,240.0746,DTXSID3020207,DTXSID3020207,Compound_1602,Spectra_1602
1603,1420071,CAS_RN: 1420-07-1,Dinoterb,CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O,"InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3",IIPZYDQGBIWLBU-UHFFFAOYSA-N,C10H12N2O5,240.0746,DTXSID7041883,DTXSID7041883,Compound_1603,Spectra_1603
1604,2497065,CAS_RN: 2497-06-5,Disulfoton sulfone,CCOP(=S)(OCC)SCCS(=O)(=O)CC,"InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3",BKVJOVPVLOJPKJ-UHFFFAOYSA-N,C8H19O4PS3,306.0183,DTXSID8041901,DTXSID8041901,Compound_1604,Spectra_1604
1605,497563,CAS_RN: 497-56-3,"3,5-Dinitro-o-cresol (DNOC)",CC1=C(C=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3",KSHJAFFDLKPUMT-UHFFFAOYSA-N,C7H6N2O5,198.0277,DTXSID2075423,DTXSID2075423,Compound_1605,Spectra_1605
1606,497563,CAS_RN: 497-56-3,Dodine,CCCCCCCCCCCCN=C(N)N,"InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16)",HILAYQUKKYWPJW-UHFFFAOYSA-N,C13H29N3,227.2361,DTXSID8041907,DTXSID8041907,Compound_1606,Spectra_1606
1607,28057489,CAS_RN: 28057-48-9,trans-D-Allethrin,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,"InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1",ZCVAOQKBXKSDMS-PVAVHDDUSA-N,C19H26O3,302.1882,DTXSID2039336,DTXSID2039336,Compound_1607,Spectra_1607
1608,53380226,CAS_RN: 53380-22-6,Ethiofencarb sulfoxide,CCS(=O)CC1=CC=CC=C1OC(=O)NC,"InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)",OMOLDRXZKFFGJI-UHFFFAOYSA-N,C11H15NO3S,241.0773,-,-,Compound_1608,Spectra_1608
1609,126801589,CAS_RN: 126801-58-9,Ethoxysulfuron,CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,"InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)",UWVKRNOCDUPIDM-UHFFFAOYSA-N,C15H18N4O7S,398.0896,DTXSID1057951,DTXSID1057951,Compound_1609,Spectra_1609
1610,96457,CAS_RN: 96-45-7,Ethylenethiourea,C1CNC(=S)N1,"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",PDQAZBWRQCGBEV-UHFFFAOYSA-N,C3H6N2S,102.0252,DTXSID5020601,DTXSID5020601,Compound_1610,Spectra_1610
1611,41340254,CAS_RN: 41340-25-4,Etodolac,CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O,"InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)",NNYBQONXHNTVIJ-UHFFFAOYSA-N,C17H21NO3,287.1521,DTXSID9020615,DTXSID9020615,Compound_1611,Spectra_1611
1612,140567,CAS_RN: 140-56-7,Fenaminosulf,CN(C)C1=CC=C(C=C1)/N=N/S(=O)(=O)[O-].[Na+],"InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1/b10-9+;",IWDQPCIQCXRBQP-RRABGKBLSA-M,C8H11N3O3S.Na,252.0419,-,-,Compound_1612,Spectra_1612
1613,43210679,CAS_RN: 43210-67-9,Fenbendazole,COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3,"InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)",HDDSHPAODJUKPD-UHFFFAOYSA-N,C15H13N3O2S,299.0728,DTXSID0040672,DTXSID0040672,Compound_1613,Spectra_1613
1614,53716500,CAS_RN: 53716-50-0,Fenbendazole sulfoxide,COC(=O)NC1=NC2=C(N1)C=CC(=C2)S(=O)C3=CC=CC=C3,"InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)",BEZZFPOZAYTVHN-UHFFFAOYSA-N,C15H13N3O3S,315.0678,DTXSID9044112,DTXSID9044112,Compound_1614,Spectra_1614
1615,24691803,CAS_RN: 24691-80-3,Fenfuram,CC1=C(C=CO1)C(=O)NC2=CC=CC=C2,"InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)",JFSPBVWPKOEZCB-UHFFFAOYSA-N,C12H11NO2,201.0790,DTXSID8058035,DTXSID8058035,Compound_1615,Spectra_1615
1616,93721,CAS_RN: 93-72-1,Fenoprop,CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl,"InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)",ZLSWBLPERHFHIS-UHFFFAOYSA-N,C9H7Cl3O3,267.9461,DTXSID0021387,DTXSID0021387,Compound_1616,Spectra_1616
1617,158237071,CAS_RN: 158237-07-1,Fentrazamide,CCN(C1CCCCC1)C(=O)N2C(=O)N(N=N2)C3=CC=CC=C3Cl,"InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3",LLQPHQFNMLZJMP-UHFFFAOYSA-N,C16H20ClN5O2,349.1306,DTXSID8057988,DTXSID8057988,Compound_1617,Spectra_1617
1618,52756226,CAS_RN: 52756-22-6,Flamprop-isopropyl,CC(C)OC(=O)C(C)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2,"InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3",IKVXBIIHQGXQRQ-UHFFFAOYSA-N,C19H19ClFNO3,363.1037,DTXSID6041977,DTXSID6041977,Compound_1618,Spectra_1618
1619,79660723,CAS_RN: 79660-72-3,Fleroxacin,CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F,"InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)",XBJBPGROQZJDOJ-UHFFFAOYSA-N,C17H18F3N3O3,369.1300,DTXSID1046714,DTXSID1046714,Compound_1619,Spectra_1619
1620,73231342,CAS_RN: 73231-34-2,Florfenicol,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O,"InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1",AYIRNRDRBQJXIF-NXEZZACHSA-N,C12H14Cl2FNO4S,357.0005,DTXSID9045500,DTXSID9045500,Compound_1620,Spectra_1620
1621,76639935,CAS_RN: 76639-93-5,Florfenicol amine,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)N)O,"InChI=1S/C10H14FNO3S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-10,13H,6,12H2,1H3/t9-,10-/m1/s1",XLSYLQDVLAXIKK-NXEZZACHSA-N,C10H14FNO3S,247.0678,DTXSID30227460,DTXSID30227460,Compound_1621,Spectra_1621
1622,86811587,CAS_RN: 86811-58-7,Fluazuron,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)F,"InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)",YOWNVPAUWYHLQX-UHFFFAOYSA-N,C20H10Cl2F5N3O3,505.0019,DTXSID1046556,DTXSID1046556,Compound_1622,Spectra_1622
1623,272451657,CAS_RN: 272451-65-7,Flubendiamide,CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=C(C(=CC=C2)I)C(=O)NC(C)(C)CS(=O)(=O)C,"InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)",ZGNITFSDLCMLGI-UHFFFAOYSA-N,C23H22F7IN2O4S,682.0233,DTXSID4047672,DTXSID4047672,Compound_1623,Spectra_1623
1624,37893020,CAS_RN: 37893-02-0,Flubenzimine,FC(F)(F)/N=C/2\S/C(=N\c1ccccc1)N(C\2=N/C(F)(F)F)c3ccccc3,"InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H/b24-15-,25-13+,26-14-",IZFZCMFMJKDHJZ-BANPTERESA-N,C17H10F6N4S,416.0530,DTXSID4058079,DTXSID4058079,Compound_1624,Spectra_1624
1625,101463698,CAS_RN: 101463-69-8,Flufenoxuron,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F,"InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)",RYLHNOVXKPXDIP-UHFFFAOYSA-N,C21H11ClF6N2O3,488.0362,DTXSID1041978,DTXSID1041978,Compound_1625,Spectra_1625
1626,38677859,CAS_RN: 38677-85-9,Flunixin,CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,"InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)",NOOCSNJCXJYGPE-UHFFFAOYSA-N,C14H11F3N2O2,296.0773,DTXSID4048565,DTXSID4048565,Compound_1626,Spectra_1626
1627,106917526,CAS_RN: 106917-52-6,Flusulfamide,C1=CC(=C(C=C1[N+](=O)[O-])Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F,"InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H",GNVDAZSPJWCIQZ-UHFFFAOYSA-N,C13H7Cl2F3N2O4S,413.9456,DTXSID9057929,DTXSID9057929,Compound_1627,Spectra_1627
1628,72178020,CAS_RN: 72178-02-0,Fomesafen,CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],"InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)",BGZZWXTVIYUUEY-UHFFFAOYSA-N,C15H10ClF3N2O6S,437.9900,DTXSID7024112,DTXSID7024112,Compound_1628,Spectra_1628
1629,139913,CAS_RN: 139-91-3,Furaltadone,C1COCCN1CC2CN(C(=O)O2)/N=C/C3=CC=C(O3)[N+](=O)[O-],"InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+",YVQVOQKFMFRVGR-VGOFMYFVSA-N,C13H16N4O6,324.1070,-,-,Compound_1629,Spectra_1629
1630,60568050,CAS_RN: 60568-05-0,Furmecyclox,CC1=CC(=C(O1)C)C(=O)N(C2CCCCC2)OC,"InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3",QTDRLOKFLJJHTG-UHFFFAOYSA-N,C14H21NO3,251.1521,DTXSID2024119,DTXSID2024119,Compound_1630,Spectra_1630
1631,87237487,CAS_RN: 87237-48-7,Haloxyfop-etotyl,CCOCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,"InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3",MIJLZGZLQLAQCM-UHFFFAOYSA-N,C19H19ClF3NO5,433.0904,DTXSID9058492,DTXSID9058492,Compound_1631,Spectra_1631
1632,84162,CAS_RN: 84-16-2,Hexestrol,CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O,"InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3",PBBGSZCBWVPOOL-UHFFFAOYSA-N,C18H22O2,270.1620,-,-,Compound_1632,Spectra_1632
1633,10004441,CAS_RN: 10004-44-1,Hymexazol,CC1=CC(=O)NO1,"InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)",KGVPNLBXJKTABS-UHFFFAOYSA-N,C4H5NO2,99.0320,DTXSID3032622,DTXSID3032622,Compound_1633,Spectra_1633
1634,133904,CAS_RN: 133-90-4,Chloramben,C1=C(C=C(C(=C1N)Cl)C(=O)O)Cl,"InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)",HSSBORCLYSCBJR-UHFFFAOYSA-N,C7H5Cl2NO2,204.9697,DTXSID2020262,DTXSID2020262,Compound_1634,Spectra_1634
1635,56757,CAS_RN: 56-75-7,Chloramphenicol,C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-],"InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1",WIIZWVCIJKGZOK-RKDXNWHRSA-N,C11H12Cl2N2O5,322.0123,DTXSID7020265,DTXSID7020265,Compound_1635,Spectra_1635
1636,999815,CAS_RN: 999-81-5,Chlormequat,C[N+](C)(C)CCCl,"InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1",JUZXDNPBRPUIOR-UHFFFAOYSA-N,C5H13ClN,122.0737,DTXSID4048064,DTXSID4048064,Compound_1636,Spectra_1636
1637,14816207,CAS_RN: 14816-20-7,Chlorphoxim,CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1Cl,"InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3/b15-12+",GQKRUMZWUHSLJF-NTCAYCPXSA-N,C12H14ClN2O3PS,332.0151,-,-,Compound_1637,Spectra_1637
1638,104098488,CAS_RN: 104098-48-8,Imazapic,CC1=CN=C(C(=C1)C(=O)O)C2=NC(C(=O)N2)(C)C(C)C,"InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)",PVSGXWMWNRGTKE-UHFFFAOYSA-N,C14H17N3O3,275.1270,DTXSID5034270,DTXSID5034270,Compound_1638,Spectra_1638
1639,81335775,CAS_RN: 81335-77-5,Imazethapyr,CCC1=CN=C(C(=C1)C(=O)O)C2=NC(C(=O)N2)(C)C(C)C,"InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)",XVOKUMIPKHGGTN-UHFFFAOYSA-N,C15H19N3O3,289.1426,DTXSID3024287,DTXSID3024287,Compound_1639,Spectra_1639
1640,1689834,CAS_RN: 1689-83-4,Ioxynil,C1=C(C=C(C(=C1I)O)I)C#N,"InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",NRXQIUSYPAHGNM-UHFFFAOYSA-N,C7H3I2NO,370.8304,DTXSID8022161,DTXSID8022161,Compound_1640,Spectra_1640
1641,26087478,CAS_RN: 26087-47-8,Iprobenfos,CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1,"InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3",FCOAHACKGGIURQ-UHFFFAOYSA-N,C13H21O3PS,288.0949,DTXSID7058040,DTXSID7058040,Compound_1641,Spectra_1641
1642,14885291,CAS_RN: 14885-29-1,Ipronidazole,CC(C)C1=NC=C(N1C)[N+](=O)[O-],"InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3",NTAFJUSDNOSFFY-UHFFFAOYSA-N,C7H11N3O2,169.0851,DTXSID7046839,DTXSID7046839,Compound_1642,Spectra_1642
1643,55861784,CAS_RN: 55861-78-4,Isouron,CC(C)(C)C1=CC(=NO1)NC(=O)N(C)C,"InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14)",JLLJHQLUZAKJFH-UHFFFAOYSA-N,C10H17N3O2,211.1321,DTXSID1042079,DTXSID1042079,Compound_1643,Spectra_1643
1644,57052047,CAS_RN: 57052-04-7,Isomethiozin,CC(C)CC1=NN=C(N(C1=O)N=CC(C)C)SC,"InChI=1S/C12H20N4OS/c1-8(2)6-10-11(17)16(13-7-9(3)4)12(18-5)15-14-10/h7-9H,6H2,1-5H3/b13-7+",LEERDFCIGQKTOI-NTUHNPAUSA-N,C12H20N4OS,268.1358,-,-,Compound_1644,Spectra_1644
1645,58769203,CAS_RN: 58769-20-3,Kadethrin,CC1(C(C1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C4CCSC4=O)C,"InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20?/m1/s1",UGWALRUNBSBTGI-WFHKGYGGSA-N,C23H24O4S,396.1395,-,-,Compound_1645,Spectra_1645
1646,154212,CAS_RN: 154-21-2,Lincomycin,CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1",OJMMVQQUTAEWLP-KIDUDLJLSA-N,C18H34N2O6S,406.2138,DTXSID3023215,DTXSID3023215,Compound_1646,Spectra_1646
1647,98079517,CAS_RN: 98079-51-7,Lomefloxacin,CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O,"InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)",ZEKZLJVOYLTDKK-UHFFFAOYSA-N,C17H19F2N3O3,351.1394,DTXSID4040680,DTXSID4040680,Compound_1647,Spectra_1647
1648,123331,CAS_RN: 123-33-1,Maleic hydrazide,C1=CC(=O)NNC1=O,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",BGRDGMRNKXEXQD-UHFFFAOYSA-N,C4H4N2O2,112.0273,DTXSID9020792,DTXSID9020792,Compound_1648,Spectra_1648
1649,94746,CAS_RN: 94-74-6,2-Methyl-4-chlorophenoxyacetic acid (MCPA),CC1=C(C=CC(=C1)Cl)OCC(=O)O,"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)",WHKUVVPPKQRRBV-UHFFFAOYSA-N,C9H9ClO3,200.0240,DTXSID4024195,DTXSID4024195,Compound_1649,Spectra_1649
1650,94815,CAS_RN: 94-81-5,MCPB,CC1=C(C=CC(=C1)Cl)OCCCC(=O)O,"InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)",LLWADFLAOKUBDR-UHFFFAOYSA-N,C11H13ClO3,228.0553,DTXSID4024193,DTXSID4024193,Compound_1650,Spectra_1650
1651,31431397,CAS_RN: 31431-39-7,Mebendazole,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3,"InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)",OPXLLQIJSORQAM-UHFFFAOYSA-N,C16H13N3O3,295.0957,DTXSID4040682,DTXSID4040682,Compound_1651,Spectra_1651
1652,821385,CAS_RN: 821-38-5,Tetradecanedioic acid,C(CCCCCCC(=O)O)CCCCCC(=O)O,"InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)",HQHCYKULIHKCEB-UHFFFAOYSA-N,C14H26O4,258.1831,DTXSID5061166,DTXSID5061166,Compound_1652,Spectra_1652
1653,2595542,CAS_RN: 2595-54-2,Mecarbam,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,"InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3",KLGMSAOQDHLCOS-UHFFFAOYSA-N,C10H20NO5PS2,329.0521,DTXSID0042117,DTXSID0042117,Compound_1653,Spectra_1653
1654,7085190,CAS_RN: 7085-19-0,Mecoprop,CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O,"InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)",WNTGYJSOUMFZEP-UHFFFAOYSA-N,C10H11ClO3,214.0397,DTXSID9024194,DTXSID9024194,Compound_1654,Spectra_1654
1655,28730178,CAS_RN: 28730-17-8,Methfuroxam,CC1=C(OC(=C1C(=O)NC2=CC=CC=C2)C)C,"InChI=1S/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)",ZWJNEYVWPYIKMB-UHFFFAOYSA-N,C14H15NO2,229.1103,DTXSID8042137,DTXSID8042137,Compound_1655,Spectra_1655
1656,7287367,CAS_RN: 7287-36-7,Monalide,CCCC(C)(C)C(=O)NC1=CC=C(C=C1)Cl,"InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16)",KXGYBSNVFXBPNO-UHFFFAOYSA-N,C13H18ClNO,239.1077,DTXSID0042163,DTXSID0042163,Compound_1656,Spectra_1656
1657,389082,CAS_RN: 389-08-2,Nalidixic acid,CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O,"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",MHWLWQUZZRMNGJ-UHFFFAOYSA-N,C12H12N2O3,232.0848,DTXSID3020912,DTXSID3020912,Compound_1657,Spectra_1657
1658,86862,CAS_RN: 86-86-2,Naphthaleneacetamide,C1=CC=C2C(=C1)C=CC=C2CC(=O)N,"InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)",XFNJVKMNNVCYEK-UHFFFAOYSA-N,C12H11NO,185.0841,DTXSID3020914,DTXSID3020914,Compound_1658,Spectra_1658
1659,50657,CAS_RN: 50-65-7,Niclosamide,C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O,"InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)",RJMUSRYZPJIFPJ-UHFFFAOYSA-N,C13H8Cl2N2O4,325.9861,DTXSID7040362,DTXSID7040362,Compound_1659,Spectra_1659
1660,55134139,CAS_RN: 55134-13-9,Narasin,CCC(C1C(CC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C)C(=O)O,"InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1",VHKXXVVRRDYCIK-CWCPJSEDSA-N,C43H72O11,764.5075,DTXSID2046707,DTXSID2046707,Compound_1660,Spectra_1660
1661,965526,CAS_RN: 965-52-6,Nifuroxazide,C1=CC(=CC=C1C(=O)NN=CC2=CC=C(O2)[N+](=O)[O-])O,"InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+",YCWSUKQGVSGXJO-NTUHNPAUSA-N,C12H9N3O5,275.0542,-,-,Compound_1661,Spectra_1661
1662,59870,CAS_RN: 59-87-0,Nitrofurazone,C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N,"InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+",IAIWVQXQOWNYOU-FPYGCLRLSA-N,C6H6N4O4,198.0389,DTXSID5020944,DTXSID5020944,Compound_1662,Spectra_1662
1663,303811,CAS_RN: 303-81-1,Novobiocin,CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O,"InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1",YJQPYGGHQPGBLI-KGSXXDOSSA-N,C31H36N2O11,612.2319,DTXSID3041083,DTXSID3041083,Compound_1663,Spectra_1663
1664,82419361,CAS_RN: 82419-36-1,Ofloxacin,CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O,"InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)",GSDSWSVVBLHKDQ-UHFFFAOYSA-N,C18H20FN3O4,361.1438,DTXSID3041085,DTXSID3041085,Compound_1664,Spectra_1664
1665,113617633,CAS_RN: 113617-63-3,Orbifloxacin,CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)F,"InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+",QIPQASLPWJVQMH-DTORHVGOSA-N,C19H20F3N3O3,395.1457,DTXSID7046201,DTXSID7046201,Compound_1665,Spectra_1665
1666,19044883,CAS_RN: 19044-88-3,Oryzalin,CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-],"InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)",UNAHYJYOSSSJHH-UHFFFAOYSA-N,C12H18N4O6S,346.0947,DTXSID8024238,DTXSID8024238,Compound_1666,Spectra_1666
1667,301122,CAS_RN: 301-12-2,Oxydemeton-methyl,CCS(=O)CCSP(=O)(OC)OC,"InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3",PMCVMORKVPSKHZ-UHFFFAOYSA-N,C6H15O4PS2,246.0149,DTXSID8025541,DTXSID8025541,Compound_1667,Spectra_1667
1668,129204,CAS_RN: 129-20-4,Oxyphenbutazone,CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3,"InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3",HFHZKZSRXITVMK-UHFFFAOYSA-N,C19H20N2O3,324.1474,DTXSID1045291,DTXSID1045291,Compound_1668,Spectra_1668
1669,70458923,CAS_RN: 70458-92-3,Pefloxacin,CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O,"InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)",FHFYDNQZQSQIAI-UHFFFAOYSA-N,C17H20FN3O3,333.1489,DTXSID3048493,DTXSID3048493,Compound_1669,Spectra_1669
1670,2588036,CAS_RN: 2588-03-6,Phorate sulfoxide,CCOP(=S)(OCC)SCS(=O)CC,"InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3",XRQHTUDGPWMPKX-UHFFFAOYSA-N,C7H17O3PS3,276.0077,DTXSID1042283,DTXSID1042283,Compound_1670,Spectra_1670
1671,NULL,CAS_RN: NULL,Phosfolan,CCOP(=O)(N=C1SCCS1)OCC,"InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3",ILBONRFSLATCRE-UHFFFAOYSA-N,C7H14NO3PS2,255.0153,DTXSID1042285,DTXSID1042285,Compound_1671,Spectra_1671
1672,51940444,CAS_RN: 51940-44-4,Pipemidic acid,CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O,"InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)",JOHZPMXAZQZXHR-UHFFFAOYSA-N,C14H17N5O3,303.1331,DTXSID3023479,DTXSID3023479,Compound_1672,Spectra_1672
1673,NULL,CAS_RN: NULL,Propylene thiourea,CC1CNC(=S)N1,"InChI=1S/C4H8N2S/c1-3-2-5-4(7)6-3/h3H,2H2,1H3,(H2,5,6,7)",NGZJXCFNBVJLQN-UHFFFAOYSA-N,C4H8N2S,116.0408,DTXSID3052694,DTXSID3052694,Compound_1673,Spectra_1673
1674,93697746,CAS_RN: 93697-74-6,Pyrazosulfuron-ethyl,CCOC(=O)C1=C(N(N=C1)C)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,"InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)",BGNQYGRXEXDAIQ-UHFFFAOYSA-N,C14H18N6O7S,414.0958,DTXSID9058496,DTXSID9058496,Compound_1674,Spectra_1674
1675,NULL,CAS_RN: NULL,Pyrethrin I,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=CC=C,"InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1",ROVGZAWFACYCSP-VUMXUWRFSA-N,C21H28O3,328.2038,DTXSID4034499,DTXSID4034499,Compound_1675,Spectra_1675
1676,NULL,CAS_RN: NULL,Pyrethrin II,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C,"InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1",VJFUPGQZSXIULQ-XIGJTORUSA-N,C22H28O5,372.1937,DTXSID2042353,DTXSID2042353,Compound_1676,Spectra_1676
1677,88678675,CAS_RN: 88678-67-5,Pyributicarb,CC(C)(C)C1=CC(=CC=C1)OC(=S)N(C)C2=NC(=CC=C2)OC,"InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3",VTRWMTJQBQJKQH-UHFFFAOYSA-N,C18H22N2O2S,330.1402,DTXSID2058209,DTXSID2058209,Compound_1677,Spectra_1677
1678,40020017,CAS_RN: 40020-01-7,Pyridafol,C1=CC=C(C=C1)C2=NNC(=CC2=O)Cl,"InChI=1S/C10H7ClN2O/c11-9-6-8(14)10(13-12-9)7-4-2-1-3-5-7/h1-6H,(H,12,14)",ZUSHSDOEVHPTCU-UHFFFAOYSA-N,C10H7ClN2O,206.0247,DTXSID3058086,DTXSID3058086,Compound_1678,Spectra_1678
1679,135186786,CAS_RN: 135186-78-6,Pyriftalid,CC1C2=C(C(=CC=C2)SC3=NC(=CC(=N3)OC)OC)C(=O)O1,"InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3",RRKHIAYNPVQKEF-UHFFFAOYSA-N,C15H14N2O4S,318.0674,DTXSID5057961,DTXSID5057961,Compound_1679,Spectra_1679
1680,105779780,CAS_RN: 105779-78-0,Pyrimidifen,CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl,"InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)",ITKAIUGKVKDENI-UHFFFAOYSA-N,C20H28ClN3O2,377.1870,DTXSID9057925,DTXSID9057925,Compound_1680,Spectra_1680
1681,40341046,CAS_RN: 40341-04-6,Rabenzazole,CC1=CC(=NN1C2=NC3=CC=CC=C3N2)C,"InChI=1S/C12H12N4/c1-8-7-9(2)16(15-8)12-13-10-5-3-4-6-11(10)14-12/h3-7H,1-2H3,(H,13,14)",RUGYNGIMTAFTLP-UHFFFAOYSA-N,C12H12N4,212.1062,DTXSID20193342,DTXSID20193342,Compound_1681,Spectra_1681
1682,97825257,CAS_RN: 97825-25-7,Ractopamine,CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O,"InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3",YJQZYXCXBBCEAQ-UHFFFAOYSA-N,C18H23NO3,301.1678,DTXSID7048378,DTXSID7048378,Compound_1682,Spectra_1682
1683,22662391,CAS_RN: 22662-39-1,Rafoxanide,C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3O)I)I)Cl)Cl,"InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)",NEMNPWINWMHUMR-UHFFFAOYSA-N,C19H11Cl2I2NO3,624.8205,DTXSID5046227,DTXSID5046227,Compound_1683,Spectra_1683
1684,NULL,CAS_RN: NULL,4- Carboxyphenylglycine,C1=CC(=CC=C1C(C(=O)O)N)C(=O)O,"InChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)",VTMJKPGFERYGJF-UHFFFAOYSA-N,C9H9NO4,195.0532,-,-,Compound_1684,Spectra_1684
1685,110871868,CAS_RN: 110871-86-8,Sparfloxacin,CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F,"InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+",DZZWHBIBMUVIIW-DTORHVGOSA-N,C19H22F2N4O3,392.1660,DTXSID9023590,DTXSID9023590,Compound_1685,Spectra_1685
1686,3415676,CAS_RN: 3415-67-6,4-Hydroxy-3- methoxyphenylglycol sulfate,COC1=C(C=CC(=C1)C(CO)O)OS(=O)(=O)O,"InChI=1S/C9H12O7S/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14/h2-4,7,10-11H,5H2,1H3,(H,12,13,14)",WUFPNASKMLJSND-UHFFFAOYSA-N,C9H12O7S,264.0304,-,-,Compound_1686,Spectra_1686
1687,8025818,CAS_RN: 8025-81-8,Spiramycin,CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34-,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",ACTOXUHEUCPTEW-BWHGAVFKSA-N,C43H74N2O14,842.5140,DTXSID9023594,DTXSID9023594,Compound_1687,Spectra_1687
1688,144809,CAS_RN: 144-80-9,Sulfacetamide,CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N,"InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)",SKIVFJLNDNKQPD-UHFFFAOYSA-N,C8H10N2O3S,214.0412,DTXSID8026060,DTXSID8026060,Compound_1688,Spectra_1688
1689,623052,CAS_RN: 623-05-2,4-Hydroxybenzylalcohol,C1=CC(=CC=C1CO)O,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",BVJSUAQZOZWCKN-UHFFFAOYSA-N,C7H8O2,124.0524,DTXSID8073920,DTXSID8073920,Compound_1689,Spectra_1689
1690,80320,CAS_RN: 80-32-0,Sulfachloropyridazine,C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl,"InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)",XOXHILFPRYWFOD-UHFFFAOYSA-N,C10H9ClN4O2S,284.0135,DTXSID9045265,DTXSID9045265,Compound_1690,Spectra_1690
1691,95067,CAS_RN: 95-06-7,Sulfallate,CCN(CC)C(=S)SCC(=C)Cl,"InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3",XJCLWVXTCRQIDI-UHFFFAOYSA-N,C8H14ClNS2,223.0256,DTXSID7021289,DTXSID7021289,Compound_1691,Spectra_1691
1692,144821,CAS_RN: 144-82-1,Sulfamethizole,CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N,"InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",VACCAVUAMIDAGB-UHFFFAOYSA-N,C9H10N4O2S2,270.0245,DTXSID5023615,DTXSID5023615,Compound_1692,Spectra_1692
1693,1220833,CAS_RN: 1220-83-3,Sulfamonomethoxine,COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N,"InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)",WMPXPUYPYQKQCX-UHFFFAOYSA-N,C11H12N4O3S,280.0630,DTXSID8045351,DTXSID8045351,Compound_1693,Spectra_1693
1694,122167,CAS_RN: 122-16-7,Sulfanitran,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)[N+](=O)[O-],"InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)",GWBPFRGXNGPPMF-UHFFFAOYSA-N,C14H13N3O5S,335.0576,DTXSID4045898,DTXSID4045898,Compound_1694,Spectra_1694
1695,526089,CAS_RN: 526-08-9,Sulfaphenazole,C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N,"InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2",QWCJHSGMANYXCW-UHFFFAOYSA-N,C15H14N4O2S,314.0837,DTXSID2044131,DTXSID2044131,Compound_1695,Spectra_1695
1696,59405,CAS_RN: 59-40-5,Sulfaquinoxaline,C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N,"InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)",NHZLNPMOSADWGC-UHFFFAOYSA-N,C14H12N4O2S,300.0681,DTXSID8042424,DTXSID8042424,Compound_1696,Spectra_1696
1697,107493,CAS_RN: 107-49-3,Tetraethyl pyrophosphate (TEPP),CCOP(=O)(OCC)OP(=O)(OCC)OCC,"InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3",IDCBOTIENDVCBQ-UHFFFAOYSA-N,C8H20O7P2,290.0684,DTXSID3034957,DTXSID3034957,Compound_1697,Spectra_1697
1698,5902512,CAS_RN: 5902-51-2,Terbacil,CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl,"InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)",NBQCNZYJJMBDKY-UHFFFAOYSA-N,C9H13ClN2O2,216.0666,DTXSID8024317,DTXSID8024317,Compound_1698,Spectra_1698
1699,452868,CAS_RN: 452-86-8,4-Methylcatechol,CC1=CC(=C(C=C1)O)O,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",ZBCATMYQYDCTIZ-UHFFFAOYSA-N,C7H8O2,124.0524,DTXSID5020861,DTXSID5020861,Compound_1699,Spectra_1699
1700,108894,CAS_RN: 108-89-4,4-Picoline,CC1=CC=NC=C1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",FKNQCJSGGFJEIZ-UHFFFAOYSA-N,C6H7N,93.0578,DTXSID4021892,DTXSID4021892,Compound_1700,Spectra_1700
1701,1918112,CAS_RN: 1918-11-2,Terbucarb,CC1=CC(=C(C(=C1)C(C)(C)C)OC(=O)NC)C(C)(C)C,"InChI=1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19)",PNRAZZZISDRWMV-UHFFFAOYSA-N,C17H27NO2,277.2042,DTXSID1042441,DTXSID1042441,Compound_1701,Spectra_1701
1702,148798,CAS_RN: 148-79-8,Thiabendazole,C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)",WJCNZQLZVWNLKY-UHFFFAOYSA-N,C10H7N3S,201.0361,DTXSID0021337,DTXSID0021337,Compound_1702,Spectra_1702
1703,39184275,CAS_RN: 39184-27-5,Thiofanox-sulfoxide,CC(C)(C)C(=NOC(=O)NC)CS(=O)C,"InChI=1S/C9H18N2O3S/c1-9(2,3)7(6-15(5)13)11-14-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7+",NLMRMVVMKCKWFL-YRNVUSSQSA-N,C9H18N2O3S,234.1038,-,-,Compound_1703,Spectra_1703
1704,23564069,CAS_RN: 23564-06-9,Thiophanate,CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC,"InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)",YFNCATAIYKQPOO-UHFFFAOYSA-N,C14H18N4O4S2,370.0769,DTXSID3034531,DTXSID3034531,Compound_1704,Spectra_1704
1705,2303175,CAS_RN: 2303-17-5,Triallate,CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl,"InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3",MWBPRDONLNQCFV-UHFFFAOYSA-N,C10H16Cl3NOS,303.0018,DTXSID5024344,DTXSID5024344,Compound_1705,Spectra_1705
1706,482677,CAS_RN: 482-67-7,Adenosine 3-phosphate 5-phosphosulfate,C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)OP(=O)(O)OS(=O)(=O)O,"InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1",GACDQMDRPRGCTN-KQYNXXCUSA-N,C10H15N5O13P2S,506.9862,-,-,Compound_1706,Spectra_1706
1707,72459586,CAS_RN: 72459-58-6,Triazoxide,C1=CC2=C(C=C1Cl)[N+](=NC(=N2)N3C=CN=C3)[O-],InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H,IQGKIPDJXCAMSM-UHFFFAOYSA-N,C10H6ClN5O,247.0261,DTXSID3058169,DTXSID3058169,Compound_1707,Spectra_1707
1708,20762305,CAS_RN: 20762-30-5,Adenosine diphosphate ribose,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O,"InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1",SRNWOUGRCWSEMX-TYASJMOZSA-N,C15H23N5O14P2,559.0717,-,-,Compound_1708,Spectra_1708
1709,302794,CAS_RN: 302-79-4,Tretinoin,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+",SHGAZHPCJJPHSC-YCNIQYBTSA-N,C20H28O2,300.2089,DTXSID7021239,DTXSID7021239,Compound_1709,Spectra_1709
1710,68786663,CAS_RN: 68786-66-3,Triclabendazole,CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl,"InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)",NQPDXQQQCQDHHW-UHFFFAOYSA-N,C14H9Cl3N2OS,357.9501,DTXSID7043952,DTXSID7043952,Compound_1710,Spectra_1710
1711,10139181,CAS_RN: 10139-18-1,"α-D-Glucose-1,6-bisphosphate",C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1",RWHOZGRAXYWRNX-VFUOTHLCSA-N,C6H14O12P2,339.9960,-,-,Compound_1711,Spectra_1711
1712,145099214,CAS_RN: 145099-21-4,Trifloxysulfuron,COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)OCC(F)(F)F)OC,"InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)",AIMMSOZBPYFASU-UHFFFAOYSA-N,C14H14F3N5O6S,437.0617,DTXSID0043971,DTXSID0043971,Compound_1712,Spectra_1712
1713,70193214,CAS_RN: 70193-21-4,Trichlamide,CCCCOC(C(Cl)(Cl)Cl)NC(=O)C1=CC=CC=C1O,"InChI=1S/C13H16Cl3NO3/c1-2-3-8-20-12(13(14,15)16)17-11(19)9-6-4-5-7-10(9)18/h4-7,12,18H,2-3,8H2,1H3,(H,17,19)",NHTFLYKPEGXOAN-UHFFFAOYSA-N,C13H16Cl3NO3,339.0196,-,-,Compound_1713,Spectra_1713
1714,126716,CAS_RN: 126-71-6,Triisobutyl phosphate,CC(C)COP(=O)(OCC(C)C)OCC(C)C,"InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3",HRKAMJBPFPHCSD-UHFFFAOYSA-N,C12H27O4P,266.1647,DTXSID8040698,DTXSID8040698,Compound_1714,Spectra_1714
1715,1806980,CAS_RN: 1806-98-0,β-Estradiol-17β-glucuronide,CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O,"InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1",MTKNDAQYHASLID-QXYWQCSFSA-N,C24H32O8,448.2097,DTXSID50862756,DTXSID50862756,Compound_1715,Spectra_1715
1716,119340533,CAS_RN: 119340-53-3,Cyclic ADP-ribose,C1C2C(C(C(O2)N3C=NC4=C3N=CN(C4=N)C5C(C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O,"InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",BQOHYSXSASDCEA-KEOHHSTQSA-N,C15H21N5O13P2,541.0611,-,-,Compound_1716,Spectra_1716
1717,1892575,CAS_RN: 1892-57-5,1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide,CCN=C=NCCCN(C)C,"InChI=1S/C8H17N3/c1-4-9-8-10-6-5-7-11(2)3/h4-7H2,1-3H3",LMDZBCPBFSXMTL-UHFFFAOYSA-N,C8H17N3,155.1422,DTXSID60865258,DTXSID60865258,Compound_1717,Spectra_1717
1718,85983,CAS_RN: 85-98-3,Centralite,CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2,"InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3",PZIMIYVOZBTARW-UHFFFAOYSA-N,C17H20N2O,268.1576,DTXSID8025040,DTXSID8025040,Compound_1718,Spectra_1718
1719,768945,CAS_RN: 768-94-5,1-Adamantanamine,C1C2CC3CC1CC(C2)(C3)N,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",DKNWSYNQZKUICI-UHFFFAOYSA-N,C10H17N,151.1361,DTXSID8022117,DTXSID8022117,Compound_1719,Spectra_1719
1720,1606673,CAS_RN: 1606-67-3,1-Aminopyrene,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)N,"InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2",YZVWKHVRBDQPMQ-UHFFFAOYSA-N,C16H11N,217.0891,DTXSID3040932,DTXSID3040932,Compound_1720,Spectra_1720
1721,16794120,CAS_RN: 16794-12-0,1-Butanesulfonic acid,CCCCS(=O)(=O)O,"InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)",QDHFHIQKOVNCNC-UHFFFAOYSA-N,C4H10O3S,138.0351,DTXSID3062364,DTXSID3062364,Compound_1721,Spectra_1721
1722,1510163,CAS_RN: 1510-16-3,1-Dodecanesulfonic acid,CCCCCCCCCCCCS(=O)(=O)O,"InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)",LDMOEFOXLIZJOW-UHFFFAOYSA-N,C12H26O3S,250.1603,DTXSID3073262,DTXSID3073262,Compound_1722,Spectra_1722
1723,1047866,CAS_RN: 1047-86-6,4-Indolecarbaldehyde,C1=CC(=C2C=CNC2=C1)C=O,"InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H",JFDDFGLNZWNJTK-UHFFFAOYSA-N,C9H7NO,145.0528,DTXSID40318838,DTXSID40318838,Compound_1723,Spectra_1723
1724,2016424,CAS_RN: 2016-42-4,1-Tetradecylamine,CCCCCCCCCCCCCCN,"InChI=1S/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3",PLZVEHJLHYMBBY-UHFFFAOYSA-N,C14H31N,213.2457,DTXSID9040768,DTXSID9040768,Compound_1724,Spectra_1724
1725,2566349,CAS_RN: 2566-34-9,2-(Methylamino)isobutyric acid,CC(C)(C(=O)O)NC,"InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)",DLAMVQGYEVKIRE-UHFFFAOYSA-N,C5H11NO2,117.0790,DTXSID90180360,DTXSID90180360,Compound_1725,Spectra_1725
1726,3177808,CAS_RN: 3177-80-8,2-Amino-3-methoxybenzoic acid,COC1=CC=CC(=C1N)C(=O)O,"InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)",SXOPCLUOUFQBJV-UHFFFAOYSA-N,C8H9NO3,167.0582,DTXSID60292303,DTXSID60292303,Compound_1726,Spectra_1726
1727,61803,CAS_RN: 61-80-3,2-Amino-5-chlorobenzoxazole,C1=CC2=C(C=C1Cl)N=C(O2)N,"InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)",YGCODSQDUUUKIV-UHFFFAOYSA-N,C7H5ClN2O,168.0090,DTXSID1045245,DTXSID1045245,Compound_1727,Spectra_1727
1728,154427,CAS_RN: 154-42-7,2-Amino-6-purinethiol,C1=NC2=C(N1)C(=S)N=C(N2)N,"InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",WYWHKKSPHMUBEB-UHFFFAOYSA-N,C5H5N5S,167.0266,DTXSID6023652,DTXSID6023652,Compound_1728,Spectra_1728
1729,2984201,CAS_RN: 2984-20-1,2-Ethyl-2-thiopseudourea,CCSC(=N)N,"InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)",VFIZBHJTOHUOEK-UHFFFAOYSA-N,C3H8N2S,104.0408,DTXSID50183973,DTXSID50183973,Compound_1729,Spectra_1729
1730,83727,CAS_RN: 83-72-7,"2-Hydroxy-1,4-naphthoquinone",C1=CC=C2C(=C1)C(=O)C=C(C2=O)O,"InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H",CSFWPUWCSPOLJW-UHFFFAOYSA-N,C10H6O3,174.0317,DTXSID2025428,DTXSID2025428,Compound_1730,Spectra_1730
1731,58438032,CAS_RN: 58438-03-2,3-(2-Naphthyl)-L-alanine,C1=CC=C2C=C(C=CC2=C1)CC(C(=O)O)N,"InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1",JPZXHKDZASGCLU-LBPRGKRZSA-N,C13H13NO2,215.0946,-,-,Compound_1731,Spectra_1731
1732,2478388,CAS_RN: 2478-38-8,"3',5'-Dimethoxy-4'-hydroxyacetophenone",CC(=O)C1=CC(=C(C(=C1)OC)O)OC,"InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3",OJOBTAOGJIWAGB-UHFFFAOYSA-N,C10H12O4,196.0736,DTXSID2062454,DTXSID2062454,Compound_1732,Spectra_1732
1733,21553468,CAS_RN: 21553-46-8,"3,5-Dimethyl-4- methoxybenzoic acid",CC1=CC(=CC(=C1OC)C)C(=O)O,"InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)",WXVQURJGDUNJCS-UHFFFAOYSA-N,C10H12O3,180.0786,DTXSID70175890,DTXSID70175890,Compound_1733,Spectra_1733
1734,580176,CAS_RN: 580-17-6,3-Aminoquinoline,C1=CC=C2C(=C1)C=C(C=N2)N,"InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2",SVNCRRZKBNSMIV-UHFFFAOYSA-N,C9H8N2,144.0687,DTXSID8060379,DTXSID8060379,Compound_1734,Spectra_1734
1735,488937,CAS_RN: 488-93-7,3-Furoic acid,C1=COC=C1C(=O)O,"InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)",IHCCAYCGZOLTEU-UHFFFAOYSA-N,C5H4O3,112.0160,DTXSID50197611,DTXSID50197611,Compound_1735,Spectra_1735
1736,1121251,CAS_RN: 1121-25-1,3-Hydroxy-2-methylpyridine,CC1=C(C=CC=N1)O,"InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,1H3",AQSRRZGQRFFFGS-UHFFFAOYSA-N,C6H7NO,109.0528,DTXSID40149907,DTXSID40149907,Compound_1736,Spectra_1736
1737,28822584,CAS_RN: 28822-58-4,3-Isobutyl-1-methylxanthine (IBMX),CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2,"InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)",APIXJSLKIYYUKG-UHFFFAOYSA-N,C10H14N4O2,222.1117,DTXSID0040549,DTXSID0040549,Compound_1737,Spectra_1737
1738,14003340,CAS_RN: 14003-34-0,3-Methyl-2-quinoxalinol,CC1=NC2=CC=CC=C2NC1=O,"InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)",BMIMNRPAEPIYDN-UHFFFAOYSA-N,C9H8N2O,160.0637,DTXSID30161219,DTXSID30161219,Compound_1738,Spectra_1738
1739,5142234,CAS_RN: 5142-23-4,3-Methyladenine,CN1C=NC(=C2C1=NC=N2)N,"InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3",FSASIHFSFGAIJM-UHFFFAOYSA-N,C6H7N5,149.0701,DTXSID80199406,DTXSID80199406,Compound_1739,Spectra_1739
1740,34284758,CAS_RN: 34284-75-8,4-(2-Aminoethyl)benzenesulfonylfluoride,C1=CC(=CC=C1CCN)S(=O)(=O)F,"InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2",MGSKVZWGBWPBTF-UHFFFAOYSA-N,C8H10FNO2S,203.0416,DTXSID40187844,DTXSID40187844,Compound_1740,Spectra_1740
1741,39512497,CAS_RN: 39512-49-7,4-(4-Chlorophenyl)-4-hydroxypiperidine,C1CNCCC1(C2=CC=C(C=C2)Cl)O,"InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2",LZAYOZUFUAMFLD-UHFFFAOYSA-N,C11H14ClNO,211.0764,DTXSID7057733,DTXSID7057733,Compound_1741,Spectra_1741
1742,66940,CAS_RN: 66-94-0,"4,5-Diphenylimidazole",C1=CC=C(C=C1)C2=C(N=CN2)C3=CC=CC=C3,"InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)",CPHGOBGXZQKCKI-UHFFFAOYSA-N,C15H12N2,220.1000,DTXSID5045700,DTXSID5045700,Compound_1742,Spectra_1742
1743,1205307,CAS_RN: 1205-30-7,4-Chloro-3-sulfamoylbenzoic acid,C1=CC(=C(C=C1C(=O)O)S(=O)(=O)N)Cl,"InChI=1S/C7H6ClNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)",FHQAWINGVCDTTG-UHFFFAOYSA-N,C7H6ClNO4S,234.9706,DTXSID50152881,DTXSID50152881,Compound_1743,Spectra_1743
1744,556081,CAS_RN: 556-08-1,4-Acetamidobenzoic acid,CC(=O)NC1=CC=C(C=C1)C(=O)O,"InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)",QCXJEYYXVJIFCE-UHFFFAOYSA-N,C9H9NO3,179.0582,DTXSID5024392,DTXSID5024392,Compound_1744,Spectra_1744
1745,1878666,CAS_RN: 1878-66-6,4-Chlorophenylacetic acid,C1=CC(=CC=C1CC(=O)O)Cl,"InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",CDPKJZJVTHSESZ-UHFFFAOYSA-N,C8H7ClO2,170.0135,DTXSID7062031,DTXSID7062031,Compound_1745,Spectra_1745
1746,16136520,CAS_RN: 16136-52-0,4-Cyanoindole,C1=CC(=C2C=CNC2=C1)C#N,"InChI=1S/C9H6N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H",CEUFGDDOMXCXFW-UHFFFAOYSA-N,C9H6N2,142.0531,DTXSID80396837,DTXSID80396837,Compound_1746,Spectra_1746
1747,959331,CAS_RN: 959-33-1,4-Methoxychalcone,COC1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2,"InChI=1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+",XUFXKBJMCRJATM-FMIVXFBMSA-N,C16H14O2,238.0994,-,-,Compound_1747,Spectra_1747
1748,69783,CAS_RN: 69-78-3,"5,5'-Dithiobis(2-nitrobenzoic acid)",C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-],"InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)",KIUMMUBSPKGMOY-UHFFFAOYSA-N,C14H8N2O8S2,395.9722,DTXSID5058779,DTXSID5058779,Compound_1748,Spectra_1748
1749,582605,CAS_RN: 582-60-5,"5,6-Dimethylbenzimidazole",CC1=CC2=C(C=C1C)N=CN2,"InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)",LJUQGASMPRMWIW-UHFFFAOYSA-N,C9H10N2,146.0844,DTXSID70870631,DTXSID70870631,Compound_1749,Spectra_1749
1750,10517212,CAS_RN: 10517-21-2,5-Chloroindole-2-carboxylic acid,C1=CC2=C(C=C1Cl)C=C(N2)C(=O)O,"InChI=1S/C9H6ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)",FUQOTYRCMBZFOL-UHFFFAOYSA-N,C9H6ClNO2,195.0087,DTXSID60146993,DTXSID60146993,Compound_1750,Spectra_1750
1751,316461,CAS_RN: 316-46-1,5-Fluorouridine,C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)F,"InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",FHIDNBAQOFJWCA-UAKXSSHOSA-N,C9H11FN2O6,262.0601,DTXSID4040397,DTXSID4040397,Compound_1751,Spectra_1751
1752,479185,CAS_RN: 479-18-5,"7-(2,3-Dihydroxypropyl)theophylline",CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O,"InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3",KSCFJBIXMNOVSH-UHFFFAOYSA-N,C10H14N4O4,254.1015,DTXSID6022975,DTXSID6022975,Compound_1752,Spectra_1752
1753,5878615,CAS_RN: 5878-61-5,7-(2-Chloroethyl)theophylline,CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl,"InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3",QCIARNIKNKKHFH-UHFFFAOYSA-N,C9H11ClN4O2,242.0571,DTXSID80207510,DTXSID80207510,Compound_1753,Spectra_1753
1754,675105,CAS_RN: 675-10-5,4-Hydroxy-6-methyl-2-pyrone,CC1=CC(=CC(=O)O1)O,"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3",NSYSSMYQPLSPOD-UHFFFAOYSA-N,C6H6O3,126.0317,DTXSID1060974,DTXSID1060974,Compound_1754,Spectra_1754
1755,935693,CAS_RN: 935-69-3,7-Methyladenine,CN1C=NC2=C1C(=NC=N2)N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)",HCGHYQLFMPXSDU-UHFFFAOYSA-N,C6H7N5,149.0701,DTXSID9049376,DTXSID9049376,Compound_1755,Spectra_1755
1756,59277893,CAS_RN: 59277-89-3,Acycloguanosine,C1=NC2=C(N1COCCO)NC(=NC2=O)N,"InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)",MKUXAQIIEYXACX-UHFFFAOYSA-N,C8H11N5O3,225.0862,DTXSID1022556,DTXSID1022556,Compound_1756,Spectra_1756
1757,54673073,CAS_RN: 54673-07-3,α-Cyano-3-hydroxycinnamic acid,C1=CC(=CC(=C1)O)C=C(C#N)C(=O)O,"InChI=1S/C10H7NO3/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7/h1-5,12H,(H,13,14)/b8-4+",HPLNTJVXWMJLNJ-XBXARRHUSA-N,C10H7NO3,189.0426,-,-,Compound_1757,Spectra_1757
1758,60195,CAS_RN: 60-19-5,Tyramine,C1=CC(=CC=C1CCN)O,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",DZGWFCGJZKJUFP-UHFFFAOYSA-N,C8H11NO,137.0841,DTXSID2043874,DTXSID2043874,Compound_1758,Spectra_1758
1759,55925,CAS_RN: 55-92-5,Acetyl-β-methylcholine,CC(C[N+](C)(C)C)OC(=O)C,"InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1",NZWOPGCLSHLLPA-UHFFFAOYSA-N,C8H18NO2,160.1338,DTXSID2046967,DTXSID2046967,Compound_1759,Spectra_1759
1760,115468,CAS_RN: 115-46-8,"α,α-Diphenyl-4-piperidinomethanol",C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O,"InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2",ZMISODWVFHHWNR-UHFFFAOYSA-N,C18H21NO,267.1623,DTXSID2045280,DTXSID2045280,Compound_1760,Spectra_1760
1761,532241,CAS_RN: 532-24-1,Tropinone,CN1C2CCC1CC(=O)C2,"InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3",QQXLDOJGLXJCSE-UHFFFAOYSA-N,C8H13NO,139.0997,DTXSID30862133,DTXSID30862133,Compound_1761,Spectra_1761
1762,104552,CAS_RN: 104-55-2,trans-Cinnamaldehyde,C1=CC=C(C=C1)C=CC=O,InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+,KJPRLNWUNMBNBZ-QPJJXVBHSA-N,C9H8O,132.0575,DTXSID6024834,DTXSID6024834,Compound_1762,Spectra_1762
1763,2196136,CAS_RN: 2196-13-6,Thioisonicotinamide,C1=CN=CC=C1C(=S)N,"InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",KPIIGXWUNXGGCP-UHFFFAOYSA-N,C6H6N2S,138.0252,DTXSID2062242,DTXSID2062242,Compound_1763,Spectra_1763
1764,123933,CAS_RN: 123-93-3,Thiodiglycolic acid,C(C(=O)O)SCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",UVZICZIVKIMRNE-UHFFFAOYSA-N,C4H6O4S,149.9987,DTXSID1051432,DTXSID1051432,Compound_1764,Spectra_1764
1765,1600448,CAS_RN: 1600-44-8,Tetramethylene sulfoxide,C1CCS(=O)C1,InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2,ISXOBTBCNRIIQO-UHFFFAOYSA-N,C4H8OS,104.0296,DTXSID6061814,DTXSID6061814,Compound_1765,Spectra_1765
1766,16502015,CAS_RN: 16502-01-5,Tryptoline,C1CNCC2=C1C3=CC=CC=C3N2,"InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2",CFTOTSJVQRFXOF-UHFFFAOYSA-N,C11H12N2,172.1000,DTXSID10167835,DTXSID10167835,Compound_1766,Spectra_1766
1767,63741,CAS_RN: 63-74-1,Sulfanilamide,C1=CC(=CC=C1N)S(=O)(=O)N,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",FDDDEECHVMSUSB-UHFFFAOYSA-N,C6H8N2O2S,172.0306,DTXSID4023622,DTXSID4023622,Compound_1767,Spectra_1767
1768,156719414,CAS_RN: 156719-41-4,S-Methyl-L-thiocitrulline,CSC(=NCCCC(C(=O)O)N)N,"InChI=1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1",NGVMVBQRKZPFLB-YFKPBYRVSA-N,C7H15N3O2S,205.0885,-,-,Compound_1768,Spectra_1768
1769,119619,CAS_RN: 119-61-9,Benzophenone,C1=CC=C(C=C1)C(=O)C2=CC=CC=C2,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,RWCCWEUUXYIKHB-UHFFFAOYSA-N,C13H10O,182.0732,DTXSID0021961,DTXSID0021961,Compound_1769,Spectra_1769
1770,29883156,CAS_RN: 29883-15-6,D(-)-Amygdalin,C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O,"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1",XUCIJNAGGSZNQT-JHSLDZJXSA-N,C20H27NO11,457.1584,-,-,Compound_1770,Spectra_1770
1771,602095,CAS_RN: 602-09-5,(S)-Binol,C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)O)O,"InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H",PPTXVXKCQZKFBN-UHFFFAOYSA-N,C20H14O2,286.0994,DTXSID9060526,DTXSID9060526,Compound_1771,Spectra_1771
1772,7535004,CAS_RN: 7535-00-4,D(+)-Galactosamine,C(C1C(C(C(C(O1)O)N)O)O)O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",MSWZFWKMSRAUBD-GASJEMHNSA-N,C6H13NO5,179.0794,DTXSID7043871,DTXSID7043871,Compound_1772,Spectra_1772
1773,7020555,CAS_RN: 7020-55-5,Clidinium,C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O,"InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1",HOOSGZJRQIVJSZ-UHFFFAOYSA-N,C22H26NO3,352.1913,DTXSID6045379,DTXSID6045379,Compound_1773,Spectra_1773
1774,518752,CAS_RN: 518-75-2,Citrinin,CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C,"InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1",CBGDIJWINPWWJW-IYSWYEEDSA-N,C13H14O5,250.0841,-,-,Compound_1774,Spectra_1774
1775,220497858,CAS_RN: 220497-85-8,R-N-FMOC-(2-furyl)alanine,C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC=CO4)C(=O)O,"InChI=1S/C22H19NO5/c24-21(25)20(12-14-6-5-11-27-14)23-22(26)28-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)/t20-/m1/s1",AJXDCHXGNUFBRC-HXUWFJFHSA-N,C22H19NO5,377.1263,-,-,Compound_1775,Spectra_1775
1776,2984614,CAS_RN: 2984-61-4,Cimetidine,CC1=C(N=CN1)CSCCNC(=NC)NC#N,"InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)",AQIXAKUUQRKLND-UHFFFAOYSA-N,C10H16N6S,252.1157,-,-,Compound_1776,Spectra_1776
1777,94202,CAS_RN: 94-20-2,Chlorpropamide,CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl,"InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)",RKWGIWYCVPQPMF-UHFFFAOYSA-N,C10H13ClN2O3S,276.0335,DTXSID9020322,DTXSID9020322,Compound_1777,Spectra_1777
1778,95250,CAS_RN: 95-25-0,Chloroxazone,C1=CC2=C(C=C1Cl)NC(=O)O2,"InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)",TZFWDZFKRBELIQ-UHFFFAOYSA-N,C7H4ClNO2,168.9931,DTXSID9022813,DTXSID9022813,Compound_1778,Spectra_1778
1779,4354761,CAS_RN: 4354-76-1,Podophyllotoxin,COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O,"InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1",YJGVMLPVUAXIQN-XVVDYKMHSA-N,C22H22O8,414.1315,-,-,Compound_1779,Spectra_1779
1780,4297921,CAS_RN: 4297-92-1,Phenylbutazone,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",VYMDGNCVAMGZFE-UHFFFAOYSA-N,C19H20N2O2,308.1525,DTXSID9021136,DTXSID9021136,Compound_1780,Spectra_1780
1781,636613,CAS_RN: 636-61-3,D-(+)-Malic acid,C(C(C(=O)O)O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1",BJEPYKJPYRNKOW-UWTATZPHSA-N,C4H6O5,134.0215,-,-,Compound_1781,Spectra_1781
1782,1723008,CAS_RN: 1723-00-8,D-(+)-Pipecolinic acid,C1CCNC(C1)C(=O)O,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",HXEACLLIILLPRG-RXMQYKEDSA-N,C6H11NO2,129.0790,-,-,Compound_1782,Spectra_1782
1783,344252,CAS_RN: 344-25-2,D-(+)-Proline,C1CC(NC1)C(=O)O,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",ONIBWKKTOPOVIA-SCSAIBSYSA-N,C5H9NO2,115.0633,DTXSID70883367,DTXSID70883367,Compound_1783,Spectra_1783
1784,6048824,CAS_RN: 6048-82-4,Decanophenone,CCCCCCCCCC(=O)C1=CC=CC=C1,"InChI=1S/C16H24O/c1-2-3-4-5-6-7-11-14-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3",QQXJNLYVPPBERR-UHFFFAOYSA-N,C16H24O,232.1827,DTXSID5064093,DTXSID5064093,Compound_1784,Spectra_1784
1785,3303842,CAS_RN: 3303-84-2,N-[tert-Butoxycarbonyl]-L-alanine,CC(C(=O)O)NC(=O)OC(C)(C)C,"InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1",QVHJQCGUWFKTSE-YFKPBYRVSA-N,C8H15NO4,189.1001,-,-,Compound_1785,Spectra_1785
1786,94257,CAS_RN: 94-25-7,Butyl 4-aminobenzoate,CCCCOC(=O)C1=CC=C(C=C1)N,"InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3",IUWVALYLNVXWKX-UHFFFAOYSA-N,C11H15NO2,193.1103,DTXSID7022417,DTXSID7022417,Compound_1786,Spectra_1786
1787,77098,CAS_RN: 77-09-8,Phenolphthalein,C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",KJFMBFZCATUALV-UHFFFAOYSA-N,C20H14O4,318.0892,DTXSID0021125,DTXSID0021125,Compound_1787,Spectra_1787
1788,100643718,CAS_RN: 100643-71-8,Desloratadine,C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4,"InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2",JAUOIFJMECXRGI-UHFFFAOYSA-N,C19H19ClN2,310.1237,DTXSID1044196,DTXSID1044196,Compound_1788,Spectra_1788
1789,627010,CAS_RN: 627-01-0,N-Ethylglycine,CCNCC(=O)O,"InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)",YPIGGYHFMKJNKV-UHFFFAOYSA-N,C4H9NO2,103.0633,DTXSID70311675,DTXSID70311675,Compound_1789,Spectra_1789
1790,90777,CAS_RN: 90-77-7,D-Glucosamine,C(C1C(C(C(C(O1)O)N)O)O)O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1",MSWZFWKMSRAUBD-QZABAPFNSA-N,C6H13NO5,179.0794,-,-,Compound_1790,Spectra_1790
1791,10191603,CAS_RN: 10191-60-3,"N-Cyanoimido-S,S-dimethyl-dithiocarbonate",CSC(=NC#N)SC,InChI=1S/C4H6N2S2/c1-7-4(8-2)6-3-5/h1-2H3,IULFXBLVJIPESI-UHFFFAOYSA-N,C4H6N2S2,145.9972,DTXSID3064986,DTXSID3064986,Compound_1791,Spectra_1791
1792,111422,CAS_RN: 111-42-2,Diethanolamine,C(CO)NCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",ZBCBWPMODOFKDW-UHFFFAOYSA-N,C4H11NO2,105.0790,DTXSID3021932,DTXSID3021932,Compound_1792,Spectra_1792
1793,19245853,CAS_RN: 19245-85-3,N-Acetyl-L-alanyl-L-alanyl-L-alanine,CC(C(=O)NC(C)C(=O)NC(C)C(=O)O)NC(=O)C,"InChI=1S/C11H19N3O5/c1-5(12-8(4)15)9(16)13-6(2)10(17)14-7(3)11(18)19/h5-7H,1-4H3,(H,12,15)(H,13,16)(H,14,17)(H,18,19)/t5-,6-,7-/m0/s1",DRYOODAJROGPQO-ACZMJKKPSA-N,C11H19N3O5,273.1325,DTXSID30172840,DTXSID30172840,Compound_1793,Spectra_1793
1794,644906,CAS_RN: 644-90-6,DL-α-Aminocaprylic acid,CCCCCCC(C(=O)O)N,"InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)",AKVBCGQVQXPRLD-UHFFFAOYSA-N,C8H17NO2,159.1259,DTXSID50862352,DTXSID50862352,Compound_1794,Spectra_1794
1795,NULL,CAS_RN: NULL,N-[(S)-(+)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanine,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)O,"InChI=1S/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1",CEIWXEQZZZHLDM-AAEUAGOBSA-N,C15H21NO4,279.1471,-,-,Compound_1795,Spectra_1795
1796,6915157,CAS_RN: 6915-15-7,DL-Malic acid,C(C(C(=O)O)O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",BJEPYKJPYRNKOW-UHFFFAOYSA-N,C4H6O5,134.0215,DTXSID0027640,DTXSID0027640,Compound_1796,Spectra_1796
1797,102078,CAS_RN: 102-07-8,"N,N'-Diphenylurea",C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2,"InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)",GWEHVDNNLFDJLR-UHFFFAOYSA-N,C13H12N2O,212.0950,DTXSID2025183,DTXSID2025183,Compound_1797,Spectra_1797
1798,55561,CAS_RN: 55-56-1,Chlorhexidine,C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl,"InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)",GHXZTYHSJHQHIJ-UHFFFAOYSA-N,C22H30Cl2N10,504.2032,DTXSID2033314,DTXSID2033314,Compound_1798,Spectra_1798
1799,NULL,CAS_RN: NULL,Cefamandole,CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)O,"InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1",OLVCFLKTBJRLHI-AXAPSJFSSA-N,C18H18N6O5S2,462.0780,DTXSID7022750,DTXSID7022750,Compound_1799,Spectra_1799
1800,124221,CAS_RN: 124-22-1,Dodecylamine,CCCCCCCCCCCCN,"InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3",JRBPAEWTRLWTQC-UHFFFAOYSA-N,C12H27N,185.2143,DTXSID3021984,DTXSID3021984,Compound_1800,Spectra_1800
1801,NULL,CAS_RN: NULL,Ethidium,CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N,"InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1",QTANTQQOYSUMLC-UHFFFAOYSA-O,C21H19N3,313.1579,DTXSID9048487,DTXSID9048487,Compound_1801,Spectra_1801
1802,100221,CAS_RN: 100-22-1,"N,N,N',N'-Tetramethyl-p-phenylenediamine",CN(C)C1=CC=C(C=C1)N(C)C,"InChI=1S/C10H16N2/c1-11(2)9-5-7-10(8-6-9)12(3)4/h5-8H,1-4H3",CJAOGUFAAWZWNI-UHFFFAOYSA-N,C10H16N2,164.1313,DTXSID5026124,DTXSID5026124,Compound_1802,Spectra_1802
1803,94097,CAS_RN: 94-09-7,Benzocaine,CCOC(=O)C1=CC=C(C=C1)N,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",BLFLLBZGZJTVJG-UHFFFAOYSA-N,C9H11NO2,165.0790,DTXSID8021804,DTXSID8021804,Compound_1803,Spectra_1803
1804,22916478,CAS_RN: 22916-47-8,Miconazole,C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl,"InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2",BYBLEWFAAKGYCD-UHFFFAOYSA-N,C18H14Cl4N2O,413.9860,DTXSID6023319,DTXSID6023319,Compound_1804,Spectra_1804
1805,2574712,CAS_RN: 2574-71-2,Methylseleno-L-cystein,C[Se]CC(C(=O)O)N,"InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",XDSSPSLGNGIIHP-VKHMYHEASA-N,C4H9NO2Se,176.9858,-,-,Compound_1805,Spectra_1805
1806,52468607,CAS_RN: 52468-60-7,Flunarizine,c1ccc(cc1)/C=C/CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F,"InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+",SMANXXCATUTDDT-QPJJXVBHSA-N,C26H26F2N2,404.2064,DTXSID6045616,DTXSID6045616,Compound_1806,Spectra_1806
1807,65452,CAS_RN: 65-45-2,Fluticasone propionate,CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF,"InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1",WMWTYOKRWGGJOA-CENSZEJFSA-N,C25H31F3O5S,500.1844,-,-,Compound_1807,Spectra_1807
1808,54965218,CAS_RN: 54965-21-8,Albendazole,CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,"InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",HXHWSAZORRCQMX-UHFFFAOYSA-N,C12H15N3O2S,265.0885,DTXSID0022563,DTXSID0022563,Compound_1808,Spectra_1808
1809,116355841,CAS_RN: 116355-84-1,Fumonisin B2,CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O,"InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1",UXDPXZQHTDAXOZ-STOIETHLSA-N,C34H59NO14,705.3936,-,-,Compound_1809,Spectra_1809
1810,2623918,CAS_RN: 2623-91-8,D-(-)-2-Aminobutyric acid,CCC(C(=O)O)N,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",QWCKQJZIFLGMSD-GSVOUGTGSA-N,C4H9NO2,103.0633,-,-,Compound_1810,Spectra_1810
1811,110167,CAS_RN: 110-16-7,Maleic acid,C(=CC(=O)O)C(=O)O,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-",VZCYOOQTPOCHFL-UPHRSURJSA-N,C4H4O4,116.0110,DTXSID8021517,DTXSID8021517,Compound_1811,Spectra_1811
1812,129737,CAS_RN: 129-73-7,Leucomalachite green,CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,"InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3",WZKXBGJNNCGHIC-UHFFFAOYSA-N,C23H26N2,330.2096,DTXSID7031531,DTXSID7031531,Compound_1812,Spectra_1812
1813,3105951,CAS_RN: 3105-95-1,L(-)-Pipecolinic acid,C1CCNC(C1)C(=O)O,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1",HXEACLLIILLPRG-YFKPBYRVSA-N,C6H11NO2,129.0790,-,-,Compound_1813,Spectra_1813
1814,20312361,CAS_RN: 20312-36-1,L-(-)-3-Phenyllactic acid,C1=CC=C(C=C1)CC(C(=O)O)O,"InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1",VOXXWSYKYCBWHO-QMMMGPOBSA-N,C9H10O3,166.0630,-,-,Compound_1814,Spectra_1814
1815,144489,CAS_RN: 144-48-9,Iodoacetamide,C(C(=O)N)I,"InChI=1S/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)",PGLTVOMIXTUURA-UHFFFAOYSA-N,C2H4INO,184.9338,DTXSID9020742,DTXSID9020742,Compound_1815,Spectra_1815
1816,494199,CAS_RN: 494-19-9,Iminodibenzyl,C1CC2=CC=CC=C2NC3=CC=CC=C31,"InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2",ZSMRRZONCYIFNB-UHFFFAOYSA-N,C14H13N,195.1048,DTXSID8049414,DTXSID8049414,Compound_1816,Spectra_1816
1817,1671756,CAS_RN: 1671-75-6,Heptanophenone,CCCCCCC(=O)C1=CC=CC=C1,"InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3",UXMQORVHJMUQFD-UHFFFAOYSA-N,C13H18O,190.1358,DTXSID9048194,DTXSID9048194,Compound_1817,Spectra_1817
1818,517282,CAS_RN: 517-28-2,Hematoxylin,C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O,"InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13?,16-/m0/s1",WZUVPPKBWHMQCE-VYIIXAMBSA-N,C16H14O6,302.0790,-,-,Compound_1818,Spectra_1818
1819,4792158,CAS_RN: 4792-15-8,PEG n5,C(COCCOCCOCCOCCO)O,"InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2",JLFNLZLINWHATN-UHFFFAOYSA-N,C10H22O6,238.1416,DTXSID4027579,DTXSID4027579,Compound_1819,Spectra_1819
1820,2615158,CAS_RN: 2615-15-8,PEG n6,C(COCCOCCOCCOCCOCCO)O,"InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2",IIRDTKBZINWQAW-UHFFFAOYSA-N,C12H26O7,282.1679,DTXSID2058629,DTXSID2058629,Compound_1820,Spectra_1820
1821,NULL,CAS_RN: NULL,PEG n7,C(COCCOCCOCCOCCOCCOCCO)O,"InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2",XPJRQAIZZQMSCM-UHFFFAOYSA-N,C14H30O8,326.1941,DTXSID10204698,DTXSID10204698,Compound_1821,Spectra_1821
1822,5117191,CAS_RN: 5117-19-1,PEG n8,C(COCCOCCOCCOCCOCCOCCOCCO)O,"InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2",GLZWNFNQMJAZGY-UHFFFAOYSA-N,C16H34O9,370.2203,DTXSID3058618,DTXSID3058618,Compound_1822,Spectra_1822
1823,616068,CAS_RN: 616-06-8,DL-Norleucine,CCCCC(C(=O)O)N,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",LRQKBLKVPFOOQJ-UHFFFAOYSA-N,C6H13NO2,131.0946,DTXSID40861874,DTXSID40861874,Compound_1823,Spectra_1823
1824,327571,CAS_RN: 327-57-1,L-Norleucine,CCCCC(C(=O)O)N,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",LRQKBLKVPFOOQJ-YFKPBYRVSA-N,C6H13NO2,131.0946,DTXSID70883362,DTXSID70883362,Compound_1824,Spectra_1824
1825,51354,CAS_RN: 51-35-4,trans-4-Hydroxy-L-proline,C1C(CNC1C(=O)O)O,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",PMMYEEVYMWASQN-DMTCNVIQSA-N,C5H9NO3,131.0582,DTXSID10883225,DTXSID10883225,Compound_1825,Spectra_1825
1826,72195,CAS_RN: 72-19-5,L-Threonine,CC(C(C(=O)O)N)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",AYFVYJQAPQTCCC-GBXIJSLDSA-N,C4H9NO3,119.0582,DTXSID2046412,DTXSID2046412,Compound_1826,Spectra_1826
1827,56859,CAS_RN: 56-85-9,L-Glutamine,C(CC(=O)N)C(C(=O)O)N,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",ZDXPYRJPNDTMRX-VKHMYHEASA-N,C5H10N2O3,146.0691,DTXSID1023100,DTXSID1023100,Compound_1827,Spectra_1827
1828,118105,CAS_RN: 118-10-5,Cinchonine,C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14+,18-,19+/m1/s1",KMPWYEUPVWOPIM-CFGMGRTJSA-N,C19H22N2O,294.1732,-,-,Compound_1828,Spectra_1828
1829,56882,CAS_RN: 56-88-2,L-Cystathionine,C(CSCC(C(=O)O)N)C(C(=O)O)N,"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1",ILRYLPWNYFXEMH-WHFBIAKZSA-N,C7H14N2O4S,222.0674,-,-,Compound_1829,Spectra_1829
1830,73223,CAS_RN: 73-22-3,L-Tryptophan,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",QIVBCDIJIAJPQS-VIFPVBQESA-N,C11H12N2O2,204.0899,DTXSID5021419,DTXSID5021419,Compound_1830,Spectra_1830
1831,98793,CAS_RN: 98-79-3,L-Pyroglutamic acid,C1CC(=O)NC1C(=O)O,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",ODHCTXKNWHHXJC-VKHMYHEASA-N,C5H7NO3,129.0426,DTXSID6046260,DTXSID6046260,Compound_1831,Spectra_1831
1832,1188370,CAS_RN: 1188-37-0,N-Acetyl-L-glutamic acid,CC(=O)NC(CCC(=O)O)C(=O)O,"InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1",RFMMMVDNIPUKGG-YFKPBYRVSA-N,C7H11NO5,189.0637,DTXSID3046534,DTXSID3046534,Compound_1832,Spectra_1832
1833,481301,CAS_RN: 481-30-1,Epitestosterone,CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1",MUMGGOZAMZWBJJ-KZYORJDKSA-N,C19H28O2,288.2089,DTXSID8022329,DTXSID8022329,Compound_1833,Spectra_1833
1834,300629,CAS_RN: 300-62-9,Amphetamine,CC(CC1=CC=CC=C1)N,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",KWTSXDURSIMDCE-UHFFFAOYSA-N,C9H13N,135.1048,DTXSID4022600,DTXSID4022600,Compound_1834,Spectra_1834
1835,4846075,CAS_RN: 4846-07-5,Methamphetamine,CC(CC1=CC=CC=C1)NC,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",MYWUZJCMWCOHBA-UHFFFAOYSA-N,C10H15N,149.1204,-,-,Compound_1835,Spectra_1835
1836,116314,CAS_RN: 116-31-4,All trans retinal,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C,"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",NCYCYZXNIZJOKI-OVSJKPMPSA-N,C20H28O,284.2140,DTXSID5025998,DTXSID5025998,Compound_1836,Spectra_1836
1837,541151,CAS_RN: 541-15-1,L(-)-Carnitine,C[N+](C)(C)CC(CC(=O)[O-])O,"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1",PHIQHXFUZVPYII-ZCFIWIBFSA-N,C7H15NO3,161.1052,DTXSID4023208,DTXSID4023208,Compound_1837,Spectra_1837
1838,312845,CAS_RN: 312-84-5,D-Serine,C(C(C(=O)O)N)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",MTCFGRXMJLQNBG-UWTATZPHSA-N,C3H7NO3,105.0426,DTXSID9041021,DTXSID9041021,Compound_1838,Spectra_1838
1839,5271272,CAS_RN: 5271-27-2,1-Methyl-3-phenylpiperazine,CN1CCNC(C1)C2=CC=CC=C2,"InChI=1S/C11H16N2/c1-13-8-7-12-11(9-13)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3",IRMBVBDXXYXPEW-UHFFFAOYSA-N,C11H16N2,176.1313,-,-,Compound_1839,Spectra_1839
1840,NULL,CAS_RN: NULL,"1-Methylamino-1-(3,4-methylenedioxyphenyl)propane",CCC(C1=CC2=C(C=C1)OCO2)NC.Cl,"InChI=1S/C11H15NO2.ClH/c1-3-9(12-2)8-4-5-10-11(6-8)14-7-13-10;/h4-6,9,12H,3,7H2,1-2H3;1H",OTXZAAXFQKMOTK-UHFFFAOYSA-N,C11H15NO2.ClH,229.0870,-,-,Compound_1840,Spectra_1840
1841,614802,CAS_RN: 614-80-2,2-Acetamidophenol,CC(=O)NC1=CC=CC=C1O,"InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)",ADVGKWPZRIDURE-UHFFFAOYSA-N,C8H9NO2,151.0633,DTXSID8022082,DTXSID8022082,Compound_1841,Spectra_1841
1842,119904,CAS_RN: 119-90-4,"3,3'-Dimethoxybenzidine",COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N,"InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3",JRBJSXQPQWSCCF-UHFFFAOYSA-N,C14H16N2O2,244.1212,DTXSID3025091,DTXSID3025091,Compound_1842,Spectra_1842
1843,1081772066,CAS_RN: 1081772-06-6,"3,4-DMMC",CC1=C(C=C(C=C1)C(=O)C(C)NC)C,"InChI=1S/C12H17NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3",IBZRXTVDTGVBIS-UHFFFAOYSA-N,C12H17NO,191.1310,-,-,Compound_1843,Spectra_1843
1844,621421,CAS_RN: 621-42-1,3-Acetamidophenol,CC(=O)NC1=CC(=CC=C1)O,"InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)",QLNWXBAGRTUKKI-UHFFFAOYSA-N,C8H9NO2,151.0633,DTXSID3022089,DTXSID3022089,Compound_1844,Spectra_1844
1845,NULL,CAS_RN: NULL,3-Methoxymethamphetamine,CC(CC1=CC(=CC=C1)OC)NC,"InChI=1S/C11H17NO/c1-9(12-2)7-10-5-4-6-11(8-10)13-3/h4-6,8-9,12H,7H2,1-3H3",USQWRDRXXKZFDI-UHFFFAOYSA-N,C11H17NO,179.1310,-,-,Compound_1845,Spectra_1845
1846,NULL,CAS_RN: NULL,3-Methoxytyramine,COC1=C(C=CC(=C1)CCN)O,"InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3",DIVQKHQLANKJQO-UHFFFAOYSA-N,C9H13NO2,167.0946,-,-,Compound_1846,Spectra_1846
1847,92671,CAS_RN: 92-67-1,4-Aminobiphenyl,C1=CC=C(C=C1)C2=CC=C(C=C2)N,"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2",DMVOXQPQNTYEKQ-UHFFFAOYSA-N,C12H11N,169.0891,DTXSID5020071,DTXSID5020071,Compound_1847,Spectra_1847
1848,NULL,CAS_RN: NULL,4-EMC,CCC1=CC=C(C=C1)C(=O)C(C)NC,"InChI=1S/C12H17NO/c1-4-10-5-7-11(8-6-10)12(14)9(2)13-3/h5-9,13H,4H2,1-3H3",FUYPDKFWOHBUFT-UHFFFAOYSA-N,C12H17NO,191.1310,-,-,Compound_1848,Spectra_1848
1849,NULL,CAS_RN: NULL,4-Hydroxy xylazine,CC1=CC(=CC(=C1NC2=NCCCS2)C)O,"InChI=1S/C12H16N2OS/c1-8-6-10(15)7-9(2)11(8)14-12-13-4-3-5-16-12/h6-7,15H,3-5H2,1-2H3,(H,13,14)",FXWQWFCVDXMJNM-UHFFFAOYSA-N,C12H16N2OS,236.0983,DTXSID30675967,DTXSID30675967,Compound_1849,Spectra_1849
1850,95807,CAS_RN: 95-80-7,"2,4-Diaminotoluene",CC1=C(C=C(C=C1)N)N,"InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3",VOZKAJLKRJDJLL-UHFFFAOYSA-N,C7H10N2,122.0844,DTXSID4020402,DTXSID4020402,Compound_1850,Spectra_1850
1851,92340573,CAS_RN: 92340-57-3,5-Hydroxyomeprazole,CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC,"InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)",CMZHQFXXAAIBKE-UHFFFAOYSA-N,C17H19N3O4S,361.1096,-,-,Compound_1851,Spectra_1851
1852,NULL,CAS_RN: NULL,6β-Hydroxy-21-desacetyl deflazacort,CC1=NC2(C(O1)CC3C2(CC(C4C3CC(C5=CC(=O)C=CC45C)O)O)C)C(=O)CO,"InChI=1S/C23H29NO6/c1-11-24-23(18(29)10-25)19(30-11)8-14-13-7-16(27)15-6-12(26)4-5-21(15,2)20(13)17(28)9-22(14,23)3/h4-6,13-14,16-17,19-20,25,27-28H,7-10H2,1-3H3",GUUSJROCWMOQNZ-UHFFFAOYSA-N,C23H29NO6,415.1995,-,-,Compound_1852,Spectra_1852
1853,NULL,CAS_RN: NULL,6β-Hydroxy budesonide,CCCC1OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)O,"InChI=1S/C25H34O7/c1-4-5-21-31-20-10-15-14-9-17(28)16-8-13(27)6-7-23(16,2)22(14)18(29)11-24(15,3)25(20,32-21)19(30)12-26/h6-8,14-15,17-18,20-22,26,28-29H,4-5,9-12H2,1-3H3",JBVVDXJXIDYDMF-UHFFFAOYSA-N,C25H34O7,446.2305,-,-,Compound_1853,Spectra_1853
1854,NULL,CAS_RN: NULL,6 β-Hydroxycortisol,CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O,"InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1",GNFTWPCIRXSCQF-UJXAPRPESA-N,C21H30O6,378.2042,DTXSID80425873,DTXSID80425873,Compound_1854,Spectra_1854
1855,154427,CAS_RN: 154-42-7,6-Thioguanine,C1=NC2=C(N1)C(=S)N=C(N2)N,"InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",WYWHKKSPHMUBEB-UHFFFAOYSA-N,C5H5N5S,167.0266,DTXSID6023652,DTXSID6023652,Compound_1855,Spectra_1855
1856,4928023,CAS_RN: 4928-02-3,7-Aminonitrazepam,C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3,"InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19)",OYOUQHVDCKOOAL-UHFFFAOYSA-N,C15H13N3O,251.1059,DTXSID20197749,DTXSID20197749,Compound_1856,Spectra_1856
1857,34084509,CAS_RN: 34084-50-9,7-Aminoflunitrazepam,CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3F,"InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3",LTCDLGUFORGHGY-UHFFFAOYSA-N,C16H14FN3O,283.1121,DTXSID40187682,DTXSID40187682,Compound_1857,Spectra_1857
1858,29331928,CAS_RN: 29331-92-8,10-Hydroxycarbazepine,C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O,"InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)",BMPDWHIDQYTSHX-UHFFFAOYSA-N,C15H14N2O2,254.1055,DTXSID50865484,DTXSID50865484,Compound_1858,Spectra_1858
1859,34675495,CAS_RN: 34675-49-5,11-Hydroxy-δ(9)-THC,CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)CO)C(=C1)O,"InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3",YCBKSSAWEUDACY-UHFFFAOYSA-N,C21H30O3,330.2195,-,-,Compound_1859,Spectra_1859
1860,734327,CAS_RN: 734-32-7,19-Norandrostenedione,CC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3",JRIZOGLBRPZBLQ-UHFFFAOYSA-N,C18H24O2,272.1776,-,-,Compound_1860,Spectra_1860
1861,NULL,CAS_RN: NULL,20 β-Dihydrocortisol,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O,"InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3",AWWCEQOCFFQUKS-DPDBKTHMSA-N,C21H32O5,364.2250,-,-,Compound_1861,Spectra_1861
1862,NULL,CAS_RN: NULL,20 β-Dihydroprednisolone,CC12CC(C3C(C1CCC2(C(CO)O)O)CCC4=CC(=O)C=CC34C)O,"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3",LCOVYWIXMAJCDS-UHFFFAOYSA-N,C21H30O5,362.2093,-,-,Compound_1862,Spectra_1862
1863,NULL,CAS_RN: NULL,21-Desacetyl deflazacort,CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)CO,"InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3",KENSGCYKTRNIST-UHFFFAOYSA-N,C23H29NO5,399.2046,-,-,Compound_1863,Spectra_1863
1864,NULL,CAS_RN: NULL,Acebutolol,CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C,"InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)",GOEMGAFJFRBGGG-UHFFFAOYSA-N,C18H28N2O4,336.2049,DTXSID2048539,DTXSID2048539,Compound_1864,Spectra_1864
1865,NULL,CAS_RN: NULL,Aceprometazine,CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)C)N(C)C,"InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3",XLOQNFNTQIRSOX-UHFFFAOYSA-N,C19H22N2OS,326.1453,-,-,Compound_1865,Spectra_1865
1866,59665,CAS_RN: 59-66-5,Acetazolamide,CC(=O)NC1=NN=C(S1)S(=O)(=O)N,"InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)",BZKPWHYZMXOIDC-UHFFFAOYSA-N,C4H6N4O3S2,221.9881,DTXSID7022544,DTXSID7022544,Compound_1866,Spectra_1866
1867,302272,CAS_RN: 302-27-2,Aconitine,CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3",XFSBVAOIAHNAPC-UHFFFAOYSA-N,C34H47NO11,645.3149,-,-,Compound_1867,Spectra_1867
1868,NULL,CAS_RN: NULL,Ajmaline,CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C,"InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3",CJDRUOGAGYHKKD-UHFFFAOYSA-N,C20H26N2O2,326.1994,-,-,Compound_1868,Spectra_1868
1869,83130012,CAS_RN: 83130-01-2,Alanycarb,CCOC(=O)CCN(CC1=CC=CC=C1)SN(C)C(=O)ON=C(C)SC,"InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14+",GMAUQNJOSOMMHI-NBVRZTHBSA-N,C17H25N3O4S2,399.1286,-,-,Compound_1869,Spectra_1869
1870,NULL,CAS_RN: NULL,Alfentanil,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC,"InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3",IDBPHNDTYPBSNI-UHFFFAOYSA-N,C21H32N6O3,416.2536,DTXSID9022570,DTXSID9022570,Compound_1870,Spectra_1870
1871,NULL,CAS_RN: NULL,Alfuzosin,CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC,"InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)",WNMJYKCGWZFFKR-UHFFFAOYSA-N,C19H27N5O4,389.2063,DTXSID6048549,DTXSID6048549,Compound_1871,Spectra_1871
1872,84968,CAS_RN: 84-96-8,Alimemazine,CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C,"InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3",ZZHLYYDVIOPZBE-UHFFFAOYSA-N,C18H22N2S,298.1504,DTXSID9023708,DTXSID9023708,Compound_1872,Spectra_1872
1873,584792,CAS_RN: 584-79-2,Allethrin,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,"InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3",ZCVAOQKBXKSDMS-UHFFFAOYSA-N,C19H26O3,302.1882,DTXSID8035180,DTXSID8035180,Compound_1873,Spectra_1873
1874,93710,CAS_RN: 93-71-0,Allidochlor,C=CCN(CC=C)C(=O)CCl,"InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2",MDBGGTQNNUOQRC-UHFFFAOYSA-N,C8H12ClNO,173.0607,DTXSID2041591,DTXSID2041591,Compound_1874,Spectra_1874
1875,519379,CAS_RN: 519-37-9,7-(β-Hydroxyethyl)theophylline,CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO,"InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3",NWPRCRWQMGIBOT-UHFFFAOYSA-N,C9H12N4O3,224.0909,DTXSID5023031,DTXSID5023031,Compound_1875,Spectra_1875
1876,NULL,CAS_RN: NULL,Alminoprofen,CC(C1=CC=C(C=C1)NCC(=C)C)C(=O)O,"InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)",FPHLBGOJWPEVME-UHFFFAOYSA-N,C13H17NO2,219.1259,-,-,Compound_1876,Spectra_1876
1877,NULL,CAS_RN: NULL,α Methylfentanyl,CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3",NGTVDHYUFBKWID-UHFFFAOYSA-N,C23H30N2O,350.2358,DTXSID60273955,DTXSID60273955,Compound_1877,Spectra_1877
1878,850522,CAS_RN: 850-52-2,Altrenogest,CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O,"InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18?,19?,20-,21-/m0/s1",VWAUPFMBXBWEQY-JSRAGOMMSA-N,C21H26O2,310.1933,-,-,Compound_1878,Spectra_1878
1879,134805,CAS_RN: 134-80-5,Amfepramone,CCN(CC)C(C)C(=O)C1=CC=CC=C1,"InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3",XXEPPPIWZFICOJ-UHFFFAOYSA-N,C13H19NO,205.1467,DTXSID6022929,DTXSID6022929,Compound_1879,Spectra_1879
1880,57574091,CAS_RN: 57574-09-1,Amineptine,C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O,"InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)",ONNOFKFOZAJDHT-UHFFFAOYSA-N,C22H27NO2,337.2042,DTXSID1048831,DTXSID1048831,Compound_1880,Spectra_1880
1881,86420,CAS_RN: 86-42-0,Amodiaquine,CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O,"InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)",OVCDSSHSILBFBN-UHFFFAOYSA-N,C20H22ClN3O,355.1451,DTXSID2022597,DTXSID2022597,Compound_1881,Spectra_1881
1882,26787780,CAS_RN: 26787-78-0,Amoxicillin,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C,"InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1",LSQZJLSUYDQPKJ-NJBDSQKTSA-N,C16H19N3O5S,365.1045,DTXSID3037044,DTXSID3037044,Compound_1882,Spectra_1882
1883,161814499,CAS_RN: 161814-49-9,Amprenavir,CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N,"InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1",YMARZQAQMVYCKC-OEMFJLHTSA-N,C25H35N3O6S,505.2247,-,-,Compound_1883,Spectra_1883
1884,80502,CAS_RN: 80-50-2,Anisotropine methylbromide,CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C,"InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1",XGGHHHBGPSNXFE-UHFFFAOYSA-N,C17H32NO2,282.2433,DTXSID70274418,DTXSID70274418,Compound_1884,Spectra_1884
1885,80659,CAS_RN: 80-65-9,AOZ,C1COC(=O)N1N,"InChI=1S/C3H6N2O2/c4-5-1-2-7-3(5)6/h1-2,4H2",KYCJNIUHWNJNCT-UHFFFAOYSA-N,C3H6N2O2,102.0429,DTXSID00229996,DTXSID00229996,Compound_1885,Spectra_1885
1886,41372207,CAS_RN: 41372-20-7,Apomorphine,CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3",VMWNQDUVQKEIOC-UHFFFAOYSA-N,C17H17NO2,267.1259,-,-,Compound_1886,Spectra_1886
1887,37640714,CAS_RN: 37640-71-4,Aprindine,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C3=CC=CC=C3,"InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3",NZLBHDRPUJLHCE-UHFFFAOYSA-N,C22H30N2,322.2409,DTXSID3022615,DTXSID3022615,Compound_1887,Spectra_1887
1888,23964570,CAS_RN: 23964-57-0,Articaine,CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC,"InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)",QTGIAADRBBLJGA-UHFFFAOYSA-N,C13H20N2O3S,284.1195,DTXSID7048536,DTXSID7048536,Compound_1888,Spectra_1888
1889,3244904,CAS_RN: 3244-90-4,Aspon,CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC,"InChI=1S/C12H28O5P2S2/c1-5-9-13-18(20,14-10-6-2)17-19(21,15-11-7-3)16-12-8-4/h5-12H2,1-4H3",IIDFEIDMIKSJSV-UHFFFAOYSA-N,C12H28O5P2S2,378.0853,DTXSID6032510,DTXSID6032510,Compound_1889,Spectra_1889
1890,68844779,CAS_RN: 68844-77-9,Astemizole,COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F,"InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)",GXDALQBWZGODGZ-UHFFFAOYSA-N,C28H31FN4O,458.2482,DTXSID9020110,DTXSID9020110,Compound_1890,Spectra_1890
1891,198904313,CAS_RN: 198904-31-3,Atazanavir,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC,"InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1",AXRYRYVKAWYZBR-GASGPIRDSA-N,C38H52N6O7,704.3897,DTXSID9048691,DTXSID9048691,Compound_1891,Spectra_1891
1892,2804059,CAS_RN: 2804-05-9,Azaperol,C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=CC=CC=N3,"InChI=1S/C19H24FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10,18,24H,3-4,11-15H2",LVXYAFNPMXCRJI-UHFFFAOYSA-N,C19H24FN3O,329.1903,-,-,Compound_1892,Spectra_1892
1893,1649189,CAS_RN: 1649-18-9,Azaperone,C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,"InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2",XTKDAFGWCDAMPY-UHFFFAOYSA-N,C19H22FN3O,327.1747,DTXSID2045361,DTXSID2045361,Compound_1893,Spectra_1893
1894,3964816,CAS_RN: 3964-81-6,Azatadine,CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1,"InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3",SEBMTIQKRHYNIT-UHFFFAOYSA-N,C20H22N2,290.1783,DTXSID6022636,DTXSID6022636,Compound_1894,Spectra_1894
1895,446866,CAS_RN: 446-86-6,Azathioprine,CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],"InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)",LMEKQMALGUDUQG-UHFFFAOYSA-N,C9H7N7O2S,277.0382,DTXSID4020119,DTXSID4020119,Compound_1895,Spectra_1895
1896,641383,CAS_RN: 641-38-3,Alternariol,CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)O)O,"InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3",CEBXXEKPIIDJHL-UHFFFAOYSA-N,C14H10O5,258.0528,DTXSID80214305,DTXSID80214305,Compound_1896,Spectra_1896
1897,2016639,CAS_RN: 2016-63-9,Bamifylline,CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO,"InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3",VVUYEFBRTFASAH-UHFFFAOYSA-N,C20H27N5O3,385.2114,DTXSID0022642,DTXSID0022642,Compound_1897,Spectra_1897
1898,101279,CAS_RN: 101-27-9,Barban,C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl,"InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)",MCOQHIWZJUDQIC-UHFFFAOYSA-N,C11H9Cl2NO2,257.0010,DTXSID3041617,DTXSID3041617,Compound_1898,Spectra_1898
1899,4419390,CAS_RN: 4419-39-0,Beclomethasone,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C,"InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",NBMKJKDGKREAPL-DVTGEIKXSA-N,C22H29ClO5,408.1704,DTXSID5040750,DTXSID5040750,Compound_1899,Spectra_1899
1900,NULL,CAS_RN: NULL,Benazepril,CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O,"InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)",XPCFTKFZXHTYIP-UHFFFAOYSA-N,C24H28N2O5,424.1998,-,-,Compound_1900,Spectra_1900
1901,73483,CAS_RN: 73-48-3,Bendroflumethiazide,C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2,"InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)",HDWIHXWEUNVBIY-UHFFFAOYSA-N,C15H14F3N3O4S2,421.0378,DTXSID5022647,DTXSID5022647,Compound_1901,Spectra_1901
1902,98730042,CAS_RN: 98730-04-2,Benoxacor,CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl,"InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3",PFJJMJDEVDLPNE-UHFFFAOYSA-N,C11H11Cl2NO2,259.0167,DTXSID3029572,DTXSID3029572,Compound_1902,Spectra_1902
1903,99434,CAS_RN: 99-43-4,Benoxinate,CCCCOC1=C(C=CC(=C1)C(=O)OCCN(CC)CC)N,"InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3",CMHHMUWAYWTMGS-UHFFFAOYSA-N,C17H28N2O3,308.2100,DTXSID7048530,DTXSID7048530,Compound_1903,Spectra_1903
1904,NULL,CAS_RN: NULL,Benperidol,C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F,"InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)",FEBOTPHFXYHVPL-UHFFFAOYSA-N,C22H24FN3O2,381.1853,DTXSID7045364,DTXSID7045364,Compound_1904,Spectra_1904
1905,83055996,CAS_RN: 83055-99-6,Bensulfuron methyl,COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC,"InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)",XMQFTWRPUQYINF-UHFFFAOYSA-N,C16H18N4O7S,410.0896,DTXSID7024164,DTXSID7024164,Compound_1905,Spectra_1905
1906,741582,CAS_RN: 741-58-2,Bensulide,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1,"InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3",RRNIZKPFKNDSRS-UHFFFAOYSA-N,C14H24NO4PS3,397.0605,DTXSID9032329,DTXSID9032329,Compound_1906,Spectra_1906
1907,17606314,CAS_RN: 17606-31-4,Bensultap,CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C2=CC=CC=C2,"InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3",YFXPPSKYMBTNAV-UHFFFAOYSA-N,C17H21NO4S4,431.0353,DTXSID6058001,DTXSID6058001,Compound_1907,Spectra_1907
1908,NULL,CAS_RN: NULL,Benthiavalicarb isopropyl,CC(C)C(C(=O)NC(C)C1=NC2=C(S1)C=C(C=C2)F)NC(=O)OC(C)C,"InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15-/m1/s1",USRKFGIXLGKMKU-IAQYHMDHSA-N,C18H24FN3O3S,381.1522,-,-,Compound_1908,Spectra_1908
1909,1022464,CAS_RN: 1022-46-4,Bentranil,C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2,InChI=1S/C14H9NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-9H,HTTLBYITFHMYFK-UHFFFAOYSA-N,C14H9NO2,223.0633,DTXSID60144732,DTXSID60144732,Compound_1909,Spectra_1909
1910,3562843,CAS_RN: 3562-84-3,Benzbromarone,CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br,"InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3",WHQCHUCQKNIQEC-UHFFFAOYSA-N,C17H12Br2O3,421.9153,DTXSID4022652,DTXSID4022652,Compound_1910,Spectra_1910
1911,NULL,CAS_RN: NULL,Benzedrone,CC1=CC=C(C=C1)C(=O)C(C)NCC2=CC=CC=C2,"InChI=1S/C17H19NO/c1-13-8-10-16(11-9-13)17(19)14(2)18-12-15-6-4-3-5-7-15/h3-11,14,18H,12H2,1-2H3",KWHZRPBDEAQYDE-UHFFFAOYSA-N,C17H19NO,253.1467,-,-,Compound_1911,Spectra_1911
1912,156963665,CAS_RN: 156963-66-5,Benzobicyclon,CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl,"InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3",VIXCLRUCUMWJFF-UHFFFAOYSA-N,C22H19ClO4S2,446.0413,DTXSID3057987,DTXSID3057987,Compound_1912,Spectra_1912
1913,22212551,CAS_RN: 22212-55-1,Benzoylprop-ethyl,CCOC(=O)C(C)N(C1=CC(=C(C=C1)Cl)Cl)C(=O)C2=CC=CC=C2,"InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3",SLCGUGMPSUYJAY-UHFFFAOYSA-N,C18H17Cl2NO3,365.0585,DTXSID7040281,DTXSID7040281,Compound_1913,Spectra_1913
1914,156081,CAS_RN: 156-08-1,Benzphetamine,CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2,"InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3",YXKTVDFXDRQTKV-UHFFFAOYSA-N,C17H21N,239.1674,-,-,Compound_1914,Spectra_1914
1915,1929880,CAS_RN: 1929-88-0,Benzthiazuron,CNC(=O)NC1=NC2=CC=CC=C2S1,"InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13)",DTCJYIIKPVRVDD-UHFFFAOYSA-N,C9H9N3OS,207.0466,DTXSID8041662,DTXSID8041662,Compound_1915,Spectra_1915
1916,642728,CAS_RN: 642-72-8,Benzydamine,CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3,"InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3",CNBGNNVCVSKAQZ-UHFFFAOYSA-N,C19H23N3O,309.1841,DTXSID7047859,DTXSID7047859,Compound_1916,Spectra_1916
1917,NULL,CAS_RN: NULL,Benzylfentanyl,CCC(=O)N(C1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3",POQDXIFVWVZVML-UHFFFAOYSA-N,C21H26N2O,322.2045,DTXSID00163705,DTXSID00163705,Compound_1917,Spectra_1917
1918,78995105,CAS_RN: 78995-10-5,β-Hydroxyfentanyl,CCC(=O)N(C1CCN(CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3,"InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3",JEFVHLMGRUJLET-UHFFFAOYSA-N,C22H28N2O2,352.2151,-,-,Compound_1918,Spectra_1918
1919,378449,CAS_RN: 378-44-9,Betamethasone,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",UREBDLICKHMUKA-DVTGEIKXSA-N,C22H29FO5,392.1999,DTXSID3022667,DTXSID3022667,Compound_1919,Spectra_1919
1920,2152445,CAS_RN: 2152-44-5,Betamethasone 17-valerate,CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO,"InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1",SNHRLVCMMWUAJD-SUYDQAKGSA-N,C27H37FO6,476.2574,DTXSID7022673,DTXSID7022673,Compound_1920,Spectra_1920
1921,987246,CAS_RN: 987-24-6,Betamethasone 21-acetate,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3",AKUJBENLRBOFTD-UHFFFAOYSA-N,C24H31FO6,434.2105,-,-,Compound_1921,Spectra_1921
1922,674384,CAS_RN: 674-38-4,Bethanechol,CC(C[N+](C)(C)C)OC(=O)N,"InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1",NZUPCNDJBJXXRF-UHFFFAOYSA-O,C7H16N2O2,160.1212,DTXSID5048398,DTXSID5048398,Compound_1922,Spectra_1922
1923,63659187,CAS_RN: 63659-18-7,Betaxolol,CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O,"InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3",NWIUTZDMDHAVTP-UHFFFAOYSA-N,C18H29NO3,307.2147,DTXSID2022674,DTXSID2022674,Compound_1923,Spectra_1923
1924,514658,CAS_RN: 514-65-8,Biperiden,C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O,"InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2",YSXKPIUOCJLQIE-UHFFFAOYSA-N,C21H29NO,311.2249,DTXSID6022680,DTXSID6022680,Compound_1924,Spectra_1924
1925,603509,CAS_RN: 603-50-9,Bisacodyl,CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3,"InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3",KHOITXIGCFIULA-UHFFFAOYSA-N,C22H19NO4,361.1314,DTXSID1022681,DTXSID1022681,Compound_1925,Spectra_1925
1926,66722449,CAS_RN: 66722-44-9,Bisoprolol,CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O,"InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3",VHYCDWMUTMEGQY-UHFFFAOYSA-N,C18H31NO4,325.2253,DTXSID6022682,DTXSID6022682,Compound_1926,Spectra_1926
1927,33399007,CAS_RN: 33399-00-7,Bromfenvinfos,CCOP(=O)(OCC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl,"InChI=1S/C12H14BrCl2O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+",ORDKAVSHIKNMAN-XYOKQWHBSA-N,C12H14BrCl2O4P,401.9190,-,-,Compound_1927,Spectra_1927
1928,NULL,CAS_RN: NULL,Methylbromfenvinfos,COP(=O)(OC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl,"InChI=1S/C10H10BrCl2O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3/b10-6-",LOOAGTDYKNUDBZ-POHAHGRESA-N,C10H10BrCl2O4P,373.8877,-,-,Compound_1928,Spectra_1928
1929,10457906,CAS_RN: 10457-90-6,Bromperidol,C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F,"InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",RKLNONIVDFXQRX-UHFFFAOYSA-N,C21H23BrFNO2,419.0896,DTXSID0022690,DTXSID0022690,Compound_1929,Spectra_1929
1930,43200802,CAS_RN: 43200-80-2,Zopiclone,CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl,"InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3",GBBSUAFBMRNDJC-UHFFFAOYSA-N,C17H17ClN6O3,388.1051,DTXSID4041155,DTXSID4041155,Compound_1930,Spectra_1930
1931,86226,CAS_RN: 86-22-6,Brompheniramine,CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2,"InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",ZDIGNSYAACHWNL-UHFFFAOYSA-N,C16H19BrN2,318.0732,DTXSID5022691,DTXSID5022691,Compound_1931,Spectra_1931
1932,53772831,CAS_RN: 53772-83-1,Zuclopenthixol,C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO,"InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5+",WFPIAZLQTJBIFN-BLLMUTORSA-N,C22H25ClN2OS,400.1376,DTXSID90110026,DTXSID90110026,Compound_1932,Spectra_1932
1933,2438724,CAS_RN: 2438-72-4,Bufexamac,CCCCOC1=CC=C(C=C1)CC(=O)NO,"InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)",MXJWRABVEGLYDG-UHFFFAOYSA-N,C12H17NO3,223.1208,DTXSID7045368,DTXSID7045368,Compound_1933,Spectra_1933
1934,82626480,CAS_RN: 82626-48-0,Zolpidem,CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C,"InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3",ZAFYATHCZYHLPB-UHFFFAOYSA-N,C19H21N3O,307.1685,DTXSID7045946,DTXSID7045946,Compound_1934,Spectra_1934
1935,35543249,CAS_RN: 35543-24-9,Buflomedil,COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC,"InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3",OWYLAEYXIQKAOL-UHFFFAOYSA-N,C17H25NO4,307.1784,DTXSID5022697,DTXSID5022697,Compound_1935,Spectra_1935
1936,31352826,CAS_RN: 31352-82-6,Zolazepam,CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C,"InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3",GDSCFOSHSOWNDL-UHFFFAOYSA-N,C15H15FN4O,286.1230,DTXSID30185278,DTXSID30185278,Compound_1936,Spectra_1936
1937,146939277,CAS_RN: 146939-27-7,Ziprasidone,C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54,"InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)",MVWVFYHBGMAFLY-UHFFFAOYSA-N,C21H21ClN4OS,412.1125,DTXSID4023753,DTXSID4023753,Compound_1937,Spectra_1937
1938,NULL,CAS_RN: NULL,Zimelidine,CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2,"InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-",OYPPVKRFBIWMSX-SXGWCWSVSA-N,C16H17BrN2,316.0575,DTXSID6048462,DTXSID6048462,Compound_1938,Spectra_1938
1939,117827799,CAS_RN: 117827-79-9,Zilpaterol,CC(C)NC1CCN2C3=C(C1O)C=CC=C3NC2=O,"InChI=1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)",ZSTCZWJCLIRCOJ-UHFFFAOYSA-N,C14H19N3O2,261.1477,-,-,Compound_1939,Spectra_1939
1940,28395031,CAS_RN: 28395-03-1,Bumetanide,CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2,"InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)",MAEIEVLCKWDQJH-UHFFFAOYSA-N,C17H20N2O5S,364.1093,DTXSID5022699,DTXSID5022699,Compound_1940,Spectra_1940
1941,NULL,CAS_RN: NULL,Buphedrine,CCC(C(C1=CC=CC=C1)O)NC,"InChI=1S/C11H17NO/c1-3-10(12-2)11(13)9-7-5-4-6-8-9/h4-8,10-13H,3H2,1-2H3",ROPFLNLFWBUBCT-UHFFFAOYSA-N,C11H17NO,179.1310,-,-,Compound_1941,Spectra_1941
1942,7481892,CAS_RN: 7481-89-2,Zalcitabine,C1CC(OC1CO)N2C=CC(=NC2=O)N,"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1",WREGKURFCTUGRC-POYBYMJQSA-N,C9H13N3O3,211.0957,DTXSID0023747,DTXSID0023747,Compound_1942,Spectra_1942
1943,526363,CAS_RN: 526-36-3,Xylometazoline,CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C,"InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)",HUCJFAOMUPXHDK-UHFFFAOYSA-N,C16H24N2,244.1939,DTXSID8046957,DTXSID8046957,Compound_1943,Spectra_1943
1944,408332796,CAS_RN: 408332-79-6,Buphedrone,CCC(C(=O)C1=CC=CC=C1)NC,"InChI=1S/C11H15NO/c1-3-10(12-2)11(13)9-7-5-4-6-8-9/h4-8,10,12H,3H2,1-2H3",DDPMGIMJSRUULN-UHFFFAOYSA-N,C11H15NO,177.1154,-,-,Compound_1944,Spectra_1944
1945,14293448,CAS_RN: 14293-44-8,Xipamide,CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N,"InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)",MTZBBNMLMNBNJL-UHFFFAOYSA-N,C15H15ClN2O4S,354.0441,DTXSID5023744,DTXSID5023744,Compound_1945,Spectra_1945
1946,2180929,CAS_RN: 2180-92-9,Bupivacaine,CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C,"InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)",LEBVLXFERQHONN-UHFFFAOYSA-N,C18H28N2O,288.2202,DTXSID2022703,DTXSID2022703,Compound_1946,Spectra_1946
1947,137234629,CAS_RN: 137234-62-9,Voriconazole,CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O,"InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1",BCEHBSKCWLPMDN-MGPLVRAMSA-N,C16H14F3N5O,349.1150,DTXSID5046485,DTXSID5046485,Compound_1947,Spectra_1947
1948,42408822,CAS_RN: 42408-82-2,Butorphanol,C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O,"InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1",IFKLAQQSCNILHL-QHAWAJNXSA-N,C21H29NO2,327.2198,DTXSID1022714,DTXSID1022714,Compound_1948,Spectra_1948
1949,33629479,CAS_RN: 33629-47-9,Butralin,CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],"InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3",SPNQRCTZKIBOAX-UHFFFAOYSA-N,C14H21N3O4,295.1532,DTXSID3032337,DTXSID3032337,Compound_1949,Spectra_1949
1950,NULL,CAS_RN: NULL,Butroxydim,CCCC(=O)C1=C(C=C(C(=C1C)C2CC(=C(C(=O)C2)/C(=N/OCC)/CC)O)C)C,"InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3/b25-18+",ZOGDSYNXUXQGHF-XIEYBQDHSA-N,C24H33NO4,399.2410,-,-,Compound_1950,Spectra_1950
1951,NULL,CAS_RN: NULL,Butylate,CCSC(=O)N(CC(C)C)CC(C)C,"InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3",BMTAFVWTTFSTOG-UHFFFAOYSA-N,C11H23NOS,217.1500,DTXSID7023936,DTXSID7023936,Compound_1951,Spectra_1951
1952,NULL,CAS_RN: NULL,Butylone,CCC(C(=O)C1=CC2=C(C=C1)OCO2)NC,"InChI=1S/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3",CGKQZIULZRXRRJ-UHFFFAOYSA-N,C12H15NO3,221.1052,-,-,Compound_1952,Spectra_1952
1953,13956291,CAS_RN: 13956-29-1,Cannabidiol,CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O,"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3",QHMBSVQNZZTUGM-UHFFFAOYSA-N,C21H30O2,314.2246,-,-,Compound_1953,Spectra_1953
1954,521357,CAS_RN: 521-35-7,Cannabinol,CCCCCC1=CC2=C(C(=C1)O)C3=C(C=CC(=C3)C)C(O2)(C)C,"InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3",VBGLYOIFKLUMQG-UHFFFAOYSA-N,C21H26O2,310.1933,DTXSID3048996,DTXSID3048996,Compound_1954,Spectra_1954
1955,22232548,CAS_RN: 22232-54-8,Carbimazole,CCOC(=O)N1C=CN(C1=S)C,"InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3",CFOYWRHIYXMDOT-UHFFFAOYSA-N,C7H10N2O2S,186.0463,DTXSID9022736,DTXSID9022736,Compound_1955,Spectra_1955
1956,486168,CAS_RN: 486-16-8,Carbinoxamine,CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2,"InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3",OJFSXZCBGQGRNV-UHFFFAOYSA-N,C16H19ClN2O,290.1186,DTXSID4022737,DTXSID4022737,Compound_1956,Spectra_1956
1957,16655826,CAS_RN: 16655-82-6,3-Hydroxycarbofuran,CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C,"InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)",RHSUJRQZTQNSLL-UHFFFAOYSA-N,C12H15NO4,237.1001,DTXSID2037506,DTXSID2037506,Compound_1957,Spectra_1957
1958,16709301,CAS_RN: 16709-30-1,3-Ketocarbofuran,CC1(C(=O)C2=C(O1)C(=CC=C2)OC(=O)NC)C,"InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)",WXNZYYXXILQTKX-UHFFFAOYSA-N,C12H13NO4,235.0845,DTXSID10168226,DTXSID10168226,Compound_1958,Spectra_1958
1959,786196,CAS_RN: 786-19-6,Carbophenothion,CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl,"InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3",VEDTXTNSFWUXGQ-UHFFFAOYSA-N,C11H16ClO2PS3,341.9739,DTXSID7022120,DTXSID7022120,Compound_1959,Spectra_1959
1960,55285148,CAS_RN: 55285-14-8,Carbosulfan,CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C,"InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3",JLQUFIHWVLZVTJ-UHFFFAOYSA-N,C20H32N2O3S,380.2134,DTXSID5023950,DTXSID5023950,Compound_1960,Spectra_1960
1961,339435,CAS_RN: 339-43-5,Carbutamide,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)N,"InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)",VDTNNGKXZGSZIP-UHFFFAOYSA-N,C11H17N3O3S,271.0991,DTXSID8022741,DTXSID8022741,Compound_1961,Spectra_1961
1962,5942950,CAS_RN: 5942-95-0,Carpipramine,C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=CC=CC=C53)C(=O)N,"InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)",NWPJLRSCSQHPJV-UHFFFAOYSA-N,C28H38N4O,446.3046,DTXSID40208149,DTXSID40208149,Compound_1962,Spectra_1962
1963,104030548,CAS_RN: 104030-54-8,Carpropamid,CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl,"InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)",RXDMAYSSBPYBFW-UHFFFAOYSA-N,C15H18Cl3NO,333.0454,DTXSID4057922,DTXSID4057922,Compound_1963,Spectra_1963
1964,51781067,CAS_RN: 51781-06-7,Carteolol,CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O,"InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)",LWAFSWPYPHEXKX-UHFFFAOYSA-N,C16H24N2O3,292.1787,DTXSID3022746,DTXSID3022746,Compound_1964,Spectra_1964
1965,72956093,CAS_RN: 72956-09-3,Carvedilol,COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O,"InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3",OGHNVEJMJSYVRP-UHFFFAOYSA-N,C24H26N2O4,406.1893,DTXSID8022747,DTXSID8022747,Compound_1965,Spectra_1965
1966,NULL,CAS_RN: NULL,Cefatriaxone,CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-",VAAUVRVFOQPIGI-GYRAYZOKSA-N,C18H18N8O7S3,554.0461,-,-,Compound_1966,Spectra_1966
1967,56980939,CAS_RN: 56980-93-9,Celiprolol,CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C,"InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)",JOATXPAWOHTVSZ-UHFFFAOYSA-N,C20H33N3O4,379.2471,DTXSID3020259,DTXSID3020259,Compound_1967,Spectra_1967
1968,71610009,CAS_RN: 71610-00-9,Cephalomannine,CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O,"InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1",DBXFAPJCZABTDR-UJLUYDJNSA-N,C45H53NO14,831.3466,-,-,Compound_1968,Spectra_1968
1969,NULL,CAS_RN: NULL,Cevadine,CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C,"InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1",DBUCFOVFALNEOO-HWBIYQLFSA-N,C32H49NO9,591.3407,DTXSID4058237,DTXSID4058237,Compound_1969,Spectra_1969
1970,2164092,CAS_RN: 2164-09-2,Chloranocryl,CC(=C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,"InChI=1S/C10H9Cl2NO/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,1H2,2H3,(H,13,14)",VCBRBUKGTWLJOB-UHFFFAOYSA-N,C10H9Cl2NO,229.0061,DTXSID2020424,DTXSID2020424,Compound_1970,Spectra_1970
1971,80773,CAS_RN: 80-77-3,Chlormezanone,CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl,"InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3",WEQAYVWKMWHEJO-UHFFFAOYSA-N,C11H12ClNO3S,273.0226,DTXSID3022798,DTXSID3022798,Compound_1971,Spectra_1971
1972,58946,CAS_RN: 58-94-6,Chlorothiazide,C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2,"InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)",JBMKAUGHUNFTOL-UHFFFAOYSA-N,C7H6ClN3O4S2,294.9488,DTXSID0022800,DTXSID0022800,Compound_1972,Spectra_1972
1973,84015,CAS_RN: 84-01-5,Chlorproethazine,CCN(CC)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,"InChI=1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3",DBOUGBAQLIXZLV-UHFFFAOYSA-N,C19H23ClN2S,346.1270,DTXSID80232882,DTXSID80232882,Compound_1973,Spectra_1973
1974,50533,CAS_RN: 50-53-3,Chlorpromazine,CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",ZPEIMTDSQAKGNT-UHFFFAOYSA-N,C17H19ClN2S,318.0957,DTXSID0022808,DTXSID0022808,Compound_1974,Spectra_1974
1975,113597,CAS_RN: 113-59-7,Chlorprothixene,CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,"InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-",WSPOMRSOLSGNFJ-AUWJEWJLSA-N,C18H18ClNS,315.0848,-,-,Compound_1975,Spectra_1975
1976,77361,CAS_RN: 77-36-1,Chlorthalidone,C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O,"InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)",JIVPVXMEBJLZRO-UHFFFAOYSA-N,C14H11ClN2O4S,338.0128,DTXSID4022812,DTXSID4022812,Compound_1976,Spectra_1976
1977,NULL,CAS_RN: NULL,Chlortetracycline,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O,"InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)",DHPRQBPJLMKORJ-UHFFFAOYSA-N,C22H23ClN2O8,478.1143,-,-,Compound_1977,Spectra_1977
1978,141845821,CAS_RN: 141845-82-1,Ciclesonide,CC(C)C(=O)OCC(=O)C12C(CC3C1(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)OC(O2)C6CCCCC6,"InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29?,30-,31-,32+/m0/s1",LUKZNWIVRBCLON-FOMURGDPSA-N,C32H44O7,540.3087,-,-,Compound_1978,Spectra_1978
1979,92077786,CAS_RN: 92077-78-6,Cilazapril,CCOC(=O)C(CCC1=CC=CC=C1)NC2CCCN3CCCC(N3C2=O)C(=O)O,"InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1",HHHKFGXWKKUNCY-FHWLQOOXSA-N,C22H31N3O5,417.2264,DTXSID1048629,DTXSID1048629,Compound_1979,Spectra_1979
1980,54239371,CAS_RN: 54239-37-1,Cimaterol,CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O,"InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3",BUXRLJCGHZZYNE-UHFFFAOYSA-N,C12H17N3O,219.1372,DTXSID2045652,DTXSID2045652,Compound_1980,Spectra_1980
1981,NULL,CAS_RN: NULL,Cimbuterol,CC(C)(C)NCC(C1=CC(=C(C=C1)N)C#N)O,"InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3",YKKQAXQGZIBJFS-UHFFFAOYSA-N,C13H19N3O,233.1528,DTXSID30388626,DTXSID30388626,Compound_1981,Spectra_1981
1982,NULL,CAS_RN: NULL,Cinnarizine,C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10-",DERZBLKQOCDDDZ-RAXLEYEMSA-N,C26H28N2,368.2252,-,-,Compound_1982,Spectra_1982
1983,NULL,CAS_RN: NULL,Clanobutin,COC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C18H18ClNO4/c1-24-16-10-8-15(9-11-16)20(12-2-3-17(21)22)18(23)13-4-6-14(19)7-5-13/h4-11H,2-3,12H2,1H3,(H,21,22)",VUPBWNXFSDRWJE-UHFFFAOYSA-N,C18H18ClNO4,347.0924,DTXSID10184628,DTXSID10184628,Compound_1983,Spectra_1983
1984,NULL,CAS_RN: NULL,Clemastine,CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C,"InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1",YNNUSGIPVFPVBX-NHCUHLMSSA-N,C21H26ClNO,343.1703,DTXSID2022832,DTXSID2022832,Compound_1984,Spectra_1984
1985,37158477,CAS_RN: 37158-47-7,Clenpenterol,CCC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O,"InChI=1S/C13H20Cl2N2O/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8/h5-6,11,17-18H,4,7,16H2,1-3H3",QVBOTMGSBYXVJQ-UHFFFAOYSA-N,C13H20Cl2N2O,290.0953,-,-,Compound_1985,Spectra_1985
1986,38339116,CAS_RN: 38339-11-6,Clenproperol,CC(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O,"InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3",JXUDZCJTCKCTQK-UHFFFAOYSA-N,C11H16Cl2N2O,262.0640,-,-,Compound_1986,Spectra_1986
1987,22316478,CAS_RN: 22316-47-8,Clobazam,CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,"InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3",CXOXHMZGEKVPMT-UHFFFAOYSA-N,C16H13ClN2O2,300.0666,DTXSID2046759,DTXSID2046759,Compound_1987,Spectra_1987
1988,25122467,CAS_RN: 25122-46-7,Clobetasol propionate,CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl,"InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1",CBGUOGMQLZIXBE-XGQKBEPLSA-N,C25H32ClFO5,466.1922,DTXSID6045907,DTXSID6045907,Compound_1988,Spectra_1988
1989,25122570,CAS_RN: 25122-57-0,Clobetasone butyrate,CCCC(=O)OC1(C(CC2C1(CC(=O)C3(C2CCC4=CC(=O)C=CC43C)F)C)C)C(=O)CCl,"InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1",FBRAWBYQGRLCEK-AVVSTMBFSA-N,C26H32ClFO5,478.1922,DTXSID3046823,DTXSID3046823,Compound_1989,Spectra_1989
1990,14860492,CAS_RN: 14860-49-2,Clobutinol,CC(CN(C)C)C(C)(CC1=CC=C(C=C1)Cl)O,"InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3",KVHHQGIIZCJATJ-UHFFFAOYSA-N,C14H22ClNO,255.1390,DTXSID2022838,DTXSID2022838,Compound_1990,Spectra_1990
1991,637070,CAS_RN: 637-07-0,Clofibrate,CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,"InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3",KNHUKKLJHYUCFP-UHFFFAOYSA-N,C12H15ClO3,242.0710,DTXSID3020336,DTXSID3020336,Compound_1991,Spectra_1991
1992,92953101,CAS_RN: 92953-10-1,Clofilium,CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl,"InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1",WPSYTTKBGAZSCX-UHFFFAOYSA-N,C21H37ClN,338.2615,DTXSID9048568,DTXSID9048568,Compound_1992,Spectra_1992
1993,533459,CAS_RN: 533-45-9,Clomethiazole,CC1=C(SC=N1)CCCl,"InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3",PCLITLDOTJTVDJ-UHFFFAOYSA-N,C6H8ClNS,161.0066,DTXSID6022842,DTXSID6022842,Compound_1993,Spectra_1993
1994,33671464,CAS_RN: 33671-46-4,Clotiazepam,CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C,"InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3",CHBRHODLKOZEPZ-UHFFFAOYSA-N,C16H15ClN2OS,318.0594,DTXSID0022852,DTXSID0022852,Compound_1994,Spectra_1994
1995,34233697,CAS_RN: 34233-69-7,Clozapine N-oxide,C[N+]1(CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl)[O-],"InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3",WYRDWWAASBTJLM-UHFFFAOYSA-N,C18H19ClN4O,342.1247,-,-,Compound_1995,Spectra_1995
1996,64868,CAS_RN: 64-86-8,Colchicine,CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC,"InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)",IAKHMKGGTNLKSZ-UHFFFAOYSA-N,C22H25NO6,399.1682,DTXSID20274387,DTXSID20274387,Compound_1996,Spectra_1996
1997,3238606,CAS_RN: 3238-60-6,Coniine,CCCC1CCCCN1,"InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3",NDNUANOUGZGEPO-UHFFFAOYSA-N,C8H17N,127.1361,DTXSID3046821,DTXSID3046821,Compound_1997,Spectra_1997
1998,508758,CAS_RN: 508-75-8,Convallatoxin,CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O,"InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18?,19-,20+,22-,23+,24+,25?,26+,27-,28-,29-/m0/s1",HULMNSIAKWANQO-UZQFYTNMSA-N,C29H42O10,550.2778,-,-,Compound_1998,Spectra_1998
1999,57227,CAS_RN: 57-22-7,Vincristine,CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1",OGWKCGZFUXNPDA-XQKSVPLYSA-N,C46H56N4O10,824.3996,DTXSID1032278,DTXSID1032278,Compound_1999,Spectra_1999
2000,46817918,CAS_RN: 46817-91-8,Viloxazine,CCOC1=CC=CC=C1OCC2CNCCO2,"InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3",YWPHCCPCQOJSGZ-UHFFFAOYSA-N,C13H19NO3,237.1365,DTXSID6057900,DTXSID6057900,Compound_2000,Spectra_2000
2001,2198927,CAS_RN: 2198-92-7,Verrucarol,CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)O)C)CO,"InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11-,12-,13?,14-,15?/m1/s1",ZSRVBNXAPSQDFY-CXOCQXMISA-N,C15H22O4,266.1518,-,-,Compound_2001,Spectra_2001
2002,1929777,CAS_RN: 1929-77-7,Vernolate,CCCN(CCC)C(=O)SCCC,"InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3",OKUGPJPKMAEJOE-UHFFFAOYSA-N,C10H21NOS,203.1344,DTXSID7024376,DTXSID7024376,Compound_2002,Spectra_2002
2003,78995183,CAS_RN: 78995-18-3,cis-Mefentanyl,CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22+/m0/s1",MLQRZXNZHAOCHQ-SIKLNZKXSA-N,C23H30N2O,350.2358,-,-,Compound_2003,Spectra_2003
2004,1264728,CAS_RN: 1264-72-8,Colistin,CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O,"InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1",YKQOSKADJPQZHB-QNPLFGSASA-N,C52H98N16O13,1154.7499,-,-,Compound_2004,Spectra_2004
2005,2203976,CAS_RN: 2203-97-6,Cortisol 21 hemisuccinate,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)O)O)C)O,"InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1",VWQWXZAWFPZJDA-CGVGKPPMSA-N,C25H34O8,462.2254,DTXSID40872905,DTXSID40872905,Compound_2005,Spectra_2005
2006,1110403,CAS_RN: 1110-40-3,Cortivazol,CC1CC2C3C=C(C4=CC5=C(CC4(C3C(CC2(C1(C(=O)COC(=O)C)O)C)O)C)C=NN5C6=CC=CC=C6)C,"InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1",RKHQGWMMUURILY-UHRZLXHJSA-N,C32H38N2O5,530.2781,DTXSID40149442,DTXSID40149442,Compound_2006,Spectra_2006
2007,3546030,CAS_RN: 3546-03-0,Cyamemazine,CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C#N)CN(C)C,"InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3",SLFGIOIONGJGRT-UHFFFAOYSA-N,C19H21N3S,323.1456,-,-,Compound_2007,Spectra_2007
2008,303537,CAS_RN: 303-53-7,Cyclobenzaprine,CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31,"InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3",JURKNVYFZMSNLP-UHFFFAOYSA-N,C20H21N,275.1674,DTXSID0046933,DTXSID0046933,Compound_2008,Spectra_2008
2009,508770,CAS_RN: 508-77-0,Cymarin,CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O,"InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1",XQCGNURMLWFQJR-ZNDDOCHDSA-N,C30H44O9,548.2985,-,-,Compound_2009,Spectra_2009
2010,129033,CAS_RN: 129-03-3,Cyproheptadine,CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1,"InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3",JJCFRYNCJDLXIK-UHFFFAOYSA-N,C21H21N,287.1674,DTXSID8022872,DTXSID8022872,Compound_2010,Spectra_2010
2011,485358,CAS_RN: 485-35-8,Cytisine,C1C2CNCC1C3=CC=CC(=O)N3C2,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2",ANJTVLIZGCUXLD-UHFFFAOYSA-N,C11H14N2O,190.1106,DTXSID80274727,DTXSID80274727,Compound_2011,Spectra_2011
2012,17230885,CAS_RN: 17230-88-5,Danazol,CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5,"InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1",POZRVZJJTULAOH-LHZXLZLDSA-N,C22H27NO2,337.2042,DTXSID2022880,DTXSID2022880,Compound_2012,Spectra_2012
2013,206361991,CAS_RN: 206361-99-1,Darunavir,CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N,"InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)",CJBJHOAVZSMMDJ-UHFFFAOYSA-N,C27H37N3O7S,547.2352,-,-,Compound_2013,Spectra_2013
2014,42399406,CAS_RN: 42399-40-6,Desacetyl diltiazem,CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC,"InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3",NZHUXMZTSSZXSB-UHFFFAOYSA-N,C20H24N2O3S,372.1508,-,-,Compound_2014,Spectra_2014
2015,24701517,CAS_RN: 24701-51-7,Demexiptiline,CNCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31,"InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3",SEDQWOMFMIJKCU-UHFFFAOYSA-N,C18H18N2O,278.1419,DTXSID40179441,DTXSID40179441,Compound_2015,Spectra_2015
2016,56473,CAS_RN: 56-47-3,Deoxycorticosterone acetate,CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,"InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1",VPGRYOFKCNULNK-ACXQXYJUSA-N,C23H32O4,372.2301,DTXSID6022894,DTXSID6022894,Compound_2016,Spectra_2016
2017,4346387,CAS_RN: 4346-38-7,Des(2-hydroxyethyl)opipramol,C1CN(CCN1)CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42,"InChI=1S/C21H25N3/c1-3-8-20-18(6-1)10-11-19-7-2-4-9-21(19)24(20)15-5-14-23-16-12-22-13-17-23/h1-4,6-11,22H,5,12-17H2",KDUIIIUHZIHOHE-UHFFFAOYSA-N,C21H25N3,319.2048,-,-,Compound_2017,Spectra_2017
2018,46868193,CAS_RN: 46868-19-3,Desmethyl nefopam,C1COC(C2=CC=CC=C2CN1)C3=CC=CC=C3,"InChI=1S/C16H17NO/c1-2-6-13(7-3-1)16-15-9-5-4-8-14(15)12-17-10-11-18-16/h1-9,16-17H,10-12H2",ZMOHJRCONJZNKH-UHFFFAOYSA-N,C16H17NO,239.1310,-,-,Compound_2018,Spectra_2018
2019,144010855,CAS_RN: 144010-85-5,Desmethylcitalopram,CNCCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,"InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3",PTJADDMMFYXMMG-UHFFFAOYSA-N,C19H19FN2O,310.1481,DTXSID90881082,DTXSID90881082,Compound_2019,Spectra_2019
2020,6104718,CAS_RN: 6104-71-8,Desmethylclozapine,c1ccc2c(c1)C(=Nc3cc(ccc3N2)Cl)N4CCNCC4,"InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2",JNNOSTQEZICQQP-UHFFFAOYSA-N,C17H17ClN4,312.1142,DTXSID0042616,DTXSID0042616,Compound_2020,Spectra_2020
2021,61337686,CAS_RN: 61337-68-6,Desmethylmirtazapine,C1CN2C(CN1)C3=CC=CC=C3CC4=C2N=CC=C4,"InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2",FGLAMNFOHWVQOH-UHFFFAOYSA-N,C16H17N3,251.1422,-,-,Compound_2021,Spectra_2021
2022,638948,CAS_RN: 638-94-8,Desonide,CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)C,"InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1",WBGKWQHBNHJJPZ-LECWWXJVSA-N,C24H32O6,416.2199,DTXSID7046756,DTXSID7046756,Compound_2022,Spectra_2022
2023,382672,CAS_RN: 382-67-2,Desoxymethasone,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)C)O)F)C,"InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1",VWVSBHGCDBMOOT-IIEHVVJPSA-N,C22H29FO4,376.2050,DTXSID3045647,DTXSID3045647,Compound_2023,Spectra_2023
2024,122861410,CAS_RN: 122861-41-0,Despropionyl p-fluoro fentanyl,C1CN(CCC1NC2=CC=C(C=C2)F)CCC3=CC=CC=C3,"InChI=1S/C19H23FN2/c20-17-6-8-18(9-7-17)21-19-11-14-22(15-12-19)13-10-16-4-2-1-3-5-16/h1-9,19,21H,10-15H2",WWDHLOLWLHHFBH-UHFFFAOYSA-N,C19H23FN2,298.1845,DTXSID10618291,DTXSID10618291,Compound_2024,Spectra_2024
2025,86347151,CAS_RN: 86347-15-1,Detomidine,CC1=C(C(=CC=C1)CC2=CN=CN2)C,"InChI=1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)",RHDJRPPFURBGLQ-UHFFFAOYSA-N,C12H14N2,186.1157,DTXSID00227457,DTXSID00227457,Compound_2025,Spectra_2025
2026,469625,CAS_RN: 469-62-5,Dextropropoxyphene,CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C,"InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1",XLMALTXPSGQGBX-GCJKJVERSA-N,C22H29NO2,339.2198,DTXSID1023524,DTXSID1023524,Compound_2026,Spectra_2026
2027,2886659,CAS_RN: 2886-65-9,Norfludiazepam,C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F,"InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)",UVCOILFBWYKHHB-UHFFFAOYSA-N,C15H10ClFN2O,288.0466,DTXSID30183057,DTXSID30183057,Compound_2027,Spectra_2027
2028,364987,CAS_RN: 364-98-7,Diazoxide,CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl,"InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)",GDLBFKVLRPITMI-UHFFFAOYSA-N,C8H7ClN2O2S,229.9917,DTXSID7022914,DTXSID7022914,Compound_2028,Spectra_2028
2029,4498322,CAS_RN: 4498-32-2,Dibenzepine,CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C,"InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3",QPGGEKPRGVJKQB-UHFFFAOYSA-N,C18H21N3O,295.1685,DTXSID7022916,DTXSID7022916,Compound_2029,Spectra_2029
2030,802286835,CAS_RN: 802286-83-5,Dibutylone,CCC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C,"InChI=1S/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3",USEBIPUIVPERGC-UHFFFAOYSA-N,C13H17NO3,235.1208,-,-,Compound_2030,Spectra_2030
2031,79618,CAS_RN: 79-61-8,Dichlorisone acetate,CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)Cl)C)O,"InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1",YNNURTVKPVJVEI-GSLJADNHSA-N,C23H28Cl2O5,454.1314,-,-,Compound_2031,Spectra_2031
2032,15845962,CAS_RN: 15845-96-2,Diflucortolone pivalate,CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)COC(=O)C(C)(C)C)C)O)F)C)F,"InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1",UWGRWFCLGQWKPR-GSTUPEFVSA-N,C27H36F2O5,478.2531,DTXSID70166425,DTXSID70166425,Compound_2032,Spectra_2032
2033,84695,CAS_RN: 84-69-5,Diisobutylphthalate,CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C,"InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3",MGWAVDBGNNKXQV-UHFFFAOYSA-N,C16H22O4,278.1518,DTXSID9022522,DTXSID9022522,Compound_2033,Spectra_2033
2034,105419,CAS_RN: 105-41-9,Dimethylamylamine,CCC(C)CC(C)N,"InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3",YAHRDLICUYEDAU-UHFFFAOYSA-N,C7H17N,115.1361,-,-,Compound_2034,Spectra_2034
2035,2430275,CAS_RN: 2430-27-5,Valpromide,CCCC(CCC)C(=O)N,"InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)",OMOMUFTZPTXCHP-UHFFFAOYSA-N,C8H17NO,143.1310,DTXSID1023734,DTXSID1023734,Compound_2035,Spectra_2035
2036,NULL,CAS_RN: NULL,Valethamate,CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC,"InChI=1S/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1",UPPMZCXMQRVMME-UHFFFAOYSA-N,C19H32NO2,306.2433,-,-,Compound_2036,Spectra_2036
2037,181695727,CAS_RN: 181695-72-7,Valdecoxib,CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N,"InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)",LNPDTQAFDNKSHK-UHFFFAOYSA-N,C16H14N2O3S,314.0725,DTXSID6044226,DTXSID6044226,Compound_2037,Spectra_2037
2038,34661751,CAS_RN: 34661-75-1,Urapidil,CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC,"InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3",ICMGLRUYEQNHPF-UHFFFAOYSA-N,C20H29N5O3,387.2270,DTXSID9021425,DTXSID9021425,Compound_2038,Spectra_2038
2039,83657221,CAS_RN: 83657-22-1,Uniconazole,CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,"InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+",YNWVFADWVLCOPU-MDWZMJQESA-N,C15H18ClN3O,291.1138,DTXSID7032505,DTXSID7032505,Compound_2039,Spectra_2039
2040,1401690,CAS_RN: 1401-69-0,Tylosin,CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+",WBPYTXDJUQJLPQ-LLMNDNAOSA-N,C46H77NO17,915.5192,-,-,Compound_2040,Spectra_2040
2041,15351094,CAS_RN: 15351-09-4,Metamfepramone,CC(C(=O)C1=CC=CC=C1)N(C)C,"InChI=1S/C11H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9H,1-3H3",KBHMHROOFHVLBA-UHFFFAOYSA-N,C11H15NO,177.1154,DTXSID7057650,DTXSID7057650,Compound_2041,Spectra_2041
2042,7456248,CAS_RN: 7456-24-8,Dimetotiazine,CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)S(=O)(=O)N(C)C)N(C)C,"InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3",VWNWVCJGUMZDIU-UHFFFAOYSA-N,C19H25N3O2S2,391.1388,DTXSID6023076,DTXSID6023076,Compound_2042,Spectra_2042
2043,518672,CAS_RN: 518-67-2,Dimidium,C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N,"InChI=1S/C20H17N3/c1-23-19-12-15(22)8-10-17(19)16-9-7-14(21)11-18(16)20(23)13-5-3-2-4-6-13/h2-12,22H,21H2,1H3/p+1",MRYUEHRAIMRPNB-UHFFFAOYSA-O,C20H17N3,299.1422,-,-,Compound_2043,Spectra_2043
2044,58322,CAS_RN: 58-32-2,Dipyridamole,C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO,"InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2",IZEKFCXSFNUWAM-UHFFFAOYSA-N,C24H40N8O4,504.3173,DTXSID6040668,DTXSID6040668,Compound_2044,Spectra_2044
2045,1508754,CAS_RN: 1508-75-4,Tropicamide,CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2,"InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3",BGDKAVGWHJFAGW-UHFFFAOYSA-N,C17H20N2O2,284.1525,DTXSID8045220,DTXSID8045220,Compound_2045,Spectra_2045
2046,27574249,CAS_RN: 27574-24-9,Tropatepine,CN1C2CCC1CC(=C3C4=CC=CC=C4CSC5=CC=CC=C53)C2,"InChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3",JOQKFRLFXDPXHX-UHFFFAOYSA-N,C22H23NS,333.1551,-,-,Compound_2046,Spectra_2046
2047,131983727,CAS_RN: 131983-72-7,Triticonazole,CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C,"InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+",PPDBOQMNKNNODG-NTEUORMPSA-N,C17H20ClN3O,317.1295,-,-,Compound_2047,Spectra_2047
2048,91816,CAS_RN: 91-81-6,Tripelennamine,CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",UFLGIAIHIAPJJC-UHFFFAOYSA-N,C16H21N3,255.1735,DTXSID8023717,DTXSID8023717,Compound_2048,Spectra_2048
2049,1082888,CAS_RN: 1082-88-8,Trimethoxyamphetamine,CC(CC1=CC(=C(C(=C1)OC)OC)OC)N,"InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3",WGTASENVNYJZBK-UHFFFAOYSA-N,C12H19NO3,225.1365,-,-,Compound_2049,Spectra_2049
2050,3737095,CAS_RN: 3737-09-5,Disopyramide,CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C,"InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)",UVTNFZQICZKOEM-UHFFFAOYSA-N,C21H29N3O,339.2311,DTXSID1045536,DTXSID1045536,Compound_2050,Spectra_2050
2051,5011347,CAS_RN: 5011-34-7,Trimetazidine,COC1=CC(=CC(=C1OC)OC)CN2CCNCC2,"InChI=1S/C14H22N2O3/c1-17-12-8-11(9-13(18-2)14(12)19-3)10-16-6-4-15-5-7-16/h8-9,15H,4-7,10H2,1-3H3",OVEVYSWOILUFMF-UHFFFAOYSA-N,C14H22N2O3,266.1630,-,-,Compound_2051,Spectra_2051
2052,38910735,CAS_RN: 38910-73-5,D-Norpropoxyphene,CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC,"InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3",IKACRWYHQXOSGM-UHFFFAOYSA-N,C21H27NO2,325.2042,-,-,Compound_2052,Spectra_2052
2053,NULL,CAS_RN: NULL,Dobutamine,CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O,"InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3",JRWZLRBJNMZMFE-UHFFFAOYSA-N,C18H23NO3,301.1678,DTXSID3022958,DTXSID3022958,Compound_2053,Spectra_2053
2054,57808669,CAS_RN: 57808-66-9,Domperidone,C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O,"InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)",FGXWKSZFVQUSTL-UHFFFAOYSA-N,C22H24ClN5O2,425.1619,DTXSID1045116,DTXSID1045116,Compound_2054,Spectra_2054
2055,144116,CAS_RN: 144-11-6,Trihexyphenidyl,C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O,"InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2",HWHLPVGTWGOCJO-UHFFFAOYSA-N,C20H31NO,301.2406,DTXSID4023705,DTXSID4023705,Compound_2055,Spectra_2055
2056,146543,CAS_RN: 146-54-3,Triflupromazine,CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F,"InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3",XSCGXQMFQXDFCW-UHFFFAOYSA-N,C18H19F3N2S,352.1221,DTXSID9023704,DTXSID9023704,Compound_2056,Spectra_2056
2057,469216,CAS_RN: 469-21-6,Doxylamine,CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C,"InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3",HCFDWZZGGLSKEP-UHFFFAOYSA-N,C17H22N2O,270.1732,DTXSID1022970,DTXSID1022970,Compound_2057,Spectra_2057
2058,309295,CAS_RN: 309-29-5,Doxapram,CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4,"InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3",XFDJYSQDBULQSI-UHFFFAOYSA-N,C24H30N2O2,378.2307,DTXSID2022963,DTXSID2022963,Compound_2058,Spectra_2058
2059,26644462,CAS_RN: 26644-46-2,Triforine,C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O,"InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)",RROQIUMZODEXOR-UHFFFAOYSA-N,C10H14Cl6N4O2,431.9248,DTXSID5032654,DTXSID5032654,Compound_2059,Spectra_2059
2060,749133,CAS_RN: 749-13-3,Trifluperidol,C1CN(CCC1(C2=CC(=CC=C2)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F,"InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2",GPMXUUPHFNMNDH-UHFFFAOYSA-N,C22H23F4NO2,409.1665,DTXSID4023703,DTXSID4023703,Compound_2060,Spectra_2060
2061,117895,CAS_RN: 117-89-5,Trifluoperazine,CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,"InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3",ZEWQUBUPAILYHI-UHFFFAOYSA-N,C21H24F3N3S,407.1643,DTXSID1046928,DTXSID1046928,Compound_2061,Spectra_2061
2062,548732,CAS_RN: 548-73-2,Droperidol,C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F,"InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)",RMEDXOLNCUSCGS-UHFFFAOYSA-N,C22H22FN3O2,379.1696,DTXSID6022973,DTXSID6022973,Compound_2062,Spectra_2062
2063,67392874,CAS_RN: 67392-87-4,Drospirenone,CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C,"InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1",METQSPRSQINEEU-HXCATZOESA-N,C24H30O3,366.2195,DTXSID7046465,DTXSID7046465,Compound_2063,Spectra_2063
2064,136434349,CAS_RN: 136434-34-9,Duloxetine,CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32,"InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1",ZEUITGRIYCTCEM-KRWDZBQOSA-N,C18H19NOS,297.1187,DTXSID6048385,DTXSID6048385,Compound_2064,Spectra_2064
2065,90729434,CAS_RN: 90729-43-4,Ebastine,CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3",MJJALKDDGIKVBE-UHFFFAOYSA-N,C32H39NO2,469.2981,DTXSID6046472,DTXSID6046472,Compound_2065,Spectra_2065
2066,481378,CAS_RN: 481-37-8,Ecgonine,CN1C2CCC1C(C(C2)O)C(=O)O,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)",PHMBVCPLDPDESM-UHFFFAOYSA-N,C9H15NO3,185.1052,-,-,Compound_2066,Spectra_2066
2067,41814782,CAS_RN: 41814-78-2,Tricyclazole,CC1=C2C(=CC=C1)SC3=NN=CN23,"InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3",DQJCHOQLCLEDLL-UHFFFAOYSA-N,C9H7N3S,189.0361,DTXSID7037478,DTXSID7037478,Compound_2067,Spectra_2067
2068,116381,CAS_RN: 116-38-1,Edrophonium,CC[N+](C)(C)C1=CC(=CC=C1)O,"InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1",VWLHWLSRQJQWRG-UHFFFAOYSA-O,C10H15NO,165.1154,DTXSID4046943,DTXSID4046943,Compound_2068,Spectra_2068
2069,154598524,CAS_RN: 154598-52-4,Efavirenz,C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F,"InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1",XPOQHMRABVBWPR-ZDUSSCGKSA-N,C14H9ClF3NO2,315.0274,DTXSID9046029,DTXSID9046029,Compound_2069,Spectra_2069
2070,483181,CAS_RN: 483-18-1,Emetine,CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3",AUVVAXYIELKVAI-UHFFFAOYSA-N,C29H40N2O4,480.2988,-,-,Compound_2070,Spectra_2070
2071,327980,CAS_RN: 327-98-0,Trichloronat,CCOP(=S)(CC)OC1=CC(=C(C=C1Cl)Cl)Cl,"InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3",ANIAQSUBRGXWLS-UHFFFAOYSA-N,C10H12Cl3O2PS,331.9361,DTXSID9038420,DTXSID9038420,Compound_2071,Spectra_2071
2072,143491570,CAS_RN: 143491-57-0,Emtricibatine,C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F,"InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1",XQSPYNMVSIKCOC-NTSWFWBYSA-N,C8H10FN3O3S,247.0427,DTXSID0040129,DTXSID0040129,Compound_2072,Spectra_2072
2073,76420729,CAS_RN: 76420-72-9,Enalaprilat,CC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O,"InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1",LZFZMUMEGBBDTC-QEJZJMRPSA-N,C18H24N2O5,348.1685,-,-,Compound_2073,Spectra_2073
2074,24017478,CAS_RN: 24017-47-8,Triazophos,CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,"InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3",AMFGTOFWMRQMEM-UHFFFAOYSA-N,C12H16N3O3PS,313.0650,DTXSID9037612,DTXSID9037612,Compound_2074,Spectra_2074
2075,299423,CAS_RN: 299-42-3,(-)-Ephedrine,CC(C(C1=CC=CC=C1)O)NC,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1",KWGRBVOPPLSCSI-WPRPVWTQSA-N,C10H15NO,165.1154,DTXSID0022985,DTXSID0022985,Compound_2075,Spectra_2075
2076,28911015,CAS_RN: 28911-01-5,Triazolam,CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl,"InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3",JOFWLTCLBGQGBO-UHFFFAOYSA-N,C17H12Cl2N4,342.0439,DTXSID6046763,DTXSID6046763,Compound_2076,Spectra_2076
2077,396010,CAS_RN: 396-01-0,Triamterene,C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N,"InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)",FNYLWPVRPXGIIP-UHFFFAOYSA-N,C12H11N7,253.1076,DTXSID6021373,DTXSID6021373,Compound_2077,Spectra_2077
2078,5611518,CAS_RN: 5611-51-8,Triamcinolone hexacetonide,CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)COC(=O)CC(C)(C)C)C)O)F)C)C,"InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1",TZIZWYVVGLXXFV-FLRHRWPCSA-N,C30H41FO7,532.2836,DTXSID0048634,DTXSID0048634,Compound_2078,Spectra_2078
2079,107724209,CAS_RN: 107724-20-9,Eplerenone,CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC,"InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1",JUKPWJGBANNWMW-VWBFHTRKSA-N,C24H30O6,414.2042,DTXSID2046094,DTXSID2046094,Compound_2079,Spectra_2079
2080,128196010,CAS_RN: 128196-01-0,Escitalopram,CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1",WSEQXVZVJXJVFP-FQEVSTJZSA-N,C20H21FN2O,324.1638,DTXSID8048440,DTXSID8048440,Compound_2080,Spectra_2080
2081,76255,CAS_RN: 76-25-5,Triamcinolone acetonide,CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C,"InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1",YNDXUCZADRHECN-JNQJZLCISA-N,C24H31FO6,434.2105,DTXSID6021371,DTXSID6021371,Compound_2081,Spectra_2081
2082,84057943,CAS_RN: 84057-94-3,Esmolol,CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O,"InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3",AQNDDEOPVVGCPG-UHFFFAOYSA-N,C16H25NO4,295.1784,DTXSID4022995,DTXSID4022995,Compound_2082,Spectra_2082
2083,55219653,CAS_RN: 55219-65-3,Triadimenol,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,"InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3",BAZVSMNPJJMILC-UHFFFAOYSA-N,C14H18ClN3O2,295.1088,DTXSID0032493,DTXSID0032493,Compound_2083,Spectra_2083
2084,29975164,CAS_RN: 29975-16-4,Estazolam,C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4,"InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2",CDCHDCWJMGXXRH-UHFFFAOYSA-N,C16H11ClN4,294.0672,DTXSID5020572,DTXSID5020572,Compound_2084,Spectra_2084
2085,314352,CAS_RN: 314-35-2,Etamiphylline,CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C,"InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3",AWKLBIOQCIORSB-UHFFFAOYSA-N,C13H21N5O2,279.1695,-,-,Compound_2085,Spectra_2085
2086,58548,CAS_RN: 58-54-8,Ethacrynic acid,CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl,"InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)",AVOLMBLBETYQHX-UHFFFAOYSA-N,C13H12Cl2O4,302.0113,DTXSID3025257,DTXSID3025257,Compound_2086,Spectra_2086
2087,29177842,CAS_RN: 29177-84-2,Ethyl loflazepate,CCOC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F,"InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)",CUCHJCMWNFEYOM-UHFFFAOYSA-N,C18H14ClFN2O3,360.0677,-,-,Compound_2087,Spectra_2087
2088,120478,CAS_RN: 120-47-8,Ethyl paraben,CCOC(=O)C1=CC=C(C=C1)O,"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",NUVBSKCKDOMJSU-UHFFFAOYSA-N,C9H10O3,166.0630,DTXSID9022528,DTXSID9022528,Compound_2088,Spectra_2088
2089,76584,CAS_RN: 76-58-4,Ethylmorphine,CCOC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1,"InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1",OGDVEMNWJVYAJL-LEPYJNQMSA-N,C19H23NO3,313.1678,DTXSID1046760,DTXSID1046760,Compound_2089,Spectra_2089
2090,NULL,CAS_RN: NULL,Ethylone,CCNC(C)C(=O)C1=CC2=C(C=C1)OCO2,"InChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3",MJEMIOXXNCZZFK-UHFFFAOYSA-N,C12H15NO3,221.1052,-,-,Compound_2090,Spectra_2090
2091,43121433,CAS_RN: 43121-43-3,Triadimefon,CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,"InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3",WURBVZBTWMNKQT-UHFFFAOYSA-N,C14H16ClN3O2,293.0931,DTXSID3023897,DTXSID3023897,Compound_2091,Spectra_2091
2092,21715468,CAS_RN: 21715-46-8,Etifoxine,CCNC1=NC2=C(C=C(C=C2)Cl)C(O1)(C)C3=CC=CC=C3,"InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)",IBYCYJFUEJQSMK-UHFFFAOYSA-N,C17H17ClN2O,300.1029,-,-,Compound_2092,Spectra_2092
2093,10161338,CAS_RN: 10161-33-8,Trenbolone,CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1",MEHHPFQKXOUFFV-OWSLCNJRSA-N,C18H22O2,270.1620,DTXSID0034192,DTXSID0034192,Compound_2093,Spectra_2093
2094,19794935,CAS_RN: 19794-93-5,Trazodone,C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl,"InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2",PHLBKPHSAVXXEF-UHFFFAOYSA-N,C19H22ClN5O,371.1513,DTXSID5045043,DTXSID5045043,Compound_2094,Spectra_2094
2095,1197188,CAS_RN: 1197-18-8,Tranexamic acid,C1CC(CCC1CN)C(=O)O,"InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)",GYDJEQRTZSCIOI-UHFFFAOYSA-N,C8H15NO2,157.1103,DTXSID3045350,DTXSID3045350,Compound_2095,Spectra_2095
2096,NULL,CAS_RN: NULL,Etoposide,CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3",VJJPUSNTGOMMGY-UHFFFAOYSA-N,C29H32O13,588.1843,-,-,Compound_2096,Spectra_2096
2097,202409334,CAS_RN: 202409-33-4,Etoricoxib,CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl,"InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3",MNJVRJDLRVPLFE-UHFFFAOYSA-N,C18H15ClN2O2S,358.0543,DTXSID3046457,DTXSID3046457,Compound_2097,Spectra_2097
2098,76824356,CAS_RN: 76824-35-6,Famotidine,C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N,"InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)",XUFQPHANEAPEMJ-UHFFFAOYSA-N,C8H15N7O2S3,337.0449,DTXSID5023039,DTXSID5023039,Compound_2098,Spectra_2098
2099,22881352,CAS_RN: 22881-35-2,Famprofazone,CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3,"InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3",GNUXVOXXWGNPIV-UHFFFAOYSA-N,C24H31N3O,377.2467,DTXSID3045435,DTXSID3045435,Compound_2099,Spectra_2099
2100,56211406,CAS_RN: 56211-40-6,Torsemide,CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C,"InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)",NGBFQHCMQULJNZ-UHFFFAOYSA-N,C16H20N4O3S,348.1256,DTXSID2023690,DTXSID2023690,Compound_2100,Spectra_2100
2101,25451154,CAS_RN: 25451-15-4,Felbamate,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,"InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)",WKGXYQFOCVYPAC-UHFFFAOYSA-N,C11H14N2O4,238.0954,DTXSID9023041,DTXSID9023041,Compound_2101,Spectra_2101
2102,731271,CAS_RN: 731-27-1,Tolylfluanid,CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,"InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3",HYVWIQDYBVKITD-UHFFFAOYSA-N,C10H13Cl2FN2O2S2,345.9780,DTXSID8042478,DTXSID8042478,Compound_2102,Spectra_2102
2103,36330855,CAS_RN: 36330-85-5,Fenbufen,C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O,"InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)",ZPAKPRAICRBAOD-UHFFFAOYSA-N,C16H14O3,254.0943,DTXSID9023043,DTXSID9023043,Compound_2103,Spectra_2103
2104,129558765,CAS_RN: 129558-76-5,Tolfenpyrad,CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C,"InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)",WPALTCMYPARVNV-UHFFFAOYSA-N,C21H22ClN3O2,383.1401,DTXSID6057952,DTXSID6057952,Compound_2104,Spectra_2104
2105,57018049,CAS_RN: 57018-04-9,Tolclofos-methyl,CC1=CC(=C(C(=C1)Cl)OP(=S)(OC)OC)Cl,"InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3",OBZIQQJJIKNWNO-UHFFFAOYSA-N,C9H11Cl2O3PS,299.9544,DTXSID0034776,DTXSID0034776,Compound_2105,Spectra_2105
2106,22345477,CAS_RN: 22345-47-7,Tofisopam,CCC1C(=NN=C(C2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)OC)C,"InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3",RUJBDQSFYCKFAA-UHFFFAOYSA-N,C22H26N2O4,382.1893,DTXSID3023681,DTXSID3023681,Compound_2106,Spectra_2106
2107,13392182,CAS_RN: 13392-18-2,Fenoterol,CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O,"InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3",LSLYOANBFKQKPT-UHFFFAOYSA-N,C17H21NO4,303.1471,DTXSID4023046,DTXSID4023046,Compound_2107,Spectra_2107
2108,55560968,CAS_RN: 55560-96-8,Tixocortol pivalate,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CSC(=O)C(C)(C)C)O)C)O,"InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1",BISFDZNIUZIKJD-XDANTLIUSA-N,C26H38O5S,462.2440,-,-,Compound_2108,Spectra_2108
2109,5053065,CAS_RN: 5053-06-5,Fenspiride,C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3,"InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)",FVNFBBAOMBJTST-UHFFFAOYSA-N,C15H20N2O2,260.1525,DTXSID4023048,DTXSID4023048,Compound_2109,Spectra_2109
2110,437387,CAS_RN: 437-38-7,Fentanyl,CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3",PJMPHNIQZUBGLI-UHFFFAOYSA-N,C22H28N2O,336.2202,DTXSID9023049,DTXSID9023049,Compound_2110,Spectra_2110
2111,NULL,CAS_RN: NULL,Tiotropium,C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C,"InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1",LERNTVKEWCAPOY-UHFFFAOYSA-N,C19H22NO4S2,392.0990,-,-,Compound_2111,Spectra_2111
2112,83799240,CAS_RN: 83799-24-0,Fexofenadine,CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O,"InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)",RWTNPBWLLIMQHL-UHFFFAOYSA-N,C32H39NO4,501.2879,DTXSID00861411,DTXSID00861411,Compound_2112,Spectra_2112
2113,NULL,CAS_RN: NULL,Tiocarbazil,CCC(C)N(C(C)CC)C(=O)SCC1=CC=CC=C1,"InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3",PHSUVQBHRAWOQD-UHFFFAOYSA-N,C16H25NOS,279.1657,DTXSID6034425,DTXSID6034425,Compound_2113,Spectra_2113
2114,26839758,CAS_RN: 26839-75-8,Timolol,CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O,"InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3",BLJRIMJGRPQVNF-UHFFFAOYSA-N,C13H24N4O3S,316.1569,-,-,Compound_2114,Spectra_2114
2115,51931669,CAS_RN: 51931-66-9,Tilidine,CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2,"InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1",WDEFBBTXULIOBB-WBVHZDCISA-N,C17H23NO2,273.1729,-,-,Compound_2115,Spectra_2115
2116,14176499,CAS_RN: 14176-49-9,Tiletamine,CCNC1(CCCCC1=O)C2=CC=CS2,"InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3",QAXBVGVYDCAVLV-UHFFFAOYSA-N,C12H17NOS,223.1031,DTXSID5048552,DTXSID5048552,Compound_2116,Spectra_2116
2117,NULL,CAS_RN: NULL,Tiemonium,C[N+]1(CCOCC1)CCC(C2=CC=CC=C2)(C3=CC=CS3)O,"InChI=1S/C18H24NO2S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16/h2-8,15,20H,9-14H2,1H3/q+1",HJDYAOBDPZQHOD-UHFFFAOYSA-N,C18H24NO2S,318.1528,-,-,Compound_2117,Spectra_2117
2118,55142853,CAS_RN: 55142-85-3,Ticlopidine,C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl,"InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2",PHWBOXQYWZNQIN-UHFFFAOYSA-N,C14H14ClNS,263.0535,DTXSID5023669,DTXSID5023669,Compound_2118,Spectra_2118
2119,189954969,CAS_RN: 189954-96-9,Firocoxib,CC1(C(=C(C(=O)O1)OCC2CC2)C3=CC=C(C=C3)S(=O)(=O)C)C,"InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3",FULAPETWGIGNMT-UHFFFAOYSA-N,C17H20O5S,336.1031,-,-,Compound_2119,Spectra_2119
2120,34787014,CAS_RN: 34787-01-4,Ticarcillin,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)O)C(=O)O)C,"InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8+,9-,12+/m0/s1",OHKOGUYZJXTSFX-KIKITERTSA-N,C15H16N2O6S2,384.0450,-,-,Compound_2120,Spectra_2120
2121,54143554,CAS_RN: 54143-55-4,Flecainide,C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,"InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)",DJBNUMBKLMJRSA-UHFFFAOYSA-N,C17H20F6N2O3,414.1378,DTXSID8023054,DTXSID8023054,Compound_2121,Spectra_2121
2122,NULL,CAS_RN: NULL,Flephedrone,CC(C(=O)C1=CC=C(C=C1)F)NC,"InChI=1S/C10H12FNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3",MWKQPIROPJSFRI-UHFFFAOYSA-N,C10H12FNO,181.0903,-,-,Compound_2122,Spectra_2122
2123,NULL,CAS_RN: NULL,Tiapride,CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC,"InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",JTVPZMFULRWINT-UHFFFAOYSA-N,C15H24N2O4S,328.1457,DTXSID0023664,DTXSID0023664,Compound_2123,Spectra_2123
2124,127311,CAS_RN: 127-31-1,Fludrocortisone,CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F,"InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",AAXVEMMRQDVLJB-BULBTXNYSA-N,C21H29FO5,380.1999,DTXSID7023061,DTXSID7023061,Compound_2124,Spectra_2124
2125,66981735,CAS_RN: 66981-73-5,Tianeptine,CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O,"InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)",JICJBGPOMZQUBB-UHFFFAOYSA-N,C21H25ClN2O4S,436.1224,DTXSID7048295,DTXSID7048295,Compound_2125,Spectra_2125
2126,78755814,CAS_RN: 78755-81-4,Flumazenil,CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C,"InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3",OFBIFZUFASYYRE-UHFFFAOYSA-N,C15H14FN3O3,303.1019,DTXSID2023064,DTXSID2023064,Compound_2126,Spectra_2126
2127,42835256,CAS_RN: 42835-25-6,Flumequine,CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,"InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)",DPSPPJIUMHPXMA-UHFFFAOYSA-N,C14H12FNO3,261.0801,DTXSID5045623,DTXSID5045623,Compound_2127,Spectra_2127
2128,2135173,CAS_RN: 2135-17-3,Flumethasone,CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F,"InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1",WXURHACBFYSXBI-GQKYHHCASA-N,C22H28F2O5,410.1905,DTXSID2045365,DTXSID2045365,Compound_2128,Spectra_2128
2129,98967409,CAS_RN: 98967-40-9,Flumetsulam,CC1=NC2=NC(=NN2C=C1)S(=O)(=O)NC3=C(C=CC=C3F)F,"InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3",RXCPQSJAVKGONC-UHFFFAOYSA-N,C12H9F2N5O2S,325.0445,DTXSID4032615,DTXSID4032615,Compound_2129,Spectra_2129
2130,NULL,CAS_RN: NULL,Sulforidazine,CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)C,"InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",FLGCRGJDQJIJAW-UHFFFAOYSA-N,C21H26N2O2S2,402.1436,-,-,Compound_2130,Spectra_2130
2131,50522,CAS_RN: 50-52-2,Thioridazine,CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC,"InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",KLBQZWRITKRQQV-UHFFFAOYSA-N,C21H26N2S2,370.1537,DTXSID6023656,DTXSID6023656,Compound_2131,Spectra_2131
2132,316814,CAS_RN: 316-81-4,Thioproperazine,CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C,"InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3",VZYCZNZBPPHOFY-UHFFFAOYSA-N,C22H30N4O2S2,446.1810,DTXSID1023655,DTXSID1023655,Compound_2132,Spectra_2132
2133,87546187,CAS_RN: 87546-18-7,Flumiclorac-pentyl,CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl,"InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3",IRECWLYBCAZIJM-UHFFFAOYSA-N,C21H23ClFNO5,423.1249,DTXSID2032554,DTXSID2032554,Compound_2133,Spectra_2133
2134,1622624,CAS_RN: 1622-62-4,Flunitrazepam,CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F,"InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3",PPTYJKAXVCCBDU-UHFFFAOYSA-N,C16H12FN3O3,313.0863,DTXSID7023065,DTXSID7023065,Compound_2134,Spectra_2134
2135,67732,CAS_RN: 67-73-2,Fluocinolone acetonide,CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)F)C,"InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1",FEBLZLNTKCEFIT-VSXGLTOVSA-N,C24H30F2O6,452.2010,DTXSID0040674,DTXSID0040674,Compound_2135,Spectra_2135
2136,297972,CAS_RN: 297-97-2,Thionazin,CCOP(=S)(OCC)OC1=NC=CN=C1,"InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3",IRVDMKJLOCGUBJ-UHFFFAOYSA-N,C8H13N2O3PS,248.0384,DTXSID8042470,DTXSID8042470,Compound_2136,Spectra_2136
2137,356127,CAS_RN: 356-12-7,Fluocinonide,CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C,"InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1",WJOHZNCJWYWUJD-IUGZLZTKSA-N,C26H32F2O7,494.2116,DTXSID8045307,DTXSID8045307,Compound_2137,Spectra_2137
2138,2164172,CAS_RN: 2164-17-2,Fluometuron,CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,"InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)",RZILCCPWPBTYDO-UHFFFAOYSA-N,C10H11F3N2O,232.0823,DTXSID8020628,DTXSID8020628,Compound_2138,Spectra_2138
2139,602415,CAS_RN: 602-41-5,Thiocolchicoside,CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O,"InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)",LEQAKWQJCITZNK-UHFFFAOYSA-N,C27H33NO10S,563.1825,-,-,Compound_2139,Spectra_2139
2140,239110157,CAS_RN: 239110-15-7,Fluopicolide,C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl,"InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23)",GBOYJIHYACSLGN-UHFFFAOYSA-N,C14H8Cl3F3N2O,381.9654,DTXSID7034624,DTXSID7034624,Compound_2140,Spectra_2140
2141,77501907,CAS_RN: 77501-90-7,Fluoroglycofen-ethyl,CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],"InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3",IPPAUTOBDWNELX-UHFFFAOYSA-N,C18H13ClF3NO7,447.0333,DTXSID0041983,DTXSID0041983,Compound_2141,Spectra_2141
2142,28249776,CAS_RN: 28249-77-6,Benthiocarb,CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl,"InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3",QHTQREMOGMZHJV-UHFFFAOYSA-N,C12H16ClNOS,257.0641,DTXSID6024337,DTXSID6024337,Compound_2142,Spectra_2142
2143,426131,CAS_RN: 426-13-1,Fluorometholone,CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O,"InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1",FAOZLTXFLGPHNG-KNAQIMQKSA-N,C22H29FO4,376.2050,DTXSID7047435,DTXSID7047435,Compound_2143,Spectra_2143
2144,130000407,CAS_RN: 130000-40-7,Thifluzamide,CC1=NC(=C(S1)C(=O)NC2=C(C=C(C=C2Br)OC(F)(F)F)Br)C(F)(F)F,"InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)",WOSNCVAPUOFXEH-UHFFFAOYSA-N,C13H6Br2F6N2O2S,525.8421,DTXSID6057954,DTXSID6057954,Compound_2144,Spectra_2144
2145,25366238,CAS_RN: 25366-23-8,Thiazafluron,CNC(=O)N(C)C1=NN=C(S1)C(F)(F)F,"InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14)",BBJPZPLAZVZTGR-UHFFFAOYSA-N,C6H7F3N4OS,240.0293,DTXSID20180010,DTXSID20180010,Compound_2145,Spectra_2145
2146,2709560,CAS_RN: 2709-56-0,Flupentixol,C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,"InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+",NJMYODHXAKYRHW-BLLMUTORSA-N,C23H25F3N2OS,434.1640,DTXSID50110027,DTXSID50110027,Compound_2146,Spectra_2146
2147,69238,CAS_RN: 69-23-8,Fluphenazine,C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,"InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2",PLDUPXSUYLZYBN-UHFFFAOYSA-N,C22H26F3N3OS,437.1749,DTXSID2023068,DTXSID2023068,Compound_2147,Spectra_2147
2148,1524885,CAS_RN: 1524-88-5,Flurandrenolide,CC1(OC2CC3C4CC(C5=CC(=O)CCC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C,"InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1",POPFMWWJOGLOIF-XWCQMRHXSA-N,C24H33FO6,436.2261,DTXSID2047434,DTXSID2047434,Compound_2148,Spectra_2148
2149,15318453,CAS_RN: 15318-45-3,Thiamphenicol,CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O,"InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1",OTVAEFIXJLOWRX-NXEZZACHSA-N,C12H15Cl2NO5S,355.0048,DTXSID5021338,DTXSID5021338,Compound_2149,Spectra_2149
2150,17617231,CAS_RN: 17617-23-1,Flurazepam,CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F,"InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3",SAADBVWGJQAEFS-UHFFFAOYSA-N,C21H23ClFN3O,387.1514,DTXSID1023071,DTXSID1023071,Compound_2150,Spectra_2150
2151,59756604,CAS_RN: 59756-60-4,Fluridone,CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3,"InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3",YWBVHLJPRPCRSD-UHFFFAOYSA-N,C19H14F3NO,329.1027,DTXSID8024107,DTXSID8024107,Compound_2151,Spectra_2151
2152,96525234,CAS_RN: 96525-23-4,Flurtamone,CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F,"InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3",NYRMIJKDBAQCHC-UHFFFAOYSA-N,C18H14F3NO2,333.0977,DTXSID5058228,DTXSID5058228,Compound_2152,Spectra_2152
2153,1841196,CAS_RN: 1841-19-6,Fluspirilene,C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F,"InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)",QOYHHIBFXOOADH-UHFFFAOYSA-N,C29H31F2N3O,475.2435,DTXSID7045152,DTXSID7045152,Compound_2153,Spectra_2153
2154,54739183,CAS_RN: 54739-18-3,Fluvoxamine,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+",CJOFXWAVKWHTFT-XSFVSMFZSA-N,C15H21F3N2O2,318.1555,DTXSID2044002,DTXSID2044002,Compound_2154,Spectra_2154
2155,NULL,CAS_RN: NULL,Formoterol,CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O,"InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)",BPZSYCZIITTYBL-UHFFFAOYSA-N,C19H24N2O4,344.1736,-,-,Compound_2155,Spectra_2155
2156,1972083,CAS_RN: 1972-08-3,THC,CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O,"InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1",CYQFCXCEBYINGO-IAGOWNOFSA-N,C21H30O2,314.2246,DTXSID6021327,DTXSID6021327,Compound_2156,Spectra_2156
2157,357700,CAS_RN: 357-70-0,Galantamine,CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O,"InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1",ASUTZQLVASHGKV-JDFRZJQESA-N,C17H21NO3,287.1521,DTXSID2045606,DTXSID2045606,Compound_2157,Spectra_2157
2158,NULL,CAS_RN: NULL,Υ-Hydroxynorfentanyl,C1CNCCC1N(C2=CC=CC=C2)C(=O)CCO,"InChI=1S/C14H20N2O2/c17-11-8-14(18)16(12-4-2-1-3-5-12)13-6-9-15-10-7-13/h1-5,13,15,17H,6-11H2",ODJQWAPHOXFBAG-UHFFFAOYSA-N,C14H20N2O2,248.1525,DTXSID60857810,DTXSID60857810,Compound_2158,Spectra_2158
2159,509159,CAS_RN: 509-15-9,Gelsemine,CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)",NFYYATWFXNPTRM-UHFFFAOYSA-N,C20H22N2O2,322.1681,-,-,Compound_2159,Spectra_2159
2160,3820675,CAS_RN: 3820-67-5,Glafenine,C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl,"InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)",GWOFUCIGLDBNKM-UHFFFAOYSA-N,C19H17ClN2O4,372.0877,DTXSID1048546,DTXSID1048546,Compound_2160,Spectra_2160
2161,26944489,CAS_RN: 26944-48-9,Glibornuride,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C,"InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)",RMTYNAPTNBJHQI-UHFFFAOYSA-N,C18H26N2O4S,366.1613,-,-,Compound_2161,Spectra_2161
2162,10379143,CAS_RN: 10379-14-3,Tetrazepam,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3,"InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3",IQWYAQCHYZHJOS-UHFFFAOYSA-N,C16H17ClN2O,288.1029,DTXSID00146058,DTXSID00146058,Compound_2162,Spectra_2162
2163,93479971,CAS_RN: 93479-97-1,Glimepiride,CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C,"InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)",WIGIZIANZCJQQY-UHFFFAOYSA-N,C24H34N4O5S,490.2250,-,-,Compound_2163,Spectra_2163
2164,7696120,CAS_RN: 7696-12-0,Tetramethrin,CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C,"InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3",CXBMCYHAMVGWJQ-UHFFFAOYSA-N,C19H25NO4,331.1784,DTXSID6032649,DTXSID6032649,Compound_2164,Spectra_2164
2165,10238218,CAS_RN: 10238-21-8,Glyburide,COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3,"InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)",ZNNLBTZKUZBEKO-UHFFFAOYSA-N,C23H28ClN3O5S,493.1438,DTXSID0037237,DTXSID0037237,Compound_2165,Spectra_2165
2166,60548,CAS_RN: 60-54-8,Tetracycline,C[C@]1(c2cccc(c2C(=O)C2=C([C@]3([C@@H](C[C@H]12)[C@@H](C(=C(C3=O)C(=N)O)O)N(C)C)O)O)O)O,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1",OFVLGDICTFRJMM-WESIUVDSSA-N,C22H24N2O8,444.1533,DTXSID7023645,DTXSID7023645,Compound_2166,Spectra_2166
2167,57852,CAS_RN: 57-85-2,Testosterone propionate,CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,"InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1",PDMMFKSKQVNJMI-BLQWBTBKSA-N,C22H32O3,344.2351,DTXSID9036515,DTXSID9036515,Compound_2167,Spectra_2167
2168,NULL,CAS_RN: NULL,Testosterone decanoate,CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,"InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1",LBERVHLCXUMDOT-MPZZESAYSA-N,C29H46O3,442.3447,DTXSID5046198,DTXSID5046198,Compound_2168,Spectra_2168
2169,58208,CAS_RN: 58-20-8,Testosterone cypionate,CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)CCC35C,"InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1",HPFVBGJFAYZEBE-ZLQWOROUSA-N,C27H40O3,412.2977,-,-,Compound_2169,Spectra_2169
2170,2088713,CAS_RN: 2088-71-3,Testosterone benzoate,CC12CCC3C(C1CCC2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)CCC35C,"InChI=1S/C26H32O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,16,20-23H,8-15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1",RZJSCADWIWNGKI-IXKNJLPQSA-N,C26H32O3,392.2351,-,-,Compound_2170,Spectra_2170
2171,1045698,CAS_RN: 1045-69-8,Testosterone acetate,CC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,"InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1",DJPZSBANTAQNFN-PXQJOHHUSA-N,C21H30O3,330.2195,-,-,Compound_2171,Spectra_2171
2172,5949440,CAS_RN: 5949-44-0,Testosterone undecanoate,CCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,"InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1",UDSFVOAUHKGBEK-CNQKSJKFSA-N,C30H48O3,456.3603,-,-,Compound_2172,Spectra_2172
2173,596510,CAS_RN: 596-51-0,Glycopyrrolate,C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C,"InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1",ANGKOCUUWGHLCE-UHFFFAOYSA-N,C19H28NO3,318.2069,DTXSID2048165,DTXSID2048165,Compound_2173,Spectra_2173
2174,1255498,CAS_RN: 1255-49-8,Testosterone 17-phenylpropionate,CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35C,"InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1",HHSXYDOROIURIP-FEZCWRLCSA-N,C28H36O3,420.2664,DTXSID5048712,DTXSID5048712,Compound_2174,Spectra_2174
2175,15262869,CAS_RN: 15262-86-9,Testosterone isocaproate,CC(C)CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,"InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1",PPYHLSBUTAPNGT-BKWLFHPQSA-N,C25H38O3,386.2821,DTXSID0046806,DTXSID0046806,Compound_2175,Spectra_2175
2176,93141,CAS_RN: 93-14-1,Guaifenesin,COC1=CC=CC=C1OCC(CO)O,"InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3",HSRJKNPTNIJEKV-UHFFFAOYSA-N,C10H14O4,198.0892,DTXSID5023114,DTXSID5023114,Compound_2176,Spectra_2176
2177,5051627,CAS_RN: 5051-62-7,Guanabenz,C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl,"InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+",WDZVGELJXXEGPV-YIXHJXPBSA-N,C8H8Cl2N4,230.0126,-,-,Compound_2177,Spectra_2177
2178,NULL,CAS_RN: NULL,Guanfacine,C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl,"InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)",INJOMKTZOLKMBF-UHFFFAOYSA-N,C9H9Cl2N3O,245.0123,DTXSID9046944,DTXSID9046944,Compound_2178,Spectra_2178
2179,315377,CAS_RN: 315-37-7,Testosterone enanthate,CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,"InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1",VOCBWIIFXDYGNZ-IXKNJLPQSA-N,C26H40O3,400.2977,-,-,Compound_2179,Spectra_2179
2180,50679088,CAS_RN: 50679-08-8,Terfenadine,CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O,"InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3",GUGOEEXESWIERI-UHFFFAOYSA-N,C32H41NO2,471.3137,DTXSID2023642,DTXSID2023642,Compound_2180,Spectra_2180
2181,3093354,CAS_RN: 3093-35-4,Halcinonide,CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CCl)C)O)F)C)C,"InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1",MUQNGPZZQDCDFT-JNQJZLCISA-N,C24H32ClFO5,454.1922,DTXSID6045375,DTXSID6045375,Compound_2181,Spectra_2181
2182,442513,CAS_RN: 442-51-3,Harmine,CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC,"InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3",BXNJHAXVSOCGBA-UHFFFAOYSA-N,C13H12N2O,212.0950,DTXSID30196066,DTXSID30196066,Compound_2182,Spectra_2182
2183,91161716,CAS_RN: 91161-71-6,Terbinafine,CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21,"InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+",DOMXUEMWDBAQBQ-WEVVVXLNSA-N,C21H25N,291.1987,DTXSID2023640,DTXSID2023640,Compound_2183,Spectra_2183
2184,3383968,CAS_RN: 3383-96-8,Temephos,COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC,"InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3",WWJZWCUNLNYYAU-UHFFFAOYSA-N,C16H20O6P2S3,465.9897,DTXSID1032484,DTXSID1032484,Compound_2184,Spectra_2184
2185,372667,CAS_RN: 372-66-7,Heptaminol,CC(CCCC(C)(C)O)N,"InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3",LREQLEBVOXIEOM-UHFFFAOYSA-N,C8H19NO,145.1467,DTXSID4048484,DTXSID4048484,Compound_2185,Spectra_2185
2186,846504,CAS_RN: 846-50-4,Temazepam,CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3,"InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3",SEQDDYPDSLOBDC-UHFFFAOYSA-N,C16H13ClN2O2,300.0666,DTXSID8021309,DTXSID8021309,Compound_2186,Spectra_2186
2187,NULL,CAS_RN: NULL,TCMTB,C1=CC=C2C(=C1)N=C(S2)SCSC#N,"InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2",TUBQDCKAWGHZPF-UHFFFAOYSA-N,C9H6N2S3,237.9693,DTXSID6032647,DTXSID6032647,Compound_2187,Spectra_2187
2188,321642,CAS_RN: 321-64-2,Tacrine,C1CCC2=NC3=CC=CC=C3C(=C2C1)N,"InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)",YLJREFDVOIBQDA-UHFFFAOYSA-N,C13H14N2,198.1157,DTXSID1037272,DTXSID1037272,Compound_2188,Spectra_2188
2189,13609671,CAS_RN: 13609-67-1,Hydrocortisone 17-butyrate,CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO,"InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1",BMCQMVFGOVHVNG-TUFAYURCSA-N,C25H36O6,432.2512,DTXSID4045896,DTXSID4045896,Compound_2189,Spectra_2189
2190,74050207,CAS_RN: 74050-20-7,Hydrocortisone aceponate,CCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)COC(=O)C,"InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1",MFBMYAOAMQLLPK-FZNHGJLXSA-N,C26H36O7,460.2461,-,-,Compound_2190,Spectra_2190
2191,NULL,CAS_RN: NULL,Hydroxy itraconazole,CC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl,"InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3",ISJVOEOJQLKSJU-UHFFFAOYSA-N,C35H38Cl2N8O5,720.2342,-,-,Compound_2191,Spectra_2191
2192,1918189,CAS_RN: 1918-18-9,Swep,COC(=O)NC1=CC(=C(C=C1)Cl)Cl,"InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)",WOZQBERUBLYCEG-UHFFFAOYSA-N,C8H7Cl2NO2,218.9854,DTXSID7042437,DTXSID7042437,Compound_2192,Spectra_2192
2193,103628462,CAS_RN: 103628-46-2,Sumatriptan,CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C,"InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3",KQKPFRSPSRPDEB-UHFFFAOYSA-N,C14H21N3O2S,295.1354,DTXSID4023628,DTXSID4023628,Compound_2193,Spectra_2193
2194,68882,CAS_RN: 68-88-2,Hydroxyzine,C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,"InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2",ZQDWXGKKHFNSQK-UHFFFAOYSA-N,C21H27ClN2O2,374.1761,DTXSID8023137,DTXSID8023137,Compound_2194,Spectra_2194
2195,35400432,CAS_RN: 35400-43-2,Sulprofos,CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC,"InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3",JXHJNEJVUNHLKO-UHFFFAOYSA-N,C12H19O2PS3,322.0285,DTXSID8032675,DTXSID8032675,Compound_2195,Spectra_2195
2196,156569,CAS_RN: 156-56-9,Hypoglycin A,C=C1CC1CC(C(=O)O)N,"InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)",OOJZCXFXPZGUBJ-UHFFFAOYSA-N,C7H11NO2,141.0790,-,-,Compound_2196,Spectra_2196
2197,NULL,CAS_RN: NULL,Imatinib,CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5,"InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)",KTUFNOKKBVMGRW-UHFFFAOYSA-N,C29H31N7O,493.2590,DTXSID3037125,DTXSID3037125,Compound_2197,Spectra_2197
2198,49627272,CAS_RN: 49627-27-2,Sulindac sulfide,CC1=C(C2=C(C1=CC3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O,"InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+",LFWHFZJPXXOYNR-RQZCQDPDSA-N,C20H17FO2S,340.0933,-,-,Compound_2198,Spectra_2198
2199,127695,CAS_RN: 127-69-5,Sulfisoxazole,CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N,"InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3",NHUHCSRWZMLRLA-UHFFFAOYSA-N,C11H13N3O3S,267.0678,DTXSID6021292,DTXSID6021292,Compound_2199,Spectra_2199
2200,515640,CAS_RN: 515-64-0,Sulfisomidine,CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N,"InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",YZMCKZRAOLZXAZ-UHFFFAOYSA-N,C12H14N4O2S,278.0837,DTXSID1046390,DTXSID1046390,Compound_2200,Spectra_2200
2201,122836355,CAS_RN: 122836-35-5,Sulfentrazone,CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C,"InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3",OORLZFUTLGXMEF-UHFFFAOYSA-N,C11H10Cl2F2N4O3S,385.9819,DTXSID6032645,DTXSID6032645,Compound_2201,Spectra_2201
2202,72963725,CAS_RN: 72963-72-5,Imiprothrin,CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)CN(C2=O)CC#C)C,"InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3",VPRAQYXPZIFIOH-UHFFFAOYSA-N,C17H22N2O4,318.1580,-,-,Compound_2202,Spectra_2202
2203,26807658,CAS_RN: 26807-65-8,Indapamide,CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N,"InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)",NDDAHWYSQHTHNT-UHFFFAOYSA-N,C16H16ClN3O3S,365.0601,DTXSID7044633,DTXSID7044633,Compound_2203,Spectra_2203
2204,NULL,CAS_RN: NULL,Indinavir,CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5,"InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)",CBVCZFGXHXORBI-UHFFFAOYSA-N,C36H47N5O4,613.3628,-,-,Compound_2204,Spectra_2204
2205,31842010,CAS_RN: 31842-01-0,Indoprofen,CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O,"InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)",RJMIEHBSYVWVIN-UHFFFAOYSA-N,C17H15NO3,281.1052,DTXSID5045831,DTXSID5045831,Compound_2205,Spectra_2205
2206,80353,CAS_RN: 80-35-3,Sulfamethoxypyridazine,COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N,"InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)",VLYWMPOKSSWJAL-UHFFFAOYSA-N,C11H12N4O3S,280.0630,DTXSID5023611,DTXSID5023611,Compound_2206,Spectra_2206
2207,NULL,CAS_RN: NULL,Ipratropium,CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C,"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1",OEXHQOGQTVQTAT-UHFFFAOYSA-N,C20H30NO3,332.2226,-,-,Compound_2207,Spectra_2207
2208,54922,CAS_RN: 54-92-2,Iproniazid,CC(C)NNC(=O)C1=CC=NC=C1,"InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)",NYMGNSNKLVNMIA-UHFFFAOYSA-N,C9H13N3O,179.1059,DTXSID5023168,DTXSID5023168,Compound_2208,Spectra_2208
2209,59632,CAS_RN: 59-63-2,Isocarboxazide,CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2,"InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)",XKFPYPQQHFEXRZ-UHFFFAOYSA-N,C12H13N3O2,231.1008,DTXSID4023171,DTXSID4023171,Compound_2209,Spectra_2209
2210,127797,CAS_RN: 127-79-7,Sulfamerazine,CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N,"InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",QPPBRPIAZZHUNT-UHFFFAOYSA-N,C11H12N4O2S,264.0681,DTXSID0023612,DTXSID0023612,Compound_2210,Spectra_2210
2211,NULL,CAS_RN: NULL,Isopropamide,CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C,"InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1",JTPUMZTWMWIVPA-UHFFFAOYSA-O,C23H32N2O,352.2515,DTXSID9023174,DTXSID9023174,Compound_2211,Spectra_2211
2212,NULL,CAS_RN: NULL,Isopyrin,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(C)C,"InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3",XOZLRRYPUKAKMU-UHFFFAOYSA-N,C14H19N3O,245.1528,DTXSID1045906,DTXSID1045906,Compound_2212,Spectra_2212
2213,482155,CAS_RN: 482-15-5,Isothipendyl,CC(CN1C2=CC=CC=C2SC3=C1N=CC=C3)N(C)C,"InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3",OQJBSDFFQWMKBQ-UHFFFAOYSA-N,C16H19N3S,285.1300,DTXSID5048267,DTXSID5048267,Compound_2213,Spectra_2213
2214,24019054,CAS_RN: 24019-05-4,Sulcofuron,C1=CC(=C(C=C1NC(=O)NC2=C(C=CC(=C2)Cl)OC3=C(C=C(C=C3)Cl)S(=O)(=O)O)Cl)Cl,"InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)",MKUMTCOTMQPYTQ-UHFFFAOYSA-N,C19H12Cl4N2O5S,519.9221,DTXSID9058656,DTXSID9058656,Compound_2214,Spectra_2214
2215,34552846,CAS_RN: 34552-84-6,Isoxicam,CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,"InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)",YYUAYBYLJSNDCX-UHFFFAOYSA-N,C14H13N3O5S,335.0576,DTXSID0045462,DTXSID0045462,Compound_2215,Spectra_2215
2216,395288,CAS_RN: 395-28-8,Isoxsuprine,CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O,"InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3",BMUKKTUHUDJSNZ-UHFFFAOYSA-N,C18H23NO3,301.1678,DTXSID9023178,DTXSID9023178,Compound_2216,Spectra_2216
2217,84625616,CAS_RN: 84625-61-6,Itraconazole,CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3",VHVPQPYKVGDNFY-UHFFFAOYSA-N,C35H38Cl2N8O4,704.2393,-,-,Compound_2217,Spectra_2217
2218,469590,CAS_RN: 469-59-0,Jervine,CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1,"InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1",CLEXYFLHGFJONT-DNMILWOZSA-N,C27H39NO3,425.2930,-,-,Compound_2218,Spectra_2218
2219,85836,CAS_RN: 85-83-6,Sudan IV,Cc1ccccc1/N=N/c2ccc(c(c2)C)/N=N/c3c4ccccc4ccc3O,"InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+",RCTGMCJBQGBLKT-PAMTUDGESA-N,C24H20N4O,380.1637,DTXSID8041743,DTXSID8041743,Compound_2219,Spectra_2219
2220,59018,CAS_RN: 59-01-8,Kanamycin,C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N,"InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1",SBUJHOSQTJFQJX-NOAMYHISSA-N,C18H36N4O11,484.2381,DTXSID3023184,DTXSID3023184,Compound_2220,Spectra_2220
2221,85869,CAS_RN: 85-86-9,Sudan III,C1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)/N=N/C3=C(C=CC4=CC=CC=C43)O,"InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H/b24-23+,26-25+",FHNINJWBTRXEBC-QSZPNPOGSA-N,C22H16N4O,352.1324,-,-,Compound_2221,Spectra_2221
2222,NULL,CAS_RN: NULL,Esketamine,CNC1(CCCCC1=O)C2=CC=CC=C2Cl,"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1",YQEZLKZALYSWHR-ZDUSSCGKSA-N,C13H16ClNO,237.0920,DTXSID6047810,DTXSID6047810,Compound_2222,Spectra_2222
2223,3118976,CAS_RN: 3118-97-6,Sudan II,Cc1ccc(c(c1)C)/N=N/c2c3ccccc3ccc2O,"InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3/b20-19+",JBTHDAVBDKKSRW-FMQUCBEESA-N,C18H16N2O,276.1263,DTXSID5040706,DTXSID5040706,Compound_2223,Spectra_2223
2224,842079,CAS_RN: 842-07-9,Sudan I,c1ccc(cc1)/N=N/c2c3ccccc3ccc2O,"InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+",MRQIXHXHHPWVIL-ISLYRVAYSA-N,C16H12N2O,248.0950,DTXSID90873447,DTXSID90873447,Compound_2224,Spectra_2224
2225,3155484,CAS_RN: 3155-48-4,Kavain,COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2,"InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+",XEAQIWGXBXCYFX-BQYQJAHWSA-N,C14H14O3,230.0943,-,-,Compound_2225,Spectra_2225
2226,65277421,CAS_RN: 65277-42-1,Ketoconazole,CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3",XMAYWYJOQHXEEK-UHFFFAOYSA-N,C26H28Cl2N4O4,530.1488,DTXSID20273956,DTXSID20273956,Compound_2226,Spectra_2226
2227,66284,CAS_RN: 66-28-4,Strophanthidin,CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",ODJLBQGVINUMMR-HZXDTFASSA-N,C23H32O6,404.2199,-,-,Compound_2227,Spectra_2227
2228,52017,CAS_RN: 52-01-7,Spironolactone,CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C,"InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1",LXMSZDCAJNLERA-ZHYRCANASA-N,C24H32O4S,416.2021,DTXSID6034186,DTXSID6034186,Compound_2228,Spectra_2228
2229,148477718,CAS_RN: 148477-71-8,Spirodiclofen,CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl,"InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3",DTDSAWVUFPGDMX-UHFFFAOYSA-N,C21H24Cl2O4,410.1052,-,-,Compound_2229,Spectra_2229
2230,34580148,CAS_RN: 34580-14-8,Ketotifen,CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1,"InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3",ZCVMWBYGMWKGHF-UHFFFAOYSA-N,C19H19NOS,309.1187,-,-,Compound_2230,Spectra_2230
2231,492411,CAS_RN: 492-41-1,L-(-)-Norephedrine,CC(C(C1=CC=CC=C1)O)N,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m0/s1",DLNKOYKMWOXYQA-CBAPKCEASA-N,C9H13NO,151.0997,DTXSID10889348,DTXSID10889348,Compound_2231,Spectra_2231
2232,103890784,CAS_RN: 103890-78-4,Lacidipine,CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C,"InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+",GKQPCPXONLDCMU-CCEZHUSRSA-N,C26H33NO6,455.2308,DTXSID1046429,DTXSID1046429,Compound_2232,Spectra_2232
2233,90391,CAS_RN: 90-39-1,Sparteine,C1CCN2CC3CC(C2C1)CN4C3CCCC4,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2",SLRCCWJSBJZJBV-UHFFFAOYSA-N,C15H26N2,234.2096,-,-,Compound_2233,Spectra_2233
2234,175481364,CAS_RN: 175481-36-4,Lacosamide,CC(=O)NC(COC)C(=O)NCC1=CC=CC=C1,"InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)",VPPJLAIAVCUEMN-UHFFFAOYSA-N,C13H18N2O3,250.1317,-,-,Compound_2234,Spectra_2234
2235,NULL,CAS_RN: NULL,Solanine,CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C,"InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1",ZGVSETXHNHBTRK-NPQOSWHTSA-N,C45H73NO15,867.4980,-,-,Compound_2235,Spectra_2235
2236,NULL,CAS_RN: NULL,LAMPA,CCCN(C)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C,"InChI=1S/C20H25N3O/c1-4-8-22(2)20(24)14-9-16-15-6-5-7-17-19(15)13(11-21-17)10-18(16)23(3)12-14/h5-7,9,11,14,18,21H,4,8,10,12H2,1-3H3",CZRJGQXHVRNZRZ-UHFFFAOYSA-N,C20H25N3O,323.1998,-,-,Compound_2236,Spectra_2236
2237,80784,CAS_RN: 80-78-4,Solanidine,CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C,"InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1",JVKYZPBMZPJNAJ-OQFNDJACSA-N,C27H43NO,397.3345,-,-,Compound_2237,Spectra_2237
2238,103577453,CAS_RN: 103577-45-3,Lansoprazole,CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F,"InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)",MJIHNNLFOKEZEW-UHFFFAOYSA-N,C16H14F3N3O2S,369.0759,DTXSID4023200,DTXSID4023200,Compound_2238,Spectra_2238
2239,NULL,CAS_RN: NULL,Levomepromazine,CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C,"InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3",VRQVVMDWGGWHTJ-UHFFFAOYSA-N,C19H24N2OS,328.1609,-,-,Compound_2239,Spectra_2239
2240,NULL,CAS_RN: NULL,Levorphanol,CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O,"InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1",JAQUASYNZVUNQP-USXIJHARSA-N,C17H23NO,257.1780,DTXSID3023213,DTXSID3023213,Compound_2240,Spectra_2240
2241,1014706,CAS_RN: 1014-70-6,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,"InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)",MGLWZSOBALDPEK-UHFFFAOYSA-N,C8H15N5S,213.1048,DTXSID8037596,DTXSID8037596,Compound_2241,Spectra_2241
2242,149508907,CAS_RN: 149508-90-7,Simeconazole,C[Si](C)(C)CC(CN1C=NC=N1)(C2=CC=C(C=C2)F)O,"InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3",YABFPHSQTSFWQB-UHFFFAOYSA-N,C14H20FN3OSi,293.1360,DTXSID8057980,DTXSID8057980,Compound_2242,Spectra_2242
2243,165800033,CAS_RN: 165800-03-3,Linezolid,CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F,"InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1",TYZROVQLWOKYKF-ZDUSSCGKSA-N,C16H20FN3O4,337.1438,DTXSID5046489,DTXSID5046489,Compound_2243,Spectra_2243
2244,73325,CAS_RN: 73-32-5,L-Isoleucine,CCC(C)C(C(=O)O)N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",AGPKZVBTJJNPAG-WHFBIAKZSA-N,C6H13NO2,131.0946,DTXSID1047441,DTXSID1047441,Compound_2244,Spectra_2244
2245,1982496,CAS_RN: 1982-49-6,Siduron,CC1CCCCC1NC(=O)NC2=CC=CC=C2,"InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)",JXVIIQLNUPXOII-UHFFFAOYSA-N,C14H20N2O,232.1576,DTXSID7032474,DTXSID7032474,Compound_2245,Spectra_2245
2246,3226651,CAS_RN: 3226-65-1,L-Methionine sulfoxide,CS(=O)CCC(C(=O)O)N,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1",QEFRNWWLZKMPFJ-YGVKFDHGSA-N,C5H11NO3S,165.0460,DTXSID20186012,DTXSID20186012,Compound_2246,Spectra_2246
2247,61197737,CAS_RN: 61197-73-7,Loprazolam,CN1CCN(CC1)C=C2C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC=C5Cl,"InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-",UTEFBSAVJNEPTR-RGEXLXHISA-N,C23H21ClN6O3,464.1364,-,-,Compound_2247,Spectra_2247
2248,130018,CAS_RN: 130-01-8,Senecionine,CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C,"InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1",HKODIGSRFALUTA-JTLQZVBZSA-N,C18H25NO5,335.1733,-,-,Compound_2248,Spectra_2248
2249,79794755,CAS_RN: 79794-75-5,Loratadine,CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1,"InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3",JCCNYMKQOSZNPW-UHFFFAOYSA-N,C22H23ClN2O2,382.1448,DTXSID2023224,DTXSID2023224,Compound_2249,Spectra_2249
2250,846491,CAS_RN: 846-49-1,Lorazepam,C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,"InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)",DIWRORZWFLOCLC-UHFFFAOYSA-N,C15H10Cl2N2O2,320.0119,DTXSID7023225,DTXSID7023225,Compound_2250,Spectra_2250
2251,70374399,CAS_RN: 70374-39-9,Lornoxicam,CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3,"InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)",WLHQHAUOOXYABV-UHFFFAOYSA-N,C13H10ClN3O4S2,370.9801,-,-,Compound_2251,Spectra_2251
2252,37019184,CAS_RN: 37019-18-4,Sebuthylazine-desethyl,CCC(C)NC1=NC(=NC(=N1)N)Cl,"InChI=1S/C7H12ClN5/c1-3-4(2)10-7-12-5(8)11-6(9)13-7/h4H,3H2,1-2H3,(H3,9,10,11,12,13)",VMYDDULRGBGGBN-UHFFFAOYSA-N,C7H12ClN5,201.0781,DTXSID20407557,DTXSID20407557,Compound_2252,Spectra_2252
2253,1977102,CAS_RN: 1977-10-2,Loxapine,CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl,"InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3",XJGVXQDUIWGIRW-UHFFFAOYSA-N,C18H18ClN3O,327.1138,DTXSID7023229,DTXSID7023229,Compound_2253,Spectra_2253
2254,98105998,CAS_RN: 98105-99-8,Sarafloxacin,C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F,"InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)",XBHBWNFJWIASRO-UHFFFAOYSA-N,C20H17F2N3O3,385.1238,DTXSID8048494,DTXSID8048494,Compound_2254,Spectra_2254
2255,60184,CAS_RN: 60-18-4,L-Tyrosine,C1=CC(=CC=C1CC(C(=O)O)N)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",OUYCCCASQSFEME-QMMMGPOBSA-N,C9H11NO3,181.0739,DTXSID1023730,DTXSID1023730,Compound_2255,Spectra_2255
2256,56341083,CAS_RN: 56341-08-3,Mabuterol,CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O,"InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3",JSJCTEKTBOKRST-UHFFFAOYSA-N,C13H18ClF3N2O,310.1060,DTXSID3048283,DTXSID3048283,Compound_2256,Spectra_2256
2257,95656681,CAS_RN: 95656-68-1,Mapenterol,CCC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O,"InChI=1S/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3",KGOIKOVSEVRHNH-UHFFFAOYSA-N,C14H20ClF3N2O,324.1216,-,-,Compound_2257,Spectra_2257
2258,10262698,CAS_RN: 10262-69-8,Maprotiline,CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24,"InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3",QSLMDECMDJKHMQ-UHFFFAOYSA-N,C20H23N,277.1830,DTXSID7045029,DTXSID7045029,Compound_2258,Spectra_2258
2259,376348651,CAS_RN: 376348-65-1,Maraviroc,CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C,"InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1",GSNHKUDZZFZSJB-HLMSNRGBSA-N,C29H41F2N5O,513.3279,-,-,Compound_2259,Spectra_2259
2260,82801818,CAS_RN: 82801-81-8,MDEA,CCNC(C)CC1=CC2=C(C=C1)OCO2,"InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3",PVXVWWANJIWJOO-UHFFFAOYSA-N,C12H17NO2,207.1259,DTXSID70860971,DTXSID70860971,Compound_2260,Spectra_2260
2261,42542109,CAS_RN: 42542-10-9,MDMA,CC(CC1=CC2=C(C=C1)OCO2)NC,"InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3",SHXWCVYOXRDMCX-UHFFFAOYSA-N,C11H15NO2,193.1103,DTXSID90860791,DTXSID90860791,Compound_2261,Spectra_2261
2262,NULL,CAS_RN: NULL,MDPBP,CCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3,"InChI=1S/C15H19NO3/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-14(9-11)19-10-18-13/h5-6,9,12H,2-4,7-8,10H2,1H3",OLVLMDVPMCIBQW-UHFFFAOYSA-N,C15H19NO3,261.1365,-,-,Compound_2262,Spectra_2262
2263,687603663,CAS_RN: 687603-66-3,MDPV,CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3,"InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3",SYHGEUNFJIGTRX-UHFFFAOYSA-N,C16H21NO3,275.1521,-,-,Compound_2263,Spectra_2263
2264,127779208,CAS_RN: 127779-20-8,Saquinavir,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O,"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)",QWAXKHKRTORLEM-UHFFFAOYSA-N,C38H50N6O5,670.3843,-,-,Compound_2264,Spectra_2264
2265,89365504,CAS_RN: 89365-50-4,Salmeterol,C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O,"InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2",GIIZNNXWQWCKIB-UHFFFAOYSA-N,C25H37NO4,415.2723,DTXSID6023571,DTXSID6023571,Compound_2265,Spectra_2265
2266,99291255,CAS_RN: 99291-25-5,Levodropropizine,C1CN(CCN1CC(CO)O)C2=CC=CC=C2,"InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1",PTVWPYVOOKLBCG-ZDUSSCGKSA-N,C13H20N2O2,236.1525,DTXSID8023210,DTXSID8023210,Compound_2266,Spectra_2266
2267,106308445,CAS_RN: 106308-44-5,Rufinamide,C1=CC(=C(C(=C1)F)CN2C=C(N=N2)C(=O)N)F,"InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)",POGQSBRIGCQNEG-UHFFFAOYSA-N,C10H8F2N4O,238.0666,DTXSID1046506,DTXSID1046506,Compound_2267,Spectra_2267
2268,83794,CAS_RN: 83-79-4,Rotenone,CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC,"InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1",JUVIOZPCNVVQFO-HBGVWJBISA-N,C23H22O6,394.1416,DTXSID6021248,DTXSID6021248,Compound_2268,Spectra_2268
2269,64551,CAS_RN: 64-55-1,Mebutamate,CCC(C)C(C)(COC(=O)N)COC(=O)N,"InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)",LEROTMJVBFSIMP-UHFFFAOYSA-N,C10H20N2O4,232.1423,DTXSID1023239,DTXSID1023239,Compound_2269,Spectra_2269
2270,122320734,CAS_RN: 122320-73-4,Rosiglitazone,CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3,"InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)",YASAKCUCGLMORW-UHFFFAOYSA-N,C18H19N3O3S,357.1147,DTXSID7037131,DTXSID7037131,Compound_2270,Spectra_2270
2271,644622,CAS_RN: 644-62-2,Meclofenamic acid,CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl,"InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)",SBDNJUWAMKYJOX-UHFFFAOYSA-N,C14H11Cl2NO2,295.0167,DTXSID0048559,DTXSID0048559,Compound_2271,Spectra_2271
2272,2898126,CAS_RN: 2898-12-6,Medazepam,CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,"InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3",YLCXGBZIZBEVPZ-UHFFFAOYSA-N,C16H15ClN2,270.0924,DTXSID1048708,DTXSID1048708,Compound_2272,Spectra_2272
2273,84057954,CAS_RN: 84057-95-4,Ropivacaine,CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C,"InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1",ZKMNUMMKYBVTFN-HNNXBMFYSA-N,C17H26N2O,274.2045,DTXSID4040187,DTXSID4040187,Compound_2273,Spectra_2273
2274,7681767,CAS_RN: 7681-76-7,Ronidazole,CN1C(=CN=C1COC(=O)N)[N+](=O)[O-],"InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)",PQFRTXSWDXZRRS-UHFFFAOYSA-N,C6H8N4O4,200.0546,DTXSID6045400,DTXSID6045400,Compound_2274,Spectra_2274
2275,NULL,CAS_RN: NULL,Mefloquine,C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O,"InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1",XEEQGYMUWCZPDN-DOMZBBRYSA-N,C17H16F6N2O,378.1167,DTXSID4037168,DTXSID4037168,Compound_2275,Spectra_2275
2276,65896164,CAS_RN: 65896-16-4,Romifidine,C1CN=C(N1)NC2=C(C=CC=C2Br)F,"InChI=1S/C9H9BrFN3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)",KDPNLRQZHDJRFU-UHFFFAOYSA-N,C9H9BrFN3,256.9964,DTXSID40216103,DTXSID40216103,Compound_2276,Spectra_2276
2277,162011907,CAS_RN: 162011-90-7,Rofecoxib,CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3,"InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3",RZJQGNCSTQAWON-UHFFFAOYSA-N,C17H14O4S,314.0613,DTXSID2023567,DTXSID2023567,Compound_2277,Spectra_2277
2278,72559069,CAS_RN: 72559-06-9,Rifabutin,CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C6C(=C(C(=C5C2=O)O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1",ATEBXHFBFRCZMA-VXTBVIBXSA-N,C46H62N4O11,846.4415,DTXSID0033960,DTXSID0033960,Compound_2278,Spectra_2278
2279,524403,CAS_RN: 524-40-3,Ricinine,CN1C=CC(=C(C1=O)C#N)OC,"InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3",PETSAYFQSGAEQY-UHFFFAOYSA-N,C8H8N2O2,164.0586,DTXSID50200412,DTXSID50200412,Compound_2279,Spectra_2279
2280,595335,CAS_RN: 595-33-5,Megestrol acetate,CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C,"InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1",RQZAXGRLVPAYTJ-GQFGMJRRSA-N,C24H32O4,384.2301,DTXSID9040683,DTXSID9040683,Compound_2280,Spectra_2280
2281,480546,CAS_RN: 480-54-6,Retrorsine,CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C,"InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1",BCJMNZRQJAVDLD-CQRYIUNCSA-N,C18H25NO6,351.1682,DTXSID6021242,DTXSID6021242,Compound_2281,Spectra_2281
2282,10453868,CAS_RN: 10453-86-8,Resmethrin,CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C,"InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3",VEMKTZHHVJILDY-UHFFFAOYSA-N,C22H26O3,338.1882,DTXSID7022253,DTXSID7022253,Compound_2282,Spectra_2282
2283,24815245,CAS_RN: 24815-24-5,Rescinnamine,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC,"InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+",SZLZWPPUNLXJEA-JXMROGBWSA-N,C35H42N2O9,634.2890,-,-,Compound_2283,Spectra_2283
2284,132875617,CAS_RN: 132875-61-7,Remifentanyl,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC,"InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3",ZTVQQQVZCWLTDF-UHFFFAOYSA-N,C20H28N2O5,376.1998,DTXSID00157826,DTXSID00157826,Compound_2284,Spectra_2284
2285,71125387,CAS_RN: 71125-38-7,Meloxicam,CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,"InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)",ZRVUJXDFFKFLMG-UHFFFAOYSA-N,C14H13N3O4S2,351.0347,DTXSID1020803,DTXSID1020803,Compound_2285,Spectra_2285
2286,NULL,CAS_RN: NULL,R-Chloroquine,CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl,"InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1",WHTVZRBIWZFKQO-CQSZACIVSA-N,C18H26ClN3,319.1815,-,-,Compound_2286,Spectra_2286
2287,148823,CAS_RN: 148-82-3,Melphalan,C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl,"InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)",SGDBTWWWUNNDEQ-UHFFFAOYSA-N,C13H18Cl2N2O2,304.0745,DTXSID9031569,DTXSID9031569,Compound_2287,Spectra_2287
2288,135062021,CAS_RN: 135062-02-1,Repaglinide,CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O,"InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1",FAEKWTJYAYMJKF-QHCPKHFHSA-N,C27H36N2O4,452.2675,DTXSID3023552,DTXSID3023552,Compound_2288,Spectra_2288
2289,76904,CAS_RN: 76-90-4,Mepenzolate,C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C,"InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1",GKNPSSNBBWDAGH-UHFFFAOYSA-N,C21H26NO3,340.1913,DTXSID2046969,DTXSID2046969,Compound_2289,Spectra_2289
2290,57421,CAS_RN: 57-42-1,Meperidine,CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2,"InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3",XADCESSVHJOZHK-UHFFFAOYSA-N,C15H21NO2,247.1572,DTXSID9023253,DTXSID9023253,Compound_2290,Spectra_2290
2291,80096544,CAS_RN: 80096-54-4,R-Cathinone,CC(C(=O)C1=CC=CC=C1)N,"InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m1/s1",PUAQLLVFLMYYJJ-SSDOTTSWSA-N,C9H11NO,149.0841,DTXSID90230076,DTXSID90230076,Compound_2291,Spectra_2291
2292,87333195,CAS_RN: 87333-19-5,Ramipril,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O,"InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1",HDACQVRGBOVJII-JBDAPHQKSA-N,C23H32N2O5,416.2311,DTXSID8023551,DTXSID8023551,Compound_2292,Spectra_2292
2293,96888,CAS_RN: 96-88-8,Mepivacaine,CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C,"InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)",INWLQCZOYSRPNW-UHFFFAOYSA-N,C15H22N2O,246.1732,DTXSID9023259,DTXSID9023259,Compound_2293,Spectra_2293
2294,1247423,CAS_RN: 1247-42-3,Meprednisone,CC1CC2C3CCC4=CC(=O)C=CC4(C3C(=O)CC2(C1(C(=O)CO)O)C)C,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1",PIDANAQULIKBQS-RNUIGHNZSA-N,C22H28O5,372.1937,DTXSID8023260,DTXSID8023260,Compound_2294,Spectra_2294
2295,518048050,CAS_RN: 518048-05-0,Raltegravir,CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F,"InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)",CZFFBEXEKNGXKS-UHFFFAOYSA-N,C20H21FN6O5,444.1557,DTXSID2048660,DTXSID2048660,Compound_2295,Spectra_2295
2296,57534,CAS_RN: 57-53-4,Meprobamate,CCCC(C)(COC(=O)N)COC(=O)N,"InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)",NPPQSCRMBWNHMW-UHFFFAOYSA-N,C9H18N2O4,218.1267,DTXSID3023261,DTXSID3023261,Compound_2296,Spectra_2296
2297,NULL,CAS_RN: NULL,R(-)-Apocodeine,CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)OC)O,"InChI=1S/C18H19NO2/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(21-2)18(20)17(12)13/h3-7,14,20H,8-10H2,1-2H3/t14-/m1/s1",DZUOQMBJJSBONO-CQSZACIVSA-N,C18H19NO2,281.1416,-,-,Compound_2297,Spectra_2297
2298,NULL,CAS_RN: NULL,Quizalofop-methyl,CC(C(=O)OC)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl,"InChI=1S/C18H15ClN2O4/c1-11(18(22)23-2)24-13-4-6-14(7-5-13)25-17-10-20-16-9-12(19)3-8-15(16)21-17/h3-11H,1-2H3",YGHJGQYNECSZDY-UHFFFAOYSA-N,C18H15ClN2O4,358.0720,-,-,Compound_2298,Spectra_2298
2299,31721172,CAS_RN: 31721-17-2,Quinupramine,C1CN2CCC1C(C2)N3C4=CC=CC=C4CCC5=CC=CC=C53,"InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2",JCBQCKFFSPGEDY-UHFFFAOYSA-N,C21H24N2,304.1939,-,-,Compound_2299,Spectra_2299
2300,72446,CAS_RN: 72-44-6,Methaqualone,CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C,"InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3",JEYCTXHKTXCGPB-UHFFFAOYSA-N,C16H14N2O,250.1106,DTXSID7023279,DTXSID7023279,Compound_2300,Spectra_2300
2301,554574,CAS_RN: 554-57-4,Methazolamide,CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C,"InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)",FLOSMHQXBMRNHR-UHFFFAOYSA-N,C5H8N4O3S2,236.0038,DTXSID1023281,DTXSID1023281,Compound_2301,Spectra_2301
2302,2797515,CAS_RN: 2797-51-5,Quinoclamine,C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)N,"InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2",OBLNWSCLAYSJJR-UHFFFAOYSA-N,C10H6ClNO2,207.0087,DTXSID1041390,DTXSID1041390,Compound_2302,Spectra_2302
2303,130950,CAS_RN: 130-95-0,Quinine,COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1",LOUPRKONTZGTKE-VOMFEXJBSA-N,C20H24N2O2,324.1838,-,-,Compound_2303,Spectra_2303
2304,56542,CAS_RN: 56-54-2,Quinidine,COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19-,20-/m0/s1",LOUPRKONTZGTKE-CLONCEMUSA-N,C20H24N2O2,324.1838,-,-,Compound_2304,Spectra_2304
2305,84087014,CAS_RN: 84087-01-4,Quinclorac,C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl,"InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)",FFSSWMQPCJRCRV-UHFFFAOYSA-N,C10H5Cl2NO2,240.9697,DTXSID6032641,DTXSID6032641,Compound_2305,Spectra_2305
2306,530541,CAS_RN: 530-54-1,Methedrone,CC(C(=O)C1=CC=C(C=C1)OC)NC,"InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3",MQUIHBQDYYAEMH-UHFFFAOYSA-N,C11H15NO2,193.1103,-,-,Compound_2306,Spectra_2306
2307,13593038,CAS_RN: 13593-03-8,Quinalphos,CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1,"InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3",JYQUHIFYBATCCY-UHFFFAOYSA-N,C12H15N2O3PS,298.0541,DTXSID7024291,DTXSID7024291,Compound_2307,Spectra_2307
2308,59052,CAS_RN: 59-05-2,Methotrexate,CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,"InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1",FBOZXECLQNJBKD-ZDUSSCGKSA-N,C20H22N8O5,454.1713,DTXSID4020822,DTXSID4020822,Compound_2308,Spectra_2308
2309,1239943760,CAS_RN: 1239943-76-0,Methoxetamine,CCNC1(CCCCC1=O)C2=CC(=CC=C2)OC,"InChI=1S/C15H21NO2/c1-3-16-15(10-5-4-9-14(15)17)12-7-6-8-13(11-12)18-2/h6-8,11,16H,3-5,9-10H2,1-2H3",LPKTWLVEGBNOOX-UHFFFAOYSA-N,C15H21NO2,247.1572,-,-,Compound_2309,Spectra_2309
2310,64131,CAS_RN: 64-13-1,4-Methoxyamphetamine,CC(CC1=CC=C(C=C1)OC)N,"InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3",NEGYEDYHPHMHGK-UHFFFAOYSA-N,C10H15NO,165.1154,DTXSID7040578,DTXSID7040578,Compound_2310,Spectra_2310
2311,552794,CAS_RN: 552-79-4,N-Methylephedrine,CC(C(C1=CC=CC=C1)O)N(C)C,"InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1",FMCGSUUBYTWNDP-ONGXEEELSA-N,C11H17NO,179.1310,DTXSID7045992,DTXSID7045992,Compound_2311,Spectra_2311
2312,186028795,CAS_RN: 186028-79-5,Methylone,CC(C(=O)C1=CC2=C(C=C1)OCO2)NC,"InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3",VKEQBMCRQDSRET-UHFFFAOYSA-N,C11H13NO3,207.0895,-,-,Compound_2312,Spectra_2312
2313,113451,CAS_RN: 113-45-1,Methylphenidate,COC(=O)C(C1CCCCN1)C2=CC=CC=C2,"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3",DUGOZIWVEXMGBE-UHFFFAOYSA-N,C14H19NO2,233.1416,DTXSID5023299,DTXSID5023299,Compound_2313,Spectra_2313
2314,NULL,CAS_RN: NULL,Pyroquilon,C1CC2=C3C(=C1)C(=O)CCN3C=C2,"InChI=1S/C11H11NO/c13-10-5-7-12-6-4-8-2-1-3-9(10)11(8)12/h3-4,6H,1-2,5,7H2",XOMCWUAQMIBCIS-UHFFFAOYSA-N,C11H11NO,173.0841,-,-,Compound_2314,Spectra_2314
2315,495852,CAS_RN: 495-85-2,Methysticin,COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3,"InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+",GTEXBOVBADJOQH-DUXPYHPUSA-N,C15H14O5,274.0841,-,-,Compound_2315,Spectra_2315
2316,123342938,CAS_RN: 123342-93-8,Pyrithiobac,COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)O)OC,"InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)",QEGVVEOAVNHRAA-UHFFFAOYSA-N,C13H11ClN2O4S,326.0128,DTXSID3037703,DTXSID3037703,Compound_2316,Spectra_2316
2317,53558251,CAS_RN: 53558-25-1,Pyrinuron,C1=CC(=CN=C1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-],"InChI=1S/C13H12N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H2,15,16,18)",CLKZWXHKFXZIMA-UHFFFAOYSA-N,C13H12N4O3,272.0909,DTXSID1042360,DTXSID1042360,Compound_2317,Spectra_2317
2318,91849,CAS_RN: 91-84-9,Pyrilamine,CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",YECBIJXISLIIDS-UHFFFAOYSA-N,C17H23N3O,285.1841,DTXSID9023542,DTXSID9023542,Compound_2318,Spectra_2318
2319,88283414,CAS_RN: 88283-41-4,Pyrifenox,CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl,"InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3/b18-14+",CKPCAYZTYMHQEX-NBVRZTHBSA-N,C14H12Cl2N2O,294.0327,DTXSID60232229,DTXSID60232229,Compound_2319,Spectra_2319
2320,155975,CAS_RN: 155-97-5,Pyridostigmine,C[N+]1=CC=CC(=C1)OC(=O)N(C)C,"InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1",RVOLLAQWKVFTGE-UHFFFAOYSA-N,C9H13N2O2,181.0977,DTXSID20165786,DTXSID20165786,Compound_2320,Spectra_2320
2321,3060897,CAS_RN: 3060-89-7,Metobromuron,CN(C(=O)NC1=CC=C(C=C1)Br)OC,"InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",WLFDQEVORAMCIM-UHFFFAOYSA-N,C9H11BrN2O2,258.0004,DTXSID6042157,DTXSID6042157,Compound_2321,Spectra_2321
2322,119120,CAS_RN: 119-12-0,Pyridaphenthion,CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2,"InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3",CXJSOEPQXUCJSA-UHFFFAOYSA-N,C14H17N2O4PS,340.0647,DTXSID2042355,DTXSID2042355,Compound_2322,Spectra_2322
2323,17560519,CAS_RN: 17560-51-9,Metolazone,CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl,"InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)",AQCHWTWZEMGIFD-UHFFFAOYSA-N,C16H16ClN3O3S,365.0601,DTXSID6045167,DTXSID6045167,Compound_2323,Spectra_2323
2324,1129415,CAS_RN: 1129-41-5,Metolcarb,CC1=CC(=CC=C1)OC(=O)NC,"InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)",VOEYXMAFNDNNED-UHFFFAOYSA-N,C9H11NO2,165.0790,DTXSID8057938,DTXSID8057938,Compound_2324,Spectra_2324
2325,96489713,CAS_RN: 96489-71-3,Pyridaben,CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl,"InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3",DWFZBUWUXWZWKD-UHFFFAOYSA-N,C19H25ClN2OS,364.1376,DTXSID5032573,DTXSID5032573,Compound_2325,Spectra_2325
2326,71561110,CAS_RN: 71561-11-0,Pyrazoxyfen,CC1=NN(C(=C1C(=O)C2=C(C=C(C=C2)Cl)Cl)OCC(=O)C3=CC=CC=C3)C,"InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3",FKERUJTUOYLBKB-UHFFFAOYSA-N,C20H16Cl2N2O3,402.0538,DTXSID3058167,DTXSID3058167,Compound_2326,Spectra_2326
2327,139528851,CAS_RN: 139528-85-1,Metosulam,CC1=C(C(=C(C=C1)Cl)NS(=O)(=O)C2=NN3C(=CC(=NC3=N2)OC)OC)Cl,"InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3",VGHPMIFEKOFHHQ-UHFFFAOYSA-N,C14H13Cl2N5O4S,417.0065,DTXSID9047544,DTXSID9047544,Compound_2327,Spectra_2327
2328,7786347,CAS_RN: 7786-34-7,Mevinphos,CC(=CC(=O)OC)OP(=O)(OC)OC,"InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+",GEPDYQSQVLXLEU-AATRIKPKSA-N,C7H13O6P,224.0450,DTXSID0058358,DTXSID0058358,Compound_2328,Spectra_2328
2329,13457186,CAS_RN: 13457-18-6,Pyrazophos,CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,"InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3",JOOMJVFZQRQWKR-UHFFFAOYSA-N,C14H20N3O5PS,373.0861,DTXSID7042352,DTXSID7042352,Compound_2329,Spectra_2329
2330,58011680,CAS_RN: 58011-68-0,Pyrazolynate,CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl,"InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3",ASRAWSBMDXVNLX-UHFFFAOYSA-N,C19H16Cl2N2O4S,438.0208,DTXSID1058133,DTXSID1058133,Compound_2330,Spectra_2330
2331,129630199,CAS_RN: 129630-19-9,Pyraflufen-ethyl,CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl,"InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3",APTZNLHMIGJTEW-UHFFFAOYSA-N,C15H13Cl2F3N2O4,412.0204,DTXSID8034871,DTXSID8034871,Compound_2331,Spectra_2331
2332,89784601,CAS_RN: 89784-60-1,Pyraclofos,CCCSP(=O)(OCC)OC1=CN(N=C1)C2=CC=C(C=C2)Cl,"InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3",QHGVXILFMXYDRS-UHFFFAOYSA-N,C14H18ClN2O3PS,360.0464,DTXSID4058493,DTXSID4058493,Compound_2332,Spectra_2332
2333,24691767,CAS_RN: 24691-76-7,Pyracarbolid,CC1=C(CCCO1)C(=O)NC2=CC=CC=C2,"InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)",YPCALTGLHFLNGA-UHFFFAOYSA-N,C13H15NO2,217.1103,DTXSID50179432,DTXSID50179432,Compound_2333,Spectra_2333
2334,90824,CAS_RN: 90-82-4,Pseudoephedrine,CC(C(C1=CC=CC=C1)O)NC,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1",KWGRBVOPPLSCSI-WCBMZHEXSA-N,C10H15NO,165.1154,DTXSID0023537,DTXSID0023537,Compound_2334,Spectra_2334
2335,2444464,CAS_RN: 2444-46-4,Nonivamide,CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,"InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)",RGOVYLWUIBMPGK-UHFFFAOYSA-N,C17H27NO3,293.1991,DTXSID1034769,DTXSID1034769,Compound_2335,Spectra_2335
2336,438608,CAS_RN: 438-60-8,Protriptyline,CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13,"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3",BWPIARFWQZKAIA-UHFFFAOYSA-N,C19H21N,263.1674,DTXSID0023535,DTXSID0023535,Compound_2336,Spectra_2336
2337,94125345,CAS_RN: 94125-34-5,Prosulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F,"InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)",LTUNNEGNEKBSEH-UHFFFAOYSA-N,C15H16F3N5O4S,419.0875,DTXSID9034868,DTXSID9034868,Compound_2337,Spectra_2337
2338,466068,CAS_RN: 466-06-8,Proscillaridin A,CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O,"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1",MYEJFUXQJGHEQK-ALRJYLEOSA-N,C30H42O8,530.2880,DTXSID5023532,DTXSID5023532,Compound_2338,Spectra_2338
2339,479925,CAS_RN: 479-92-5,Propyphenazone,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C,"InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3",PXWLVJLKJGVOKE-UHFFFAOYSA-N,C14H18N2O,230.1419,DTXSID6023529,DTXSID6023529,Compound_2339,Spectra_2339
2340,NULL,CAS_RN: NULL,Propylnorapomorphine,CCCN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O,"InChI=1S/C19H21NO2/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14/h3-7,15,21-22H,2,8-11H2,1H3",BTGAJCKRXPNBFI-UHFFFAOYSA-N,C19H21NO2,295.1572,-,-,Compound_2340,Spectra_2340
2341,77509,CAS_RN: 77-50-9,Propoxyphene,CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C,"InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3",XLMALTXPSGQGBX-UHFFFAOYSA-N,C22H29NO2,339.2198,-,-,Compound_2341,Spectra_2341
2342,86431,CAS_RN: 86-43-1,Propoxycaine,CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC,"InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3",CAJIGINSTLKQMM-UHFFFAOYSA-N,C16H26N2O3,294.1943,DTXSID6047866,DTXSID6047866,Compound_2342,Spectra_2342
2343,10321127,CAS_RN: 10321-12-7,Propizepine,CC(CN1C2=CC=CC=C2NC3=C(C1=O)C=CC=N3)N(C)C,"InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19)",YFLBETLXDPBWTD-UHFFFAOYSA-N,C17H20N4O,296.1637,-,-,Compound_2343,Spectra_2343
2344,2622266,CAS_RN: 2622-26-6,Periciazine,C1CN(CCC1O)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C#N,"InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2",LUALIOATIOESLM-UHFFFAOYSA-N,C21H23N3OS,365.1562,DTXSID5045910,DTXSID5045910,Compound_2344,Spectra_2344
2345,55242552,CAS_RN: 55242-55-2,Propentofylline,CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C,"InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3",RBQOQRRFDPXAGN-UHFFFAOYSA-N,C15H22N4O3,306.1692,DTXSID4045189,DTXSID4045189,Compound_2345,Spectra_2345
2346,7292162,CAS_RN: 7292-16-2,Propaphos,CCCOP(=O)(OCCC)OC1=CC=C(C=C1)SC,"InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3",PWYIUEFFPNVCMW-UHFFFAOYSA-N,C13H21O4PS,304.0898,DTXSID2058172,DTXSID2058172,Compound_2346,Spectra_2346
2347,NULL,CAS_RN: NULL,Propantheline,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C,"InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1",VVWYOYDLCMFIEM-UHFFFAOYSA-N,C23H30NO3,368.2226,DTXSID6047230,DTXSID6047230,Compound_2347,Spectra_2347
2348,34183227,CAS_RN: 34183-22-7,Propafenone,CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O,"InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3",JWHAUXFOSRPERK-UHFFFAOYSA-N,C21H27NO3,341.1991,-,-,Compound_2348,Spectra_2348
2349,60877,CAS_RN: 60-87-7,Promethazine,CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",PWWVAXIEGOYWEE-UHFFFAOYSA-N,C17H20N2S,284.1347,DTXSID7023518,DTXSID7023518,Compound_2349,Spectra_2349
2350,493925,CAS_RN: 493-92-5,Prolintane,CCCC(CC1=CC=CC=C1)N2CCCC2,"InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3",OJCPSBCUMRIPFL-UHFFFAOYSA-N,C15H23N,217.1830,-,-,Compound_2350,Spectra_2350
2351,29091212,CAS_RN: 29091-21-2,Prodiamine,CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],"InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3",RSVPPPHXAASNOL-UHFFFAOYSA-N,C13H17F3N4O4,350.1202,DTXSID1034210,DTXSID1034210,Compound_2351,Spectra_2351
2352,77372,CAS_RN: 77-37-2,Procyclidine,C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O,"InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2",WYDUSKDSKCASEF-UHFFFAOYSA-N,C19H29NO,287.2249,DTXSID2023515,DTXSID2023515,Compound_2352,Spectra_2352
2353,32889488,CAS_RN: 32889-48-8,Procyazine,CC(C)(C#N)NC1=NC(=NC(=N1)NC2CC2)Cl,"InChI=1S/C10H13ClN6/c1-10(2,5-12)17-9-15-7(11)14-8(16-9)13-6-3-4-6/h6H,3-4H2,1-2H3,(H2,13,14,15,16,17)",WUZNHSBFPPFULJ-UHFFFAOYSA-N,C10H13ClN6,252.0890,DTXSID1034844,DTXSID1034844,Compound_2353,Spectra_2353
2354,58388,CAS_RN: 58-38-8,Prochlorperazine,CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl,"InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3",WIKYUJGCLQQFNW-UHFFFAOYSA-N,C20H24ClN3S,373.1379,DTXSID7023514,DTXSID7023514,Compound_2354,Spectra_2354
2355,57669,CAS_RN: 57-66-9,Probenecid,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O,"InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)",DBABZHXKTCFAPX-UHFFFAOYSA-N,C13H19NO4S,285.1035,DTXSID9021188,DTXSID9021188,Compound_2355,Spectra_2355
2356,86209510,CAS_RN: 86209-51-0,Primisulfuron-methyl,COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F,"InChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25)",ZTYVMAQSHCZXLF-UHFFFAOYSA-N,C15H12F4N4O7S,468.0363,DTXSID8032463,DTXSID8032463,Compound_2356,Spectra_2356
2357,90346,CAS_RN: 90-34-6,Primaquine,CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2,"InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3",INDBQLZJXZLFIT-UHFFFAOYSA-N,C15H21N3O,259.1685,DTXSID8023509,DTXSID8023509,Compound_2357,Spectra_2357
2358,721506,CAS_RN: 721-50-6,Prilocaine,CCCNC(C)C(=O)NC1=CC=CC=C1C,"InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)",MVFGUOIZUNYYSO-UHFFFAOYSA-N,C13H20N2O,220.1576,DTXSID7031955,DTXSID7031955,Compound_2358,Spectra_2358
2359,NULL,CAS_RN: NULL,Prifinium,CC[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1C)CC,"InChI=1S/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1",ZYEPZINLLPPBMI-UHFFFAOYSA-N,C22H28N,306.2222,-,-,Compound_2359,Spectra_2359
2360,511455,CAS_RN: 511-45-5,Pridinol,C1CCN(CC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)O,"InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2",RQXCLMGKHJWMOA-UHFFFAOYSA-N,C20H25NO,295.1936,DTXSID0045090,DTXSID0045090,Compound_2360,Spectra_2360
2361,51218496,CAS_RN: 51218-49-6,Pretilachlor,CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl,"InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3",YLPGTOIOYRQOHV-UHFFFAOYSA-N,C17H26ClNO2,311.1652,DTXSID8058112,DTXSID8058112,Compound_2361,Spectra_2361
2362,148553508,CAS_RN: 148553-50-8,Pregabalin,CC(C)CC(CC(=O)O)CN,"InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1",AYXYPKUFHZROOJ-ZETCQYMHSA-N,C8H17NO2,159.1259,DTXSID1045950,DTXSID1045950,Compound_2362,Spectra_2362
2363,19216569,CAS_RN: 19216-56-9,Prazosin,COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC,"InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)",IENZQIKPVFGBNW-UHFFFAOYSA-N,C19H21N5O4,383.1594,DTXSID4049082,DTXSID4049082,Compound_2363,Spectra_2363
2364,NULL,CAS_RN: NULL,Pramipexole,CCCNC1CCC2=C(C1)SC(=N2)N,"InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)",FASDKYOPVNHBLU-UHFFFAOYSA-N,C10H17N3S,211.1143,DTXSID90274450,DTXSID90274450,Compound_2364,Spectra_2364
2365,171228492,CAS_RN: 171228-49-2,Posaconazole,CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F,"InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1",RAGOYPUPXAKGKH-XAKZXMRKSA-N,C37H42F2N8O4,700.3297,-,-,Compound_2365,Spectra_2365
2366,36322904,CAS_RN: 36322-90-4,Piroxicam,CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3,"InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)",QYSPLQLAKJAUJT-UHFFFAOYSA-N,C15H13N3O4S,331.0627,DTXSID5021170,DTXSID5021170,Compound_2366,Spectra_2366
2367,23505411,CAS_RN: 23505-41-1,Pirimiphos ethyl,CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C,"InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3",TZBPRYIIJAJUOY-UHFFFAOYSA-N,C13H24N3O3PS,333.1276,DTXSID5042297,DTXSID5042297,Compound_2367,Spectra_2367
2368,NULL,CAS_RN: NULL,Pirbuterol,CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O,"InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3",VQDBNKDJNJQRDG-UHFFFAOYSA-N,C12H20N2O3,240.1474,DTXSID0046937,DTXSID0046937,Compound_2368,Spectra_2368
2369,7491749,CAS_RN: 7491-74-9,Piracetam,C1CC(=O)N(C1)CC(=O)N,"InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)",GMZVRMREEHBGGF-UHFFFAOYSA-N,C6H10N2O2,142.0742,DTXSID5044491,DTXSID5044491,Compound_2369,Spectra_2369
2370,39860996,CAS_RN: 39860-99-6,Pipotiazine,CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)CCO,"InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3",JOMHSQGEWSNUKU-UHFFFAOYSA-N,C24H33N3O3S2,475.1963,DTXSID40192913,DTXSID40192913,Compound_2370,Spectra_2370
2371,24151937,CAS_RN: 24151-93-7,Piperophos,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,"InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3",UNLYSVIDNRIVFJ-UHFFFAOYSA-N,C14H28NO3PS2,353.1248,DTXSID8058031,DTXSID8058031,Compound_2371,Spectra_2371
2372,315184,CAS_RN: 315-18-4,Mexacarbate,CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,"InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)",YNEVBPNZHBAYOA-UHFFFAOYSA-N,C12H18N2O2,222.1368,DTXSID7020893,DTXSID7020893,Compound_2372,Spectra_2372
2373,3478942,CAS_RN: 3478-94-2,Piperalin,CC1CCCCN1CCCOC(=O)C2=CC(=C(C=C2)Cl)Cl,"InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3",BZGLBXYQOMFXAU-UHFFFAOYSA-N,C16H21Cl2NO2,329.0949,DTXSID7032634,DTXSID7032634,Compound_2373,Spectra_2373
2374,13473386,CAS_RN: 13473-38-6,Pipenzolate,CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C,"InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1",WPUKUEMZZRVAKZ-UHFFFAOYSA-N,C22H28NO3,354.2069,DTXSID9048481,DTXSID9048481,Compound_2374,Spectra_2374
2375,1893330,CAS_RN: 1893-33-0,Pipamperone,C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N,"InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)",AXKPFOAXAHJUAG-UHFFFAOYSA-N,C21H30FN3O2,375.2322,DTXSID8048369,DTXSID8048369,Compound_2375,Spectra_2375
2376,31828714,CAS_RN: 31828-71-4,Mexiletine,CC1=C(C(=CC=C1)C)OCC(C)N,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3",VLPIATFUUWWMKC-UHFFFAOYSA-N,C11H17NO,179.1310,DTXSID8048446,DTXSID8048446,Compound_2376,Spectra_2376
2377,111025468,CAS_RN: 111025-46-8,Pioglitazone,CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,"InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)",HYAFETHFCAUJAY-UHFFFAOYSA-N,C19H20N2O3S,356.1195,DTXSID3037129,DTXSID3037129,Compound_2377,Spectra_2377
2378,59467708,CAS_RN: 59467-70-8,Midazolam,CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F,"InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3",DDLIGBOFAVUZHB-UHFFFAOYSA-N,C18H13ClFN3,325.0782,DTXSID5023320,DTXSID5023320,Compound_2378,Spectra_2378
2379,83261,CAS_RN: 83-26-1,Pindone,CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O,"InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3",RZKYEQDPDZUERB-UHFFFAOYSA-N,C14H14O3,230.0943,DTXSID1025930,DTXSID1025930,Compound_2379,Spectra_2379
2380,84371653,CAS_RN: 84371-65-3,Mifepristone,CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O,"InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1",VKHAHZOOUSRJNA-GCNJZUOMSA-N,C29H35NO2,429.2668,DTXSID5023322,DTXSID5023322,Compound_2380,Spectra_2380
2381,13523869,CAS_RN: 13523-86-9,Pindolol,CC(C)NCC(COC1=CC=CC2=C1C=CN2)O,"InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3",JZQKKSLKJUAGIC-UHFFFAOYSA-N,C14H20N2O2,248.1525,DTXSID8023476,DTXSID8023476,Compound_2381,Spectra_2381
2382,72432032,CAS_RN: 72432-03-2,Miglitol,C1C(C(C(C(N1CCO)CO)O)O)O,"InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1",IBAQFPQHRJAVAV-ULAWRXDQSA-N,C8H17NO5,207.1107,DTXSID0023323,DTXSID0023323,Compound_2382,Spectra_2382
2383,NULL,CAS_RN: NULL,Milnacipran,CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2,"InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3",GJJFMKBJSRMPLA-UHFFFAOYSA-N,C15H22N2O,246.1732,-,-,Compound_2383,Spectra_2383
2384,2062784,CAS_RN: 2062-78-4,Pimozide,C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F,"InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)",YVUQSNJEYSNKRX-UHFFFAOYSA-N,C28H29F2N3O,461.2279,DTXSID8023474,DTXSID8023474,Compound_2384,Spectra_2384
2385,92137,CAS_RN: 92-13-7,Pilocarpine,CCC1C(COC1=O)CC2=CN=CN2C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",QCHFTSOMWOSFHM-WPRPVWTQSA-N,C11H16N2O2,208.1212,DTXSID1021162,DTXSID1021162,Compound_2385,Spectra_2385
2386,78415722,CAS_RN: 78415-72-2,Milrinone,CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2,"InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)",PZRHRDRVRGEVNW-UHFFFAOYSA-N,C12H9N3O,211.0746,DTXSID5023324,DTXSID5023324,Compound_2386,Spectra_2386
2387,25905775,CAS_RN: 25905-77-5,Minaprine,CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3,"InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)",LDMWSLGGVTVJPG-UHFFFAOYSA-N,C17H22N4O,298.1794,DTXSID5048477,DTXSID5048477,Compound_2387,Spectra_2387
2388,4098402,CAS_RN: 4098-40-2,Mitragynine,CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC,"InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1",LELBFTMXCIIKKX-QVRQZEMUSA-N,C23H30N2O4,398.2206,-,-,Compound_2388,Spectra_2388
2389,57476,CAS_RN: 57-47-6,Physostigmine,CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1",PIJVFDBKTWXHHD-HIFRSBDPSA-N,C15H21N3O2,275.1634,DTXSID3023471,DTXSID3023471,Compound_2389,Spectra_2389
2390,2212671,CAS_RN: 2212-67-1,Molinate,CCSC(=O)N1CCCCCC1,"InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3",DEDOPGXGGQYYMW-UHFFFAOYSA-N,C9H17NOS,187.1031,DTXSID6024206,DTXSID6024206,Compound_2390,Spectra_2390
2391,3648213,CAS_RN: 3648-21-3,Diheptyl phthalate,CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC,"InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3",JQCXWCOOWVGKMT-UHFFFAOYSA-N,C22H34O4,362.2457,DTXSID8040779,DTXSID8040779,Compound_2391,Spectra_2391
2392,25717800,CAS_RN: 25717-80-0,Molsidomine,CCOC(=O)/N=C\1/C=N(=NO1)N2CCOCC2,"InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3/b10-8-",XLFWDASMENKTKL-NTMALXAHSA-N,C9H14N4O4,242.1015,-,-,Compound_2392,Spectra_2392
2393,83919237,CAS_RN: 83919-23-7,Mometasone furoate,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C,"InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1",WOFMFGQZHJDGCX-ZULDAHANSA-N,C27H30Cl2O6,520.1419,DTXSID4023333,DTXSID4023333,Compound_2393,Spectra_2393
2394,315220,CAS_RN: 315-22-0,Monocrotaline,CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O,"InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1",QVCMHGGNRFRMAD-XFGHUUIASA-N,C16H23NO6,325.1525,DTXSID9020902,DTXSID9020902,Compound_2394,Spectra_2394
2395,6923224,CAS_RN: 6923-22-4,Monocrotophos,CC(=CC(=O)NC)OP(=O)(OC)OC,"InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+",KRTSDMXIXPKRQR-AATRIKPKSA-N,C7H14NO5P,223.0610,DTXSID9034816,DTXSID9034816,Compound_2395,Spectra_2395
2396,NULL,CAS_RN: NULL,MPBP,CCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2,"InChI=1S/C15H21NO/c1-3-14(16-10-4-5-11-16)15(17)13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3",NXNPGAAZKYDOPW-UHFFFAOYSA-N,C15H21NO,231.1623,-,-,Compound_2396,Spectra_2396
2397,5321482,CAS_RN: 5321-48-2,1-(3-Methylbenzyl)piperazine,CC1=CC(=CC=C1)CN2CCNCC2,"InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3",VTEOTZPEMDQENX-UHFFFAOYSA-N,C12H18N2,190.1470,DTXSID40201291,DTXSID40201291,Compound_2397,Spectra_2397
2398,14816183,CAS_RN: 14816-18-3,Phoxim,CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1,"InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+",ATROHALUCMTWTB-WYMLVPIESA-N,C12H15N2O3PS,298.0541,DTXSID8034324,DTXSID8034324,Compound_2398,Spectra_2398
2399,61507,CAS_RN: 61-50-7,"N,N-Dimethyltryptamine",CN(C)CCC1=CNC2=CC=CC=C21,"InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3",DMULVCHRPCFFGV-UHFFFAOYSA-N,C12H16N2,188.1313,DTXSID60110053,DTXSID60110053,Compound_2399,Spectra_2399
2400,13171216,CAS_RN: 13171-21-6,Phosphamidon,CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl,"InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3/b9-8-",RGCLLPNLLBQHPF-HJWRWDBZSA-N,C10H19ClNO5P,299.0689,-,-,Compound_2400,Spectra_2400
2401,42924538,CAS_RN: 42924-53-8,Nabumetone,CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OC,"InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3",BLXXJMDCKKHMKV-UHFFFAOYSA-N,C15H16O2,228.1150,DTXSID4045472,DTXSID4045472,Compound_2401,Spectra_2401
2402,732116,CAS_RN: 732-11-6,Phosmet,COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O,"InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3",LMNZTLDVJIUSHT-UHFFFAOYSA-N,C11H12NO4PS2,316.9945,DTXSID5024261,DTXSID5024261,Compound_2402,Spectra_2402
2403,42200339,CAS_RN: 42200-33-9,Nadolol,CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O,"InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1",VWPOSFSPZNDTMJ-UCWKZMIHSA-N,C17H27NO4,309.1940,DTXSID3023342,DTXSID3023342,Compound_2403,Spectra_2403
2404,2588047,CAS_RN: 2588-04-7,Phorate-sulfone,CCOP(=S)(OCC)SCS(=O)(=O)CC,"InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3",YVPSNUIHHFTTRL-UHFFFAOYSA-N,C7H17O4PS3,292.0027,DTXSID6042282,DTXSID6042282,Compound_2404,Spectra_2404
2405,298022,CAS_RN: 298-02-2,Phorate,CCOP(=S)(OCC)SCSCC,"InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3",BULVZWIRKLYCBC-UHFFFAOYSA-N,C7H17O2PS3,260.0128,DTXSID4032459,DTXSID4032459,Compound_2405,Spectra_2405
2406,509671,CAS_RN: 509-67-1,Pholcodine,CN1CCC23C4C1CC5=C2C(=C(C=C5)OCCN6CCOCC6)OC3C(C=C4)O,"InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1",GPFAJKDEDBRFOS-FKQDBXSBSA-N,C23H30N2O4,398.2206,DTXSID70198923,DTXSID70198923,Compound_2406,Spectra_2406
2407,92126,CAS_RN: 92-12-6,Phenyltoloxamine,CN(C)CCOC1=CC=CC=C1CC2=CC=CC=C2,"InChI=1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",IZRPKIZLIFYYKR-UHFFFAOYSA-N,C17H21NO,255.1623,DTXSID9023467,DTXSID9023467,Compound_2407,Spectra_2407
2408,31329574,CAS_RN: 31329-57-4,Nafronyl,CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32,"InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3",KBAFPSLPKGSANY-UHFFFAOYSA-N,C24H33NO3,383.2460,DTXSID3023344,DTXSID3023344,Compound_2408,Spectra_2408
2409,2597037,CAS_RN: 2597-03-7,Phenthoate,CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC,"InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3",XAMUDJHXFNRLCY-UHFFFAOYSA-N,C12H17O4PS2,320.0306,DTXSID6042280,DTXSID6042280,Compound_2409,Spectra_2409
2410,NULL,CAS_RN: NULL,Nalbuphine,C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O,"InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2",NETZHAKZCGBWSS-UHFFFAOYSA-N,C21H27NO4,357.1940,-,-,Compound_2410,Spectra_2410
2411,NULL,CAS_RN: NULL,Nalorphine,C=CCN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O,"InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2",UIQMVEYFGZJHCZ-UHFFFAOYSA-N,C19H21NO3,311.1521,-,-,Compound_2411,Spectra_2411
2412,360703,CAS_RN: 360-70-3,Nandrolone decanoate,CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C,"InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1",JKWKMORAXJQQSR-MOPIKTETSA-N,C28H44O3,428.3290,DTXSID7023352,DTXSID7023352,Compound_2412,Spectra_2412
2413,134496,CAS_RN: 134-49-6,Phenmetrazine,CC1C(OCCN1)C2=CC=CC=C2,"InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3",OOBHFESNSZDWIU-UHFFFAOYSA-N,C11H15NO,177.1154,DTXSID5023455,DTXSID5023455,Compound_2413,Spectra_2413
2414,57375630,CAS_RN: 57375-63-0,Phenisopham,CCN(C1=CC=CC=C1)C(=O)OC2=CC=CC(=C2)NC(=O)OC(C)C,"InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22)",PWEOEHNGYFXZLI-UHFFFAOYSA-N,C19H22N2O4,342.1580,DTXSID80205970,DTXSID80205970,Compound_2414,Spectra_2414
2415,NULL,CAS_RN: NULL,Naphyrone,CCCC(C(=O)C1=CC2=CC=CC=C2C=C1)N3CCCC3,"InChI=1S/C19H23NO/c1-2-7-18(20-12-5-6-13-20)19(21)17-11-10-15-8-3-4-9-16(15)14-17/h3-4,8-11,14,18H,2,5-7,12-13H2,1H3",DTNUPBSOODGRKW-UHFFFAOYSA-N,C19H23NO,281.1780,-,-,Compound_2415,Spectra_2415
2416,86215,CAS_RN: 86-21-5,Pheniramine,CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",IJHNSHDBIRRJRN-UHFFFAOYSA-N,C16H20N2,240.1626,DTXSID0023454,DTXSID0023454,Compound_2416,Spectra_2416
2417,634037,CAS_RN: 634-03-7,Phendimetrazine,CC1C(OCCN1C)C2=CC=CC=C2,"InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3",MFOCDFTXLCYLKU-UHFFFAOYSA-N,C12H17NO,191.1310,DTXSID1023447,DTXSID1023447,Compound_2417,Spectra_2417
2418,77101,CAS_RN: 77-10-1,Phencyclidine,C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3,"InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2",JTJMJGYZQZDUJJ-UHFFFAOYSA-N,C17H25N,243.1987,DTXSID6023446,DTXSID6023446,Compound_2418,Spectra_2418
2419,NULL,CAS_RN: NULL,N-Butylscopolamine,CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C,"InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1",YBCNXCRZPWQOBR-UHFFFAOYSA-N,C21H30NO4,360.2175,-,-,Compound_2419,Spectra_2419
2420,631072,CAS_RN: 631-07-2,Nirvanol,CCC1(C(=O)NC(=O)N1)C2=CC=CC=C2,"InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)",UDTWZFJEMMUFLC-UHFFFAOYSA-N,C11H12N2O2,204.0899,DTXSID80874185,DTXSID80874185,Compound_2420,Spectra_2420
2421,17466454,CAS_RN: 17466-45-4,Phalloidin,CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O,"InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)",KPKZJLCSROULON-UHFFFAOYSA-N,C35H48N8O11S,788.3163,DTXSID3037254,DTXSID3037254,Compound_2421,Spectra_2421
2422,58399,CAS_RN: 58-39-9,Perphenazine,C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO,"InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2",RGCVKNLCSQQDEP-UHFFFAOYSA-N,C21H26ClN3OS,403.1485,DTXSID1023441,DTXSID1023441,Compound_2422,Spectra_2422
2423,698963778,CAS_RN: 698963-77-8,Pentylone,CCCC(C(=O)C1=CC2=C(C=C1)OCO2)NC,"InChI=1S/C13H17NO3/c1-3-4-10(14-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3",DFMLULIEUUXXSA-UHFFFAOYSA-N,C13H17NO3,235.1208,-,-,Compound_2423,Spectra_2423
2424,22316558,CAS_RN: 22316-55-8,N-Desmethylclobazam,C1C(=O)NC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)",RRTVVRIFVKKTJK-UHFFFAOYSA-N,C15H11ClN2O2,286.0509,DTXSID40176859,DTXSID40176859,Compound_2424,Spectra_2424
2425,110956757,CAS_RN: 110956-75-7,Pentoxazone,CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C,"InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3",JZPKLLLUDLHCEL-UHFFFAOYSA-N,C17H17ClFNO4,353.0830,DTXSID3057933,DTXSID3057933,Compound_2425,Spectra_2425
2426,NULL,CAS_RN: NULL,N-Desmethylflunitrazepam,C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3F,"InChI=1S/C15H10FN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)",KNGIGRDYBQPXKQ-UHFFFAOYSA-N,C15H10FN3O3,299.0706,DTXSID30180268,DTXSID30180268,Compound_2426,Spectra_2426
2427,NULL,CAS_RN: NULL,Pentedrone,CCCC(C(=O)C1=CC=CC=C1)NC,"InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3",WLIWIUNEJRETFX-UHFFFAOYSA-N,C12H17NO,191.1310,-,-,Compound_2427,Spectra_2427
2428,NULL,CAS_RN: NULL,N-Desmethyltrimipramine,CC(CNC)CN1C2=CC=CC=C2CCC3=CC=CC=C31,"InChI=1S/C19H24N2/c1-15(13-20-2)14-21-18-9-5-3-7-16(18)11-12-17-8-4-6-10-19(17)21/h3-10,15,20H,11-14H2,1-2H3",FUEUKSCRQNPXKS-UHFFFAOYSA-N,C19H24N2,280.1939,-,-,Compound_2428,Spectra_2428
2429,2307688,CAS_RN: 2307-68-8,Pentanochlor,CCCC(C)C(=O)NC1=CC(=C(C=C1)C)Cl,"InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)",WGVWLKXZBUVUAM-UHFFFAOYSA-N,C13H18ClNO,239.1077,DTXSID3042265,DTXSID3042265,Compound_2429,Spectra_2429
2430,100334,CAS_RN: 100-33-4,Pentamidine,C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N,"InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)",XDRYMKDFEDOLFX-UHFFFAOYSA-N,C19H24N4O2,340.1899,DTXSID7023431,DTXSID7023431,Compound_2430,Spectra_2430
2431,35367318,CAS_RN: 35367-31-8,Penfluron,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)C(F)(F)F)F,"InChI=1S/C15H9F5N2O2/c16-10-2-1-3-11(17)12(10)13(23)22-14(24)21-9-6-4-8(5-7-9)15(18,19)20/h1-7H,(H2,21,22,23,24)",JTHMHWAHAKLCKT-UHFFFAOYSA-N,C15H9F5N2O2,344.0584,DTXSID8042262,DTXSID8042262,Compound_2431,Spectra_2431
2432,26864562,CAS_RN: 26864-56-2,Penfluridol,C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F,"InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2",MDLAAYDRRZXJIF-UHFFFAOYSA-N,C28H27ClF5NO,523.1701,DTXSID5049021,DTXSID5049021,Compound_2432,Spectra_2432
2433,40487421,CAS_RN: 40487-42-1,Pendimethalin,CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-],"InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3",CHIFOSRWCNZCFN-UHFFFAOYSA-N,C13H19N3O4,281.1376,DTXSID7024245,DTXSID7024245,Compound_2433,Spectra_2433
2434,NULL,CAS_RN: NULL,Penbutolol,CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O,"InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3",KQXKVJAGOJTNJS-UHFFFAOYSA-N,C18H29NO2,291.2198,-,-,Compound_2434,Spectra_2434
2435,83366669,CAS_RN: 83366-66-9,Nefazodone,CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl,"InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3",VRBKIVRKKCLPHA-UHFFFAOYSA-N,C25H32ClN5O2,469.2245,DTXSID2023357,DTXSID2023357,Compound_2435,Spectra_2435
2436,59994,CAS_RN: 59-99-4,Neostigmine,CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,"InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1",ALWKGYPQUAPLQC-UHFFFAOYSA-N,C12H19N2O2,223.1447,DTXSID1023360,DTXSID1023360,Compound_2436,Spectra_2436
2437,1114712,CAS_RN: 1114-71-2,Pebulate,CCCCN(CC)C(=O)SCCC,"InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3",SGEJQUSYQTVSIU-UHFFFAOYSA-N,C10H21NOS,203.1344,DTXSID8021199,DTXSID8021199,Compound_2437,Spectra_2437
2438,466079,CAS_RN: 466-07-9,Neriifolin,CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O,"InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1",VPUNMTHWNSJUOG-BAOINKAISA-N,C30H46O8,534.3193,DTXSID40881390,DTXSID40881390,Compound_2438,Spectra_2438
2439,38212338,CAS_RN: 38212-33-8,1-(4-Chlorophenyl)piperazine (p-CPP),C1CN(CCN1)C2=CC=C(C=C2)Cl,"InChI=1S/C10H13ClN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2",UNEIHNMKASENIG-UHFFFAOYSA-N,C10H13ClN2,196.0767,DTXSID90191592,DTXSID90191592,Compound_2439,Spectra_2439
2440,99200096,CAS_RN: 99200-09-6,Nebivolol,C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O,"InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2",KOHIRBRYDXPAMZ-UHFFFAOYSA-N,C22H25F2NO4,405.1752,DTXSID9040556,DTXSID9040556,Compound_2440,Spectra_2440
2441,32986564,CAS_RN: 32986-56-4,Tobramycin,C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N,"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1",NLVFBUXFDBBNBW-PBSUHMDJSA-N,C18H37N5O9,467.2591,DTXSID8023680,DTXSID8023680,Compound_2441,Spectra_2441
2442,NULL,CAS_RN: NULL,N-Ethylbuphedrone,CCC(C(=O)C1=CC=CC=C1)NCC,"InChI=1S/C12H17NO/c1-3-11(13-4-2)12(14)10-8-6-5-7-9-10/h5-9,11,13H,3-4H2,1-2H3",HEPVRDHGUWFXJS-UHFFFAOYSA-N,C12H17NO,191.1310,DTXSID30605441,DTXSID30605441,Compound_2442,Spectra_2442
2443,56391561,CAS_RN: 56391-56-1,Netilmicin,CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N,"InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1",CIDUJQMULVCIBT-MQDUPKMGSA-N,C21H41N5O7,475.3006,-,-,Compound_2443,Spectra_2443
2444,19387918,CAS_RN: 19387-91-8,Tinidazole,CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C,"InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3",HJLSLZFTEKNLFI-UHFFFAOYSA-N,C8H13N3O4S,247.0627,DTXSID4023676,DTXSID4023676,Compound_2444,Spectra_2444
2445,129618402,CAS_RN: 129618-40-2,Nevirapine,CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4,"InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)",NQDJXKOVJZTUJA-UHFFFAOYSA-N,C15H14N4O,266.1168,DTXSID7031797,DTXSID7031797,Compound_2445,Spectra_2445
2446,2955386,CAS_RN: 2955-38-6,Prazepam,C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4,"InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2",MWQCHHACWWAQLJ-UHFFFAOYSA-N,C19H17ClN2O,324.1029,DTXSID4021181,DTXSID4021181,Compound_2446,Spectra_2446
2447,84979,CAS_RN: 84-97-9,Perazine,CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42,"InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3",WEYVCQFUGFRXOM-UHFFFAOYSA-N,C20H25N3S,339.1769,DTXSID6048628,DTXSID6048628,Compound_2447,Spectra_2447
2448,66246886,CAS_RN: 66246-88-6,Penconazole,CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl,"InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3",WKBPZYKAUNRMKP-UHFFFAOYSA-N,C13H15Cl2N3,283.0643,DTXSID8042260,DTXSID8042260,Compound_2448,Spectra_2448
2449,55985325,CAS_RN: 55985-32-5,Nicardipine,CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC,"InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3",ZBBHBTPTTSWHBA-UHFFFAOYSA-N,C26H29N3O6,479.2056,DTXSID6023363,DTXSID6023363,Compound_2449,Spectra_2449
2450,61869087,CAS_RN: 61869-08-7,Paroxetine,C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1",AHOUBRCZNHFOSL-YOEHRIQHSA-N,C19H20FNO3,329.1427,DTXSID3023425,DTXSID3023425,Compound_2450,Spectra_2450
2451,311455,CAS_RN: 311-45-5,Paraoxon,CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],"InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",WYMSBXTXOHUIGT-UHFFFAOYSA-N,C10H14NO6P,275.0559,DTXSID6024046,DTXSID6024046,Compound_2451,Spectra_2451
2452,2139471,CAS_RN: 2139-47-1,Nifenazone,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3,"InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)",BRZANEXCSZCZCI-UHFFFAOYSA-N,C17H16N4O2,308.1273,DTXSID7045366,DTXSID7045366,Compound_2452,Spectra_2452
2453,4394007,CAS_RN: 4394-00-7,Niflumic acid,C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,"InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)",JZFPYUNJRRFVQU-UHFFFAOYSA-N,C13H9F3N2O2,282.0616,DTXSID1023368,DTXSID1023368,Compound_2453,Spectra_2453
2454,59267,CAS_RN: 59-26-7,Nikethamide,CCN(CC)C(=O)C1=CN=CC=C1,"InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3",NCYVXEGFNDZQCU-UHFFFAOYSA-N,C10H14N2O,178.1106,DTXSID9046524,DTXSID9046524,Compound_2454,Spectra_2454
2455,NULL,CAS_RN: NULL,Nimesulide reduced,CS(=O)(=O)NC1=C(C=C(C=C1)N)OC2=CC=CC=C2,"InChI=1S/C13H14N2O3S/c1-19(16,17)15-12-8-7-10(14)9-13(12)18-11-5-3-2-4-6-11/h2-9,15H,14H2,1H3",YOLBGXWXHOCLMI-UHFFFAOYSA-N,C13H14N2O3S,278.0725,DTXSID30444130,DTXSID30444130,Compound_2455,Spectra_2455
2456,66085594,CAS_RN: 66085-59-4,Nimodipine,CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC,"InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3",UIAGMCDKSXEBJQ-UHFFFAOYSA-N,C21H26N2O7,418.1740,DTXSID5023370,DTXSID5023370,Compound_2456,Spectra_2456
2457,4726141,CAS_RN: 4726-14-1,Nitralin,CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-],"InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3",UMKANAFDOQQUKE-UHFFFAOYSA-N,C13H19N3O6S,345.0995,DTXSID9042203,DTXSID9042203,Compound_2457,Spectra_2457
2458,NULL,CAS_RN: NULL,Oxyphenonium,CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O,"InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1",GFRUPHOKLBPHTQ-UHFFFAOYSA-N,C21H34NO3,348.2539,DTXSID8048571,DTXSID8048571,Compound_2458,Spectra_2458
2459,39562704,CAS_RN: 39562-70-4,Nitrendipine,CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C,"InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3",PVHUJELLJLJGLN-UHFFFAOYSA-N,C18H20N2O6,360.1321,DTXSID0023373,DTXSID0023373,Compound_2459,Spectra_2459
2460,42874033,CAS_RN: 42874-03-3,Oxyfluorfen,CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],"InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3",OQMBBFQZGJFLBU-UHFFFAOYSA-N,C15H11ClF3NO4,361.0329,DTXSID7024241,DTXSID7024241,Compound_2460,Spectra_2460
2461,76963412,CAS_RN: 76963-41-2,Nizatidine,CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C,"InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+",SGXXNSQHWDMGGP-IZZDOVSWSA-N,C12H21N5O2S2,331.1137,-,-,Compound_2461,Spectra_2461
2462,NULL,CAS_RN: NULL,N-Methylscopolamine,C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C,"InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1",LZCOQTDXKCNBEE-UHFFFAOYSA-N,C18H24NO4,318.1705,-,-,Compound_2462,Spectra_2462
2463,76426,CAS_RN: 76-42-6,Oxycodone,CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O,"InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1",BRUQQQPBMZOVGD-XFKAJCMBSA-N,C18H21NO4,315.1471,DTXSID5023407,DTXSID5023407,Compound_2463,Spectra_2463
2464,24526645,CAS_RN: 24526-64-5,Nomifensine,CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3,"InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3",XXPANQJNYNUNES-UHFFFAOYSA-N,C16H18N2,238.1470,DTXSID0023377,DTXSID0023377,Compound_2464,Spectra_2464
2465,5259881,CAS_RN: 5259-88-1,Oxycarboxin,CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2,"InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)",AMEKQAFGQBKLKX-UHFFFAOYSA-N,C12H13NO4S,267.0565,DTXSID8034792,DTXSID8034792,Compound_2465,Spectra_2465
2466,6452717,CAS_RN: 6452-71-7,Oxprenolol,CC(C)NCC(COC1=CC=CC=C1OCC=C)O,"InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3",CEMAWMOMDPGJMB-UHFFFAOYSA-N,C15H23NO3,265.1678,DTXSID1043835,DTXSID1043835,Compound_2466,Spectra_2466
2467,14698294,CAS_RN: 14698-29-4,Oxolinic acid,CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O,"InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)",KYGZCKSPAKDVKC-UHFFFAOYSA-N,C13H11NO5,261.0637,DTXSID1021089,DTXSID1021089,Compound_2467,Spectra_2467
2468,NULL,CAS_RN: NULL,Oxitropium,CC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C,"InChI=1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1",NVOYVOBDTVTBDX-UHFFFAOYSA-N,C19H26NO4,332.1862,-,-,Compound_2468,Spectra_2468
2469,153197149,CAS_RN: 153197-14-9,Oxaziclomefone,CC1=C(C(=O)N(CO1)C(C)(C)C2=CC(=CC(=C2)Cl)Cl)C3=CC=CC=C3,"InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3",FCOHEOSCARXMMS-UHFFFAOYSA-N,C20H19Cl2NO2,375.0793,DTXSID3057983,DTXSID3057983,Compound_2469,Spectra_2469
2470,60607343,CAS_RN: 60607-34-3,Oxatomide,C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C(C4=CC=CC=C4)C5=CC=CC=C5,"InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)",BAINIUMDFURPJM-UHFFFAOYSA-N,C27H30N4O,426.2420,DTXSID4045181,DTXSID4045181,Compound_2470,Spectra_2470
2471,NULL,CAS_RN: NULL,Nor-3-methylfentanyl,CCC(=O)N(C1CCNCC1C)C2=CC=CC=C2,"InChI=1S/C15H22N2O/c1-3-15(18)17(13-7-5-4-6-8-13)14-9-10-16-11-12(14)2/h4-8,12,14,16H,3,9-11H2,1-2H3",REORAZISQPSCHR-UHFFFAOYSA-N,C15H22N2O,246.1732,-,-,Compound_2471,Spectra_2471
2472,64280144,CAS_RN: 64280-14-4,Nor-9-carboxy-δ9-THC,CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C(=O)O)C(=C1)O,"InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)",YOVRGSHRZRJTLZ-UHFFFAOYSA-N,C21H28O4,344.1988,DTXSID8074788,DTXSID8074788,Compound_2472,Spectra_2472
2473,991424,CAS_RN: 991-42-4,Norbormide,C1=CC=C(C=C1)C(=C2C3C=C(C2C4C3C(=O)NC4=O)C(C5=CC=CC=C5)(C6=CC=CC=N6)O)C7=CC=CC=N7,"InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)",DNTHHIVFNQZZRD-UHFFFAOYSA-N,C33H25N3O3,511.1896,-,-,Compound_2473,Spectra_2473
2474,19666309,CAS_RN: 19666-30-9,Oxadiazon,CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl,"InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3",CHNUNORXWHYHNE-UHFFFAOYSA-N,C15H18Cl2N2O3,344.0694,DTXSID3024239,DTXSID3024239,Compound_2474,Spectra_2474
2475,78715238,CAS_RN: 78715-23-8,Norbuprenorphine,CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O,"InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1",YOYLLRBMGQRFTN-IOMBULRVSA-N,C25H35NO4,413.2566,DTXSID60891436,DTXSID60891436,Compound_2475,Spectra_2475
2476,74782233,CAS_RN: 74782-23-3,Oxabetrinil,C1COC(O1)CON=C(C#N)C2=CC=CC=C2,"InChI=1S/C12H12N2O3/c13-8-11(10-4-2-1-3-5-10)14-17-9-12-15-6-7-16-12/h1-5,12H,6-7,9H2/b14-11+",WFVUIONFJOAYPK-SDNWHVSQSA-N,C12H12N2O3,232.0848,-,-,Compound_2476,Spectra_2476
2477,1088115,CAS_RN: 1088-11-5,Nordiazepam,C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3,"InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)",AKPLHCDWDRPJGD-UHFFFAOYSA-N,C15H11ClN2O,270.0560,DTXSID2049000,DTXSID2049000,Compound_2477,Spectra_2477
2478,630604,CAS_RN: 630-60-4,Ouabain,CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O,"InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1",LPMXVESGRSUGHW-HBYQJFLCSA-N,C29H44O12,584.2833,DTXSID0043765,DTXSID0043765,Compound_2478,Spectra_2478
2479,NULL,CAS_RN: NULL,Norephedrine,CC(C(C1=CC=CC=C1)O)N,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3",DLNKOYKMWOXYQA-UHFFFAOYSA-N,C9H13NO,151.0997,-,-,Compound_2479,Spectra_2479
2480,83987,CAS_RN: 83-98-7,Orphenadrine,CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C,"InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3",QVYRGXJJSLMXQH-UHFFFAOYSA-N,C18H23NO,269.1780,DTXSID3023396,DTXSID3023396,Compound_2480,Spectra_2480
2481,6981186,CAS_RN: 6981-18-6,Ormetoprim,CC1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC,"InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)",KEEYRKYKLYARHO-UHFFFAOYSA-N,C14H18N4O2,274.1430,DTXSID1046689,DTXSID1046689,Compound_2481,Spectra_2481
2482,1886266,CAS_RN: 1886-26-6,Norfenfluramine,CC(CC1=CC(=CC=C1)C(F)(F)F)N,"InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3",MLBHFBKZUPLWBD-UHFFFAOYSA-N,C10H12F3N,203.0922,-,-,Compound_2482,Spectra_2482
2483,39512500,CAS_RN: 39512-50-0,1-(2-Chlorophenyl)piperazine (o-CPP),C1CN(CCN1)C2=CC=CC=C2Cl,"InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2",PWZDJIUQHUGFRJ-UHFFFAOYSA-N,C10H13ClN2,196.0767,DTXSID2057734,DTXSID2057734,Compound_2483,Spectra_2483
2484,315720,CAS_RN: 315-72-0,Opipramol,C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO,"InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2",YNZFUWZUGRBMHL-UHFFFAOYSA-N,C23H29N3O,363.2311,DTXSID3023394,DTXSID3023394,Compound_2484,Spectra_2484
2485,99614025,CAS_RN: 99614-02-5,Ondansetron,CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C,"InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3",FELGMEQIXOGIFQ-UHFFFAOYSA-N,C18H19N3O,293.1528,DTXSID8023393,DTXSID8023393,Compound_2485,Spectra_2485
2486,1609661,CAS_RN: 1609-66-1,Norfentanyl,CCC(=O)N(C1CCNCC1)C2=CC=CC=C2,"InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3",PMCBDBWCQQBSRJ-UHFFFAOYSA-N,C14H20N2O,232.1576,DTXSID2057657,DTXSID2057657,Compound_2486,Spectra_2486
2487,1113026,CAS_RN: 1113-02-6,Omethoate,CNC(=O)CSP(=O)(OC)OC,"InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)",PZXOQEXFMJCDPG-UHFFFAOYSA-N,C5H12NO4PS,213.0225,DTXSID4037580,DTXSID4037580,Compound_2487,Spectra_2487
2488,88546558,CAS_RN: 88546-55-8,Omeprazole sulphone,CC1=CN=C(C(=C1OC)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC,"InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",IXEQEYRTSRFZEO-UHFFFAOYSA-N,C17H19N3O4S,361.1096,DTXSID40237116,DTXSID40237116,Compound_2488,Spectra_2488
2489,465167,CAS_RN: 465-16-7,Oleandrin,CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O,"InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20?,21-,22?,23?,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1",JLPDBLFIVFSOCC-KRNKPDPWSA-N,C32H48O9,576.3298,-,-,Compound_2489,Spectra_2489
2490,78995149,CAS_RN: 78995-14-9,Ohmefentanyl,CCC(=O)N(C1CCN(CC1C)CC(C2=CC=CC=C2)O)C3=CC=CC=C3,"InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3",FRPRNNRJTCONEC-UHFFFAOYSA-N,C23H30N2O2,366.2307,-,-,Compound_2490,Spectra_2490
2491,93413628,CAS_RN: 93413-62-8,O-Desmethylvenlafaxine,CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O,"InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3",KYYIDSXMWOZKMP-UHFFFAOYSA-N,C16H25NO2,263.1885,DTXSID40869118,DTXSID40869118,Compound_2491,Spectra_2491
2492,27314132,CAS_RN: 27314-13-2,Norflurazon,CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl,"InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3",NVGOPFQZYCNLDU-UHFFFAOYSA-N,C12H9ClF3N3O,303.0386,DTXSID8024234,DTXSID8024234,Compound_2492,Spectra_2492
2493,192876021,CAS_RN: 192876-02-1,Norfluvoxamine,C1=CC(=CC=C1C(=NOCCN)CCCCO)C(F)(F)F,"InChI=1S/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2/b19-13+",GCSLDHTZSDNYEC-CPNJWEJPSA-N,C14H19F3N2O2,304.1399,DTXSID30172885,DTXSID30172885,Compound_2493,Spectra_2493
2494,63284719,CAS_RN: 63284-71-9,Nuarimol,C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl,"InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H",SAPGTCDSBGMXCD-UHFFFAOYSA-N,C17H12ClFN2O,314.0622,DTXSID2042220,DTXSID2042220,Compound_2494,Spectra_2494
2495,116714466,CAS_RN: 116714-46-6,Novaluron,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F,"InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)",NJPPVKZQTLUDBO-UHFFFAOYSA-N,C17H9ClF8N2O4,492.0123,DTXSID5034773,DTXSID5034773,Compound_2495,Spectra_2495
2496,77178,CAS_RN: 77-17-8,Normeperidine,CCOC(=O)C1(CCNCC1)C2=CC=CC=C2,"InChI=1S/C14H19NO2/c1-2-17-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3",QKHMFBKXTNQCTM-UHFFFAOYSA-N,C14H19NO2,233.1416,DTXSID50227806,DTXSID50227806,Compound_2496,Spectra_2496
2497,33522951,CAS_RN: 33522-95-1,Noroxymorphone,C1CC2(C3CC4=C5C2(CCN3)C(C1=O)OC5=C(C=C4)O)O,"InChI=1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/t11-,14+,15+,16-/m1/s1",HLMSIZPQBSYUNL-IPOQPSJVSA-N,C16H17NO4,287.1158,-,-,Compound_2497,Spectra_2497
2498,67018853,CAS_RN: 67018-85-3,Norverapamil,CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,"InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3",UPKQNCPKPOLASS-UHFFFAOYSA-N,C26H36N2O4,440.2675,DTXSID80873799,DTXSID80873799,Compound_2498,Spectra_2498
2499,1154092,CAS_RN: 1154-09-2,Northiaden,CNCCC=C1C2=CC=CC=C2CSC3=CC=CC=C31,"InChI=1S/C18H19NS/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-",FTELXJYVTOFJAI-YBEGLDIGSA-N,C18H19NS,281.1238,-,-,Compound_2499,Spectra_2499
2500,86873,CAS_RN: 86-87-3,1-Naphthyl acetic acid,C1=CC=C2C(=C1)C=CC=C2CC(=O)O,"InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)",PRPINYUDVPFIRX-UHFFFAOYSA-N,C12H10O2,186.0681,DTXSID8020915,DTXSID8020915,Compound_2500,Spectra_2500
2501,133675,CAS_RN: 133-67-5,Trichlormethiazide,C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl,"InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)",LMJSLTNSBFUCMU-UHFFFAOYSA-N,C8H8Cl3N3O4S2,378.9022,DTXSID7023699,DTXSID7023699,Compound_2501,Spectra_2501
2502,122883,CAS_RN: 122-88-3,4-Chlorophenoxyacetic acid,C1=CC(=CC=C1OCC(=O)O)Cl,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",SODPIMGUZLOIPE-UHFFFAOYSA-N,C8H7ClO3,186.0084,DTXSID9034282,DTXSID9034282,Compound_2502,Spectra_2502
2503,63547137,CAS_RN: 63547-13-7,Adrafinil,C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)NO,"InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)",CGNMLOKEMNBUAI-UHFFFAOYSA-N,C15H15NO3S,289.0773,DTXSID4046498,DTXSID4046498,Compound_2503,Spectra_2503
2504,174484414,CAS_RN: 174484-41-4,Tipranavir,CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4,"InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1",SUJUHGSWHZTSEU-FYBSXPHGSA-N,C31H33F3N2O5S,602.2062,DTXSID6048622,DTXSID6048622,Compound_2504,Spectra_2504
2505,51707552,CAS_RN: 51707-55-2,Thidiazuron,C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,"InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)",HFCYZXMHUIHAQI-UHFFFAOYSA-N,C9H8N4OS,220.0419,DTXSID0032651,DTXSID0032651,Compound_2505,Spectra_2505
2506,652379,CAS_RN: 652-37-9,Acefylline,CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O,"InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)",HCYFGRCYSCXKNQ-UHFFFAOYSA-N,C9H10N4O4,238.0702,DTXSID6057796,DTXSID6057796,Compound_2506,Spectra_2506
2507,22131799,CAS_RN: 22131-79-9,Alclofenac,C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl,"InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)",ARHWPKZXBHOEEE-UHFFFAOYSA-N,C11H11ClO3,226.0397,DTXSID4020038,DTXSID4020038,Compound_2507,Spectra_2507
2508,4151502,CAS_RN: 4151-50-2,Sulfluramide,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3",CCEKAJIANROZEO-UHFFFAOYSA-N,C10H6F17NO2S,526.9848,DTXSID1032646,DTXSID1032646,Compound_2508,Spectra_2508
2509,56073100,CAS_RN: 56073-10-0,Brodifacoum,C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br,"InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2",VEUZZDOCACZPRY-UHFFFAOYSA-N,C31H23BrO3,522.0831,DTXSID5032529,DTXSID5032529,Compound_2509,Spectra_2509
2510,55268752,CAS_RN: 55268-75-2,Cefuroxime,CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1",JFPVXVDWJQMJEE-IZRZKJBUSA-N,C16H16N4O8S,424.0689,-,-,Compound_2510,Spectra_2510
2511,53123889,CAS_RN: 53123-88-9,Sirolimus,CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC,"InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1",QFJCIRLUMZQUOT-HPLJOQBZSA-N,C51H79NO13,913.5551,DTXSID5023582,DTXSID5023582,Compound_2511,Spectra_2511
2512,76733,CAS_RN: 76-73-3,Secobarbital,CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C,"InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",KQPKPCNLIDLUMF-UHFFFAOYSA-N,C12H18N2O3,238.1317,DTXSID6044145,DTXSID6044145,Compound_2512,Spectra_2512
2513,20856579,CAS_RN: 20856-57-9,Chloraniformethan,C1=CC(=C(C=C1NC(C(Cl)(Cl)Cl)NC=O)Cl)Cl,"InChI=1S/C9H7Cl5N2O/c10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h1-4,8,16H,(H,15,17)",REEFSLKDEDEWAO-UHFFFAOYSA-N,C9H7Cl5N2O,333.9001,DTXSID1041764,DTXSID1041764,Compound_2513,Spectra_2513
2514,108805,CAS_RN: 108-80-5,Cyanuric acid,C1(=O)NC(=O)NC(=O)N1,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)",ZFSLODLOARCGLH-UHFFFAOYSA-N,C3H3N3O3,129.0174,DTXSID7024873,DTXSID7024873,Compound_2514,Spectra_2514
2515,500925,CAS_RN: 500-92-5,Proguanil,CC(C)N=C(N)N=C(N)NC1=CC=C(C=C1)Cl,"InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",SSOLNOMRVKKSON-UHFFFAOYSA-N,C11H16ClN5,253.1094,DTXSID3022794,DTXSID3022794,Compound_2515,Spectra_2515
2516,87865,CAS_RN: 87-86-5,Pentachlorophenol,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,IZUPBVBPLAPZRR-UHFFFAOYSA-N,C6HCl5O,263.8470,DTXSID7021106,DTXSID7021106,Compound_2516,Spectra_2516
2517,120978,CAS_RN: 120-97-8,Dichlorphenamide,C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N,"InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)",GJQPMPFPNINLKP-UHFFFAOYSA-N,C6H6Cl2N2O4S2,303.9146,DTXSID1022922,DTXSID1022922,Compound_2517,Spectra_2517
2518,385002,CAS_RN: 385-00-2,Difluorobenzoic acid,C1=CC(=C(C(=C1)F)C(=O)O)F,"InChI=1S/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)",ONOTYLMNTZNAQZ-UHFFFAOYSA-N,C7H4F2O2,158.0179,DTXSID7075391,DTXSID7075391,Compound_2518,Spectra_2518
2519,51803782,CAS_RN: 51803-78-2,Nimesulide,CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2,"InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3",HYWYRSMBCFDLJT-UHFFFAOYSA-N,C13H12N2O5S,308.0467,DTXSID3037250,DTXSID3037250,Compound_2519,Spectra_2519
2520,63612500,CAS_RN: 63612-50-0,Nilutamide,CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C,"InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)",XWXYUMMDTVBTOU-UHFFFAOYSA-N,C12H10F3N3O4,317.0623,DTXSID3034165,DTXSID3034165,Compound_2520,Spectra_2520
2521,555373,CAS_RN: 555-37-3,Neburon,CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,"InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)",CCGPUGMWYLICGL-UHFFFAOYSA-N,C12H16Cl2N2O,274.0640,DTXSID4042200,DTXSID4042200,Compound_2521,Spectra_2521
2522,159351696,CAS_RN: 159351-69-6,Everolimus,CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC,"InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35+,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1",HKVAMNSJSFKALM-JRCHKHJVSA-N,C53H83NO14,957.5814,-,-,Compound_2522,Spectra_2522
2523,139968493,CAS_RN: 139968-49-3,Metaflumizone,C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N,"InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)",MIFOMMKAVSCNKQ-UHFFFAOYSA-N,C24H16F6N4O2,506.1177,DTXSID6040373,DTXSID6040373,Compound_2523,Spectra_2523
2524,25718949,CAS_RN: 25718-94-9,Glycine,C(C(=O)O)N,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",DHMQDGOQFOQNFH-UHFFFAOYSA-N,C2H5NO2,75.0320,-,-,Compound_2524,Spectra_2524
2525,1071836,CAS_RN: 1071-83-6,Glyphosate,C(C(=O)O)NCP(=O)(O)O,"InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)",XDDAORKBJWWYJS-UHFFFAOYSA-N,C3H8NO5P,169.0140,DTXSID1024122,DTXSID1024122,Compound_2525,Spectra_2525
2526,79356084,CAS_RN: 79356-08-4,Maduramicin,CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)OC)OC)C)O)C)C)OC7CC(C(C(O7)C)OC)OC)(C)O)C,"InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+/m0/s1",RWVUEZAROXKXRT-VQLSFVLHSA-N,C47H80O17,916.5396,-,-,Compound_2526,Spectra_2526
2527,135091,CAS_RN: 135-09-1,Hydroflumethiazide,C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1,"InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)",DMDGGSIALPNSEE-UHFFFAOYSA-N,C8H8F3N3O4S2,330.9908,DTXSID3023132,DTXSID3023132,Compound_2527,Spectra_2527
2528,NULL,CAS_RN: NULL,Lisinopril,C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O,"InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1",RLAWWYSOJDYHDC-BZSNNMDCSA-N,C21H31N3O5,405.2264,DTXSID6040537,DTXSID6040537,Compound_2528,Spectra_2528
2529,121335,CAS_RN: 121-33-5,Vanillin,COC1=C(C=CC(=C1)C=O)O,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",MWOOGOJBHIARFG-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID0021969,DTXSID0021969,Compound_2529,Spectra_2529
2530,109524,CAS_RN: 109-52-4,Valeric acid,CCCCC(=O)O,"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",NQPDZGIKBAWPEJ-UHFFFAOYSA-N,C5H10O2,102.0681,DTXSID7021655,DTXSID7021655,Compound_2530,Spectra_2530
2531,66228,CAS_RN: 66-22-8,Uracil,C1=CNC(=O)NC1=O,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",ISAKRJDGNUQOIC-UHFFFAOYSA-N,C4H4N2O2,112.0273,DTXSID4021424,DTXSID4021424,Compound_2531,Spectra_2531
2532,53188071,CAS_RN: 53188-07-1,Trolox,CC1=C(C(=C2CCC(OC2=C1C)(C)C(=O)O)C)O,"InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)",GLEVLJDDWXEYCO-UHFFFAOYSA-N,C14H18O4,250.1205,DTXSID60866306,DTXSID60866306,Compound_2532,Spectra_2532
2533,114078,CAS_RN: 114-07-8,(-)-Erythromycin,CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",ULGZDMOVFRHVEP-RWJQBGPGSA-N,C37H67NO13,733.4612,DTXSID4022991,DTXSID4022991,Compound_2533,Spectra_2533
2534,2749113,CAS_RN: 2749-11-3,(S)-(+)-2-Amino-1-propanol,CC(CO)N,"InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1",BKMMTJMQCTUHRP-VKHMYHEASA-N,C3H9NO,75.0684,-,-,Compound_2534,Spectra_2534
2535,101469925,CAS_RN: 101469-92-5,(S)-(+)-N-Boc-3-pyrrolidinol,CC(C)(C)OC(=O)N1CCC(C1)O,"InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1",APCBTRDHCDOPNY-ZETCQYMHSA-N,C9H17NO3,187.1208,DTXSID00357541,DTXSID00357541,Compound_2535,Spectra_2535
2536,101008,CAS_RN: 101-00-8,Triisopropanolamine cyclic borate,B12OC(CN(CC(O1)C)CC(O2)C)C,"InChI=1S/C9H18BNO3/c1-7-4-11-5-8(2)13-10(12-7)14-9(3)6-11/h7-9H,4-6H2,1-3H3",IWKGJTDSJPLUCE-UHFFFAOYSA-N,C9H18BNO3,198.1416,-,-,Compound_2536,Spectra_2536
2537,678988186,CAS_RN: 678988-18-6,(S)-N-FMOC-4-fluorophenylglycine,C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(C4=CC=C(C=C4)F)C(=O)O,"InChI=1S/C23H18FNO4/c24-15-11-9-14(10-12-15)21(22(26)27)25-23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13H2,(H,25,28)(H,26,27)/t21-/m0/s1",UUEGPRZUDVECNF-NRFANRHFSA-N,C23H18FNO4,391.1220,-,-,Compound_2537,Spectra_2537
2538,NULL,CAS_RN: NULL,Triethyl 4-phosphonocrotonate,CCOC(=O)C=CCP(=O)(OCC)OCC,"InChI=1S/C10H19O5P/c1-4-13-10(11)8-7-9-16(12,14-5-2)15-6-3/h7-8H,4-6,9H2,1-3H3/b8-7+",LXLODBXSCRTXFG-BQYQJAHWSA-N,C10H19O5P,250.0970,-,-,Compound_2538,Spectra_2538
2539,1577180,CAS_RN: 1577-18-0,trans-3-Hexenoic acid,CCC=CCC(=O)O,"InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+",XXHDAWYDNSXJQM-ONEGZZNKSA-N,C6H10O2,114.0681,DTXSID10883700,DTXSID10883700,Compound_2539,Spectra_2539
2540,4238715,CAS_RN: 4238-71-5,1-Benzylimidazole,C1=CC=C(C=C1)CN2C=CN=C2,"InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2",KKKDZZRICRFGSD-UHFFFAOYSA-N,C10H10N2,158.0844,DTXSID60195183,DTXSID60195183,Compound_2540,Spectra_2540
2541,5691098,CAS_RN: 5691-09-8,trans-2-Aminomethyl-1-cyclohexanol,C1CCC(C(C1)CN)O,"InChI=1S/C7H15NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-5,8H2/t6-,7+/m0/s1",JGKFBZBVCAWDFD-NKWVEPMBSA-N,C7H15NO,129.1154,-,-,Compound_2541,Spectra_2541
2542,NULL,CAS_RN: NULL,"1-(3,3'-Dimethyl-2,2'-bithiophen-5-yl)-propanone",CCC(=O)C1=CC(=C(S1)C2=C(C=CS2)C)C,"InChI=1S/C13H14OS2/c1-4-10(14)11-7-9(3)13(16-11)12-8(2)5-6-15-12/h5-7H,4H2,1-3H3",BLEJVUCHSCHCED-UHFFFAOYSA-N,C13H14OS2,250.0486,-,-,Compound_2542,Spectra_2542
2543,3588178,CAS_RN: 3588-17-8,"trans,trans-Muconic acid",C(=CC(=O)O)C=CC(=O)O,"InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+",TXXHDPDFNKHHGW-ZPUQHVIOSA-N,C6H6O4,142.0266,DTXSID9052848,DTXSID9052848,Compound_2543,Spectra_2543
2544,100721,CAS_RN: 100-72-1,Tetrahydropyran-2-methanol,C1CCOC(C1)CO,"InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2",ROTONRWJLXYJBD-UHFFFAOYSA-N,C6H12O2,116.0837,-,-,Compound_2544,Spectra_2544
2545,4421094,CAS_RN: 4421-09-4,Piperonylonitrile,C1OC2=C(O1)C=C(C=C2)C#N,"InChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2",PKRWWZCDLJSJIF-UHFFFAOYSA-N,C8H5NO2,147.0320,DTXSID80196071,DTXSID80196071,Compound_2545,Spectra_2545
2546,108736,CAS_RN: 108-73-6,Phloroglucinol,C1=C(C=C(C=C1O)O)O,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",QCDYQQDYXPDABM-UHFFFAOYSA-N,C6H6O3,126.0317,DTXSID9048354,DTXSID9048354,Compound_2546,Spectra_2546
2547,2997015,CAS_RN: 2997-01-5,"1,10-Diamino-4,7-dioxadecane",C(CN)COCCOCCCN,InChI=1S/C8H20N2O2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-10H2,POTQBGGWSWSMCX-UHFFFAOYSA-N,C8H20N2O2,176.1525,DTXSID0062761,DTXSID0062761,Compound_2547,Spectra_2547
2548,4064066,CAS_RN: 4064-06-6,"1,2:3,4-di-O-Isopropylidene-D-galactopyranose",CC1(OC2C(OC3C(C2O1)OC(O3)(C)C)CO)C,"InChI=1S/C12H20O6/c1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h6-10,13H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1",POORJMIIHXHXAV-SOYHJAILSA-N,C12H20O6,260.1260,-,-,Compound_2548,Spectra_2548
2549,5154029,CAS_RN: 5154-02-9,"1,5-Isoquinolinediol",C1=CC2=C(C=CNC2=O)C(=C1)O,"InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)",LFUJIPVWTMGYDG-UHFFFAOYSA-N,C9H7NO2,161.0477,DTXSID60199505,DTXSID60199505,Compound_2549,Spectra_2549
2550,92999934,CAS_RN: 92999-93-4,10-Deacetylbaccatin III,CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O,"InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3",YWLXLRUDGLRYDR-UHFFFAOYSA-N,C29H36O10,544.2308,-,-,Compound_2550,Spectra_2550
2551,506138,CAS_RN: 506-13-8,16-Hydroxyhexadecanoic acid,C(CCCCCCCC(=O)O)CCCCCCCO,"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",UGAGPNKCDRTDHP-UHFFFAOYSA-N,C16H32O3,272.2351,DTXSID6060133,DTXSID6060133,Compound_2551,Spectra_2551
2552,2378021,CAS_RN: 2378-02-1,Perfluoro-tert-butyl alcohol,C(C(F)(F)F)(C(F)(F)F)(C(F)(F)F)O,"InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H",XZNOAVNRSFURIR-UHFFFAOYSA-N,C4HF9O,235.9884,DTXSID5073292,DTXSID5073292,Compound_2552,Spectra_2552
2553,10019951,CAS_RN: 10019-95-1,N-Tosylpyrrolidone,CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2=O,"InChI=1S/C11H13NO3S/c1-9-4-6-10(7-5-9)16(14,15)12-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3",AAXCXJDQWSSCHL-UHFFFAOYSA-N,C11H13NO3S,239.0616,DTXSID30340264,DTXSID30340264,Compound_2553,Spectra_2553
2554,13595738,CAS_RN: 13595-73-8,1-Hexanesulfonic acid,CCCCCCS(=O)(=O)O,"InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)",FYAQQULBLMNGAH-UHFFFAOYSA-N,C6H14O3S,166.0664,DTXSID20275556,DTXSID20275556,Compound_2554,Spectra_2554
2555,244633,CAS_RN: 244-63-3,Norharman,C1=CC=C2C(=C1)C3=C(N2)C=NC=C3,"InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H",AIFRHYZBTHREPW-UHFFFAOYSA-N,C11H8N2,168.0687,DTXSID2021070,DTXSID2021070,Compound_2555,Spectra_2555
2556,NULL,CAS_RN: NULL,Nonyltrimethylammonium,CCCCCCCCC[N+](C)(C)C,"InChI=1S/C12H28N/c1-5-6-7-8-9-10-11-12-13(2,3)4/h5-12H2,1-4H3/q+1",ZVFDPYZBJGKPII-UHFFFAOYSA-N,C12H28N,186.2222,-,-,Compound_2556,Spectra_2556
2557,498953,CAS_RN: 498-95-3,Nipecotic acid,C1CC(CNC1)C(=O)O,"InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)",XJLSEXAGTJCILF-UHFFFAOYSA-N,C6H11NO2,129.0790,-,-,Compound_2557,Spectra_2557
2558,5436011,CAS_RN: 5436-01-1,"1-Methyl-3,6-(1H,2H)-pyridazinedione",CN1C(=O)C=CC(=O)N1,"InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8)",UAECOHJYXUJDOF-UHFFFAOYSA-N,C5H6N2O2,126.0429,DTXSID20202741,DTXSID20202741,Compound_2558,Spectra_2558
2559,1594587,CAS_RN: 1594-58-7,3-Pyridylamidoxime,C1=CC(=CN=C1)C(=NO)N,"InChI=1S/C6H7N3O/c7-6(9-10)5-2-1-3-8-4-5/h1-4,10H,(H2,7,9)",AQBMQGDKWIPBRF-UHFFFAOYSA-N,C6H7N3O,137.0589,-,-,Compound_2559,Spectra_2559
2560,1811310,CAS_RN: 1811-31-0,N-Acetyl-D-galactosamine,CC(=O)NC1C(C(C(OC1O)CO)O)O,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1",OVRNDRQMDRJTHS-KEWYIRBNSA-N,C8H15NO6,221.0899,-,-,Compound_2560,Spectra_2560
2561,6282026,CAS_RN: 6282-02-6,N-(Hydroxymethyl)benzamide,C1=CC=C(C=C1)C(=O)NCO,"InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)",UOUBPDZUBVJZOQ-UHFFFAOYSA-N,C8H9NO2,151.0633,DTXSID80211930,DTXSID80211930,Compound_2561,Spectra_2561
2562,90153,CAS_RN: 90-15-3,1-Naphthol,C1=CC=C2C(=C1)C=CC=C2O,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",KJCVRFUGPWSIIH-UHFFFAOYSA-N,C10H8O,144.0575,-,-,Compound_2562,Spectra_2562
2563,1021256,CAS_RN: 1021-25-6,"1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one",C1CNCCC12C(=O)NCN2C3=CC=CC=C3,"InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)",HTQWGIHCFPWKAS-UHFFFAOYSA-N,C13H17N3O,231.1372,-,-,Compound_2563,Spectra_2563
2564,4518109,CAS_RN: 4518-10-9,Methyl-3-aminobenzoate,COC(=O)C1=CC(=CC=C1)N,"InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3",VZDNXXPBYLGWOS-UHFFFAOYSA-N,C8H9NO2,151.0633,-,-,Compound_2564,Spectra_2564
2565,2459076,CAS_RN: 2459-07-6,Methyl picolinate,COC(=O)C1=CC=CC=N1,"InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3",NMMIHXMBOZYNET-UHFFFAOYSA-N,C7H7NO2,137.0477,-,-,Compound_2565,Spectra_2565
2566,1007325,CAS_RN: 1007-32-5,1-Phenyl-2-butanone,CCC(=O)CC1=CC=CC=C1,"InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3",GKDLTXYXODKDEA-UHFFFAOYSA-N,C10H12O,148.0888,-,-,Compound_2566,Spectra_2566
2567,20980227,CAS_RN: 20980-22-7,2-(1-Piperazinyl)pyrimidine,C1CN(CCN1)C2=NC=CC=N2,"InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2",MRBFGEHILMYPTF-UHFFFAOYSA-N,C8H12N4,164.1062,-,-,Compound_2567,Spectra_2567
2568,4386394,CAS_RN: 4386-39-4,Methylacetylsalicylic acid,CC1=CC=CC(=C1OC(=O)C)C(=O)O,"InChI=1S/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)",XRBMKGUDDJPAMH-UHFFFAOYSA-N,C10H10O4,194.0579,-,-,Compound_2568,Spectra_2568
2569,13532188,CAS_RN: 13532-18-8,Methyl 3-(methylthio)propionate,COC(=O)CCSC,"InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3",DMMJVMYCBULSIS-UHFFFAOYSA-N,C5H10O2S,134.0402,-,-,Compound_2569,Spectra_2569
2570,72184,CAS_RN: 72-18-4,L-Valine,CC(C)C(C(=O)O)N,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",KZSNJWFQEVHDMF-BYPYZUCNSA-N,C5H11NO2,117.0790,-,-,Compound_2570,Spectra_2570
2571,1005283,CAS_RN: 1005-28-3,2-(Dimethylamino)thiazole-5-carboxaldehyde,CN(C)C1=NC=C(S1)C=O,"InChI=1S/C6H8N2OS/c1-8(2)6-7-3-5(4-9)10-6/h3-4H,1-2H3",ZOPJEHPVWLTDJW-UHFFFAOYSA-N,C6H8N2OS,156.0357,-,-,Compound_2571,Spectra_2571
2572,3406039,CAS_RN: 3406-03-9,2-(Phenylsulfonyl)acetophenone,C1=CC=C(C=C1)C(=O)CS(=O)(=O)C2=CC=CC=C2,"InChI=1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2",DREVPGKOIZVPQV-UHFFFAOYSA-N,C14H12O3S,260.0507,DTXSID6021793,DTXSID6021793,Compound_2572,Spectra_2572
2573,488459,CAS_RN: 488-45-9,L-Iditol,C(C(C(C(C(CO)O)O)O)O)O,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1",FBPFZTCFMRRESA-UNTFVMJOSA-N,C6H14O6,182.0790,DTXSID1025809,DTXSID1025809,Compound_2573,Spectra_2573
2574,3048019,CAS_RN: 3048-01-9,2-(Trifluoromethyl)benzylamine,C1=CC=C(C(=C1)CN)C(F)(F)F,"InChI=1S/C8H8F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H,5,12H2",ZSKQIFWUTUZAGF-UHFFFAOYSA-N,C8H8F3N,175.0609,DTXSID0020446,DTXSID0020446,Compound_2574,Spectra_2574
2575,NULL,CAS_RN: NULL,"2,2-Dimethyl-3-hydroxy-3-(p-tolyl)propionic acid",CC1=CC=C(C=C1)C(C(C)(C)C(=O)O)O,"InChI=1S/C12H16O3/c1-8-4-6-9(7-5-8)10(13)12(2,3)11(14)15/h4-7,10,13H,1-3H3,(H,14,15)",AQHNAIWQBJLNNS-UHFFFAOYSA-N,C12H16O3,208.1099,DTXSID00144635,DTXSID00144635,Compound_2575,Spectra_2575
2576,1004360,CAS_RN: 1004-36-0,"2,6-Dimethyl-γ-pyrone",CC1=CC(=O)C=C(O1)C,"InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3",VSYFZULSKMFUJJ-UHFFFAOYSA-N,C7H8O2,124.0524,DTXSID7063506,DTXSID7063506,Compound_2576,Spectra_2576
2577,2432113,CAS_RN: 2432-11-3,"2,6-Diphenylphenol",C1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=CC=C3)O,"InChI=1S/C18H14O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h1-13,19H",ATGFTMUSEPZNJD-UHFFFAOYSA-N,C18H14O,246.1045,-,-,Compound_2577,Spectra_2577
2578,499832,CAS_RN: 499-83-2,"2,6-Pyridinecarboxylic acid",C1=CC(=NC(=C1)C(=O)O)C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",WJJMNDUMQPNECX-UHFFFAOYSA-N,C7H5NO4,167.0219,-,-,Compound_2578,Spectra_2578
2579,5715026,CAS_RN: 5715-02-6,2-Acetoxybenzonitrile,CC(=O)OC1=CC=CC=C1C#N,"InChI=1S/C9H7NO2/c1-7(11)12-9-5-3-2-4-8(9)6-10/h2-5H,1H3",XXLKCUTUGWSJJO-UHFFFAOYSA-N,C9H7NO2,161.0477,-,-,Compound_2579,Spectra_2579
2580,5600215,CAS_RN: 5600-21-5,2-Amino-4-chloro-6-methylpyrimidine,CC1=CC(=NC(=N1)N)Cl,"InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)",NPTGVVKPLWFPPX-UHFFFAOYSA-N,C5H6ClN3,143.0250,-,-,Compound_2580,Spectra_2580
2581,10310211,CAS_RN: 10310-21-1,2-Amino-6-chloropurine,C1=NC2=C(N1)C(=NC(=N2)N)Cl,"InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)",RYYIULNRIVUMTQ-UHFFFAOYSA-N,C5H4ClN5,169.0155,-,-,Compound_2581,Spectra_2581
2582,79334,CAS_RN: 79-33-4,L-(+)-Lactic acid,CC(C(=O)O)O,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",JVTAAEKCZFNVCJ-REOHCLBHSA-N,C3H6O3,90.0317,-,-,Compound_2582,Spectra_2582
2583,1198476,CAS_RN: 1198-47-6,2-Amino-6-methylmercaptopurine,CSC1=NC(=NC2=C1NC=N2)N,"InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)",YEGKYFQLKYGHAR-UHFFFAOYSA-N,C6H7N5S,181.0422,-,-,Compound_2583,Spectra_2583
2584,3182954,CAS_RN: 3182-95-4,L(-)-2-Amino-3-phenyl-1-propanol,C1=CC=C(C=C1)CC(CO)N,"InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1",STVVMTBJNDTZBF-VIFPVBQESA-N,C9H13NO,151.0997,-,-,Compound_2584,Spectra_2584
2585,120503,CAS_RN: 120-50-3,Isobutyl benzoate,CC(C)COC(=O)C1=CC=CC=C1,"InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3",KYZHGEFMXZOSJN-UHFFFAOYSA-N,C11H14O2,178.0994,DTXSID4062432,DTXSID4062432,Compound_2585,Spectra_2585
2586,480400,CAS_RN: 480-40-0,Chrysin,C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,"InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H",RTIXKCRFFJGDFG-UHFFFAOYSA-N,C15H10O4,254.0579,DTXSID60143462,DTXSID60143462,Compound_2586,Spectra_2586
2587,27473627,CAS_RN: 27473-62-7,2-Aminoindan-2-carboxylic acid,C1C2=CC=CC=C2CC1(C(=O)O)N,"InChI=1S/C10H11NO2/c11-10(9(12)13)5-7-3-1-2-4-8(7)6-10/h1-4H,5-6,11H2,(H,12,13)",UHQFXIWMAQOCAN-UHFFFAOYSA-N,C10H11NO2,177.0790,-,-,Compound_2587,Spectra_2587
2588,1006413,CAS_RN: 1006-41-3,2-Bromo-4-fluorobenzoic acid,C1=CC(=C(C=C1F)Br)C(=O)O,"InChI=1S/C7H4BrFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)",RRKPMLZRLKTDQV-UHFFFAOYSA-N,C7H4BrFO2,217.9379,DTXSID40195964,DTXSID40195964,Compound_2588,Spectra_2588
2589,7206760,CAS_RN: 7206-76-0,2-Ethyl-2-phenylmalonamide,CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N,"InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)",JFZHPFOXAAIUMB-UHFFFAOYSA-N,C11H14N2O2,206.1055,DTXSID0047402,DTXSID0047402,Compound_2589,Spectra_2589
2590,5814051,CAS_RN: 5814-05-1,2-Chlorobenzhydrazide,C1=CC=C(C(=C1)C(=O)NN)Cl,"InChI=1S/C7H7ClN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)",KPPNLSKVTKSSTG-UHFFFAOYSA-N,C7H7ClN2O,170.0247,DTXSID40883233,DTXSID40883233,Compound_2590,Spectra_2590
2591,5162038,CAS_RN: 5162-03-8,2-Chlorobenzophenone,C1=CC=C(C=C1)C(=O)C2=CC=CC=C2Cl,InChI=1S/C13H9ClO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H,VMHYWKBKHMYRNF-UHFFFAOYSA-N,C13H9ClO,216.0342,DTXSID80511361,DTXSID80511361,Compound_2591,Spectra_2591
2592,NULL,CAS_RN: NULL,Cetrimonium,CCCCCCCCCCCCCCCC[N+](C)(C)C,"InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1",RLGQACBPNDBWTB-UHFFFAOYSA-N,C19H42N,284.3317,DTXSID20187660,DTXSID20187660,Compound_2592,Spectra_2592
2593,100550,CAS_RN: 100-55-0,Nicotinyl alcohol,C1=CC(=CN=C1)CO,"InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2",MVQVNTPHUGQQHK-UHFFFAOYSA-N,C6H7NO,109.0528,-,-,Compound_2593,Spectra_2593
2594,167015114,CAS_RN: 167015-11-4,FMOC-S-trityl-L-cysteine,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCC(C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46,"InChI=1S/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1",KLBPUVPNPAJWHZ-UMSFTDKQSA-N,C37H31NO4S,585.1974,DTXSID30184549,DTXSID30184549,Compound_2594,Spectra_2594
2595,35661393,CAS_RN: 35661-39-3,FMOC-L-α-alanine,CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13,"InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1",QWXZOFZKSQXPDC-NSHDSACASA-N,C18H17NO4,311.1158,-,-,Compound_2595,Spectra_2595
2596,10135383,CAS_RN: 10135-38-3,"3,3,5,5-Tetramethylpyrroline-N-oxide",CC1(CC([N+](=C1)[O-])(C)C)C,"InChI=1S/C8H15NO/c1-7(2)5-8(3,4)9(10)6-7/h6H,5H2,1-4H3",GUQARRULARNYQZ-UHFFFAOYSA-N,C8H15NO,141.1154,-,-,Compound_2596,Spectra_2596
2597,619045,CAS_RN: 619-04-5,"3,4-Dimethylbenzoic acid",CC1=C(C=C(C=C1)C(=O)O)C,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)",OPVAJFQBSDUNQA-UHFFFAOYSA-N,C9H10O2,150.0681,-,-,Compound_2597,Spectra_2597
2598,100491290,CAS_RN: 100491-29-0,"Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate",CCOC(=O)C1=CN(C2=NC(=C(C=C2C1=O)F)Cl)C3=C(C=C(C=C3)F)F,"InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3",JLSXYCZRMYCIMY-UHFFFAOYSA-N,C17H10ClF3N2O3,382.0332,DTXSID6074415,DTXSID6074415,Compound_2598,Spectra_2598
2599,124061,CAS_RN: 124-06-1,Ethyl myristate,CCCCCCCCCCCCCC(=O)OCC,"InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3",MMKRHZKQPFCLLS-UHFFFAOYSA-N,C16H32O2,256.2402,-,-,Compound_2599,Spectra_2599
2600,10272078,CAS_RN: 10272-07-8,"3,5-Dimethoxyaniline",COC1=CC(=CC(=C1)N)OC,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",WNRGWPVJGDABME-UHFFFAOYSA-N,C8H11NO2,153.0790,DTXSID7022043,DTXSID7022043,Compound_2600,Spectra_2600
2601,4149068,CAS_RN: 4149-06-8,3-Amino-1-phenyl-2-pyrazolin-5-one,C1C(=NN(C1=O)C2=CC=CC=C2)N,"InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)",LPOVZHYARSAVIZ-UHFFFAOYSA-N,C9H9N3O,175.0746,DTXSID40205779,DTXSID40205779,Compound_2601,Spectra_2601
2602,2832102,CAS_RN: 2832-10-2,Ethyl 4-acetyl-5-oxohexanoate,CCOC(=O)CCC(C(=O)C)C(=O)C,"InChI=1S/C10H16O4/c1-4-14-10(13)6-5-9(7(2)11)8(3)12/h9H,4-6H2,1-3H3",YRSGDLIATOURQO-UHFFFAOYSA-N,C10H16O4,200.1049,DTXSID5022229,DTXSID5022229,Compound_2602,Spectra_2602
2603,50215,CAS_RN: 50-21-5,DL-Lactic Acid,CC(C(=O)O)O,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",JVTAAEKCZFNVCJ-UHFFFAOYSA-N,C3H6O3,90.0317,DTXSID9074432,DTXSID9074432,Compound_2603,Spectra_2603
2604,1927259,CAS_RN: 1927-25-9,DL-Homoserine,C(CO)C(C(=O)O)N,"InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)",UKAUYVFTDYCKQA-UHFFFAOYSA-N,C4H9NO3,119.0582,DTXSID6034689,DTXSID6034689,Compound_2604,Spectra_2604
2605,7021092,CAS_RN: 7021-09-2,DL-α-Methoxyphenylacetic acid,COC(C1=CC=CC=C1)C(=O)O,"InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)",DIWVBIXQCNRCFE-UHFFFAOYSA-N,C9H10O3,166.0630,DTXSID60152594,DTXSID60152594,Compound_2605,Spectra_2605
2606,1569604,CAS_RN: 1569-60-4,Sulcatol,CC(CCC=C(C)C)O,"InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3",OHEFFKYYKJVVOX-UHFFFAOYSA-N,C8H16O,128.1201,-,-,Compound_2606,Spectra_2606
2607,13205486,CAS_RN: 13205-48-6,4-(Methylthio)benzoic acid,CSC1=CC=C(C=C1)C(=O)O,"InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",KWHCPERWLHBLOT-UHFFFAOYSA-N,C8H8O2S,168.0245,DTXSID6047074,DTXSID6047074,Compound_2607,Spectra_2607
2608,1005396,CAS_RN: 1005-39-6,"4,6-Diamino-2-methylmercaptopyrimidine",CSC1=NC(=CC(=N1)N)N,"InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)",AHAIUNAIAHSWPG-UHFFFAOYSA-N,C5H8N4S,156.0470,DTXSID1022396,DTXSID1022396,Compound_2608,Spectra_2608
2609,34798806,CAS_RN: 34798-80-6,4-Acetyl-4-phenylpiperidine,CC(=O)C1(CCNCC1)C2=CC=CC=C2,"InChI=1S/C13H17NO/c1-11(15)13(7-9-14-10-8-13)12-5-3-2-4-6-12/h2-6,14H,7-10H2,1H3",RKHWHRHOEKYEJW-UHFFFAOYSA-N,C13H17NO,203.1310,DTXSID00290762,DTXSID00290762,Compound_2609,Spectra_2609
2610,405505,CAS_RN: 405-50-5,4-Fluorophenylacetic acid,C1=CC(=CC=C1CC(=O)O)F,"InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",MGKPFALCNDRSQD-UHFFFAOYSA-N,C8H7FO2,154.0430,-,-,Compound_2610,Spectra_2610
2611,56042,CAS_RN: 56-04-2,6-Methyl-2-thiouracil,CC1=CC(=O)NC(=S)N1,"InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",HWGBHCRJGXAGEU-UHFFFAOYSA-N,C5H6N2OS,142.0201,DTXSID3025885,DTXSID3025885,Compound_2611,Spectra_2611
2612,101928,CAS_RN: 101-92-8,4'-Chloroacetoacetanilide,CC(=O)CC(=O)NC1=CC=C(C=C1)Cl,"InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)",JMRJWEJJUKUBEA-UHFFFAOYSA-N,C10H10ClNO2,211.0400,DTXSID40206882,DTXSID40206882,Compound_2612,Spectra_2612
2613,28052848,CAS_RN: 28052-84-8,DL-5-Methoxytryptophan,COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N,"InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)",KVNPSKDDJARYKK-UHFFFAOYSA-N,C12H14N2O3,234.1004,DTXSID6063721,DTXSID6063721,Compound_2613,Spectra_2613
2614,355004670,CAS_RN: 355004-67-0,4-Methoxy-3-pyridineboronic acid,B(C1=C(C=CN=C1)OC)(O)O,"InChI=1S/C6H8BNO3/c1-11-6-2-3-8-4-5(6)7(9)10/h2-4,9-10H,1H3",YUTPAZKVEOJQCY-UHFFFAOYSA-N,C6H8BNO3,152.0634,DTXSID3047978,DTXSID3047978,Compound_2614,Spectra_2614
2615,137008,CAS_RN: 137-00-8,4-Methyl-5-thiazoleethanol,CC1=C(SC=N1)CCO,"InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3",BKAWJIRCKVUVED-UHFFFAOYSA-N,C6H9NOS,143.0405,DTXSID6023367,DTXSID6023367,Compound_2615,Spectra_2615
2616,51650,CAS_RN: 51-65-0,DL-4-Fluorophenylalanine,C1=CC(=CC=C1CC(C(=O)O)N)F,"InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)",XWHHYOYVRVGJJY-UHFFFAOYSA-N,C9H10FNO2,183.0696,DTXSID70145699,DTXSID70145699,Compound_2616,Spectra_2616
2617,4653081,CAS_RN: 4653-08-1,4-Oxo-4-(2-thienyl)-butanoic acid,C1=CSC(=C1)C(=O)CCC(=O)O,"InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)",ULJMYWHLMLRYSO-UHFFFAOYSA-N,C8H8O3S,184.0194,-,-,Compound_2617,Spectra_2617
2618,6290057,CAS_RN: 6290-05-7,Diethyl iminodiacetate,CCOC(=O)CNCC(=O)OCC,"InChI=1S/C8H15NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h9H,3-6H2,1-2H3",LJDNMOCAQVXVKY-UHFFFAOYSA-N,C8H15NO4,189.1001,DTXSID10143871,DTXSID10143871,Compound_2618,Spectra_2618
2619,1016053,CAS_RN: 1016-05-3,Dibenzothiophene sulfone,C1=CC=C2C(=C1)C3=CC=CC=C3S2(=O)=O,InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H,IKJFYINYNJYDTA-UHFFFAOYSA-N,C12H8O2S,216.0245,DTXSID5060693,DTXSID5060693,Compound_2619,Spectra_2619
2620,2438053,CAS_RN: 2438-05-3,4-Propylbenzoic acid,CCCC1=CC=C(C=C1)C(=O)O,"InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)",ATZHGRNFEFVDDJ-UHFFFAOYSA-N,C10H12O2,164.0837,DTXSID30361479,DTXSID30361479,Compound_2620,Spectra_2620
2621,3458284,CAS_RN: 3458-28-4,D-(+)-Mannose,C(C1C(C(C(C(O1)O)O)O)O)O,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1",WQZGKKKJIJFFOK-QTVWNMPRSA-N,C6H12O6,180.0634,DTXSID6047654,DTXSID6047654,Compound_2621,Spectra_2621
2622,57410,CAS_RN: 57-41-0,"5,5-Diphenylhydantoin",C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3,"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)",CXOFVDLJLONNDW-UHFFFAOYSA-N,C15H12N2O2,252.0899,DTXSID0065018,DTXSID0065018,Compound_2622,Spectra_2622
2623,66819,CAS_RN: 66-81-9,Cycloheximide,CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C,"InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1",YPHMISFOHDHNIV-FSZOTQKASA-N,C15H23NO4,281.1627,DTXSID50194382,DTXSID50194382,Compound_2623,Spectra_2623
2624,NULL,CAS_RN: NULL,"5-Ethylcyclohexane-1,3-dione",CCC1CC(=O)CC(=O)C1,"InChI=1S/C8H12O2/c1-2-6-3-7(9)5-8(10)4-6/h6H,2-5H2,1H3",VPRYSOJVBSTQKE-UHFFFAOYSA-N,C8H12O2,140.0837,DTXSID30370046,DTXSID30370046,Compound_2624,Spectra_2624
2625,399768,CAS_RN: 399-76-8,5-Fluoroindole-2-carboxylic acid,C1=CC2=C(C=C1F)C=C(N2)C(=O)O,"InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)",WTXBRZCVLDTWLP-UHFFFAOYSA-N,C9H6FNO2,179.0383,DTXSID7023192,DTXSID7023192,Compound_2625,Spectra_2625
2626,NULL,CAS_RN: NULL,"5-Chloromethylthio-3-methylmercapto-1,2,4-thiadiazole",CSC1=NSC(=N1)SCCl,"InChI=1S/C4H5ClN2S3/c1-8-3-6-4(9-2-5)10-7-3/h2H2,1H3",VBRWFJPXQDNPEK-UHFFFAOYSA-N,C4H5ClN2S3,211.9303,-,-,Compound_2626,Spectra_2626
2627,5263876,CAS_RN: 5263-87-6,6-Methoxyquinoline,COC1=CC2=C(C=C1)N=CC=C2,"InChI=1S/C10H9NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3",HFDLDPJYCIEXJP-UHFFFAOYSA-N,C10H9NO,159.0684,-,-,Compound_2627,Spectra_2627
2628,73463395,CAS_RN: 73463-39-5,CAPSO,C1CCC(CC1)NCC(CS(=O)(=O)O)O,"InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)",INEWUCPYEUEQTN-UHFFFAOYSA-N,C9H19NO4S,237.1035,DTXSID8051754,DTXSID8051754,Compound_2628,Spectra_2628
2629,90200,CAS_RN: 90-20-0,"8-Amino-1-naphthol-3,6-disulfonic acid",C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)N)O)S(=O)(=O)O,"InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",APRRQJCCBSJQOQ-UHFFFAOYSA-N,C10H9NO7S2,318.9820,DTXSID80157324,DTXSID80157324,Compound_2629,Spectra_2629
2630,75605,CAS_RN: 75-60-5,Cacodylic acid,C[As](=O)(C)O,"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",OGGXGZAMXPVRFZ-UHFFFAOYSA-N,C2H7AsO2,137.9662,DTXSID20143347,DTXSID20143347,Compound_2630,Spectra_2630
2631,65371439,CAS_RN: 65371-43-9,"β,β-Dimethyl-γ-methylene-γ-butyrolactone",CC1(CC(=O)OC1=C)C,"InChI=1S/C7H10O2/c1-5-7(2,3)4-6(8)9-5/h1,4H2,2-3H3",LYLCSFCDRCQMOA-UHFFFAOYSA-N,C7H10O2,126.0681,DTXSID80188335,DTXSID80188335,Compound_2631,Spectra_2631
2632,3060502,CAS_RN: 3060-50-2,"α,α-Diphenylglycine",C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)N,"InChI=1S/C14H13NO2/c15-14(13(16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,15H2,(H,16,17)",YBONNYNNFBAKLI-UHFFFAOYSA-N,C14H13NO2,227.0946,DTXSID0059956,DTXSID0059956,Compound_2632,Spectra_2632
2633,148243,CAS_RN: 148-24-3,8-Hydroxyquinoline,C1=CC2=C(C(=C1)O)N=CC=C2,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",MCJGNVYPOGVAJF-UHFFFAOYSA-N,C9H7NO,145.0528,DTXSID2020890,DTXSID2020890,Compound_2633,Spectra_2633
2634,6373111,CAS_RN: 6373-11-1,Aceanthrenequinone,C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C(=O)C4=O,InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H,YAIBDWAANBTYIA-UHFFFAOYSA-N,C16H8O2,232.0524,DTXSID3036654,DTXSID3036654,Compound_2634,Spectra_2634
2635,102012,CAS_RN: 102-01-2,Acetoacetanilide,CC(=O)CC(=O)NC1=CC=CC=C1,"InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)",DYRDKSSFIWVSNM-UHFFFAOYSA-N,C10H11NO2,177.0790,-,-,Compound_2635,Spectra_2635
2636,50782,CAS_RN: 50-78-2,Acetylsalicylic acid,CC(=O)OC1=CC=CC=C1C(=O)O,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",BSYNRYMUTXBXSQ-UHFFFAOYSA-N,C9H8O4,180.0423,DTXSID50376303,DTXSID50376303,Compound_2636,Spectra_2636
2637,68548083,CAS_RN: 68548-08-3,"1,2,2,6,6-Pentamethyl-4-piperidyl methacrylate",CC(=C)C(=O)OC1CC(N(C(C1)(C)C)C)(C)C,"InChI=1S/C14H25NO2/c1-10(2)12(16)17-11-8-13(3,4)15(7)14(5,6)9-11/h11H,1,8-9H2,2-7H3",NWPIOULNZLJZHU-UHFFFAOYSA-N,C14H25NO2,239.1885,DTXSID3044382,DTXSID3044382,Compound_2637,Spectra_2637
2638,121799,CAS_RN: 121-79-9,Propyl gallate,CCCOC(=O)C1=CC(=C(C(=C1)O)O)O,"InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3",ZTHYODDOHIVTJV-UHFFFAOYSA-N,C10H12O5,212.0685,DTXSID3025332,DTXSID3025332,Compound_2638,Spectra_2638
2639,32687788,CAS_RN: 32687-78-8,Irganox 1024,CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NNC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C,"InChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38)",HCILJBJJZALOAL-UHFFFAOYSA-N,C34H52N2O4,552.3927,DTXSID10196867,DTXSID10196867,Compound_2639,Spectra_2639
2640,97392,CAS_RN: 97-39-2,"1,3-di-o-Tolylguanidine",CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N,"InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)",OPNUROKCUBTKLF-UHFFFAOYSA-N,C15H17N3,239.1422,DTXSID0064200,DTXSID0064200,Compound_2640,Spectra_2640
2641,90302,CAS_RN: 90-30-2,N-Phenyl-1-naphthylamine,C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32,"InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H",XQVWYOYUZDUNRW-UHFFFAOYSA-N,C16H13N,219.1048,DTXSID5074424,DTXSID5074424,Compound_2641,Spectra_2641
2642,102067,CAS_RN: 102-06-7,"N,N'-Diphenylguanidine",C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N,"InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)",OWRCNXZUPFZXOS-UHFFFAOYSA-N,C13H13N3,211.1109,DTXSID5046564,DTXSID5046564,Compound_2642,Spectra_2642
2643,109466,CAS_RN: 109-46-6,"N,N'-Dibutylthiourea",CCCCNC(=S)NCCCC,"InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)",KFFQABQEJATQAT-UHFFFAOYSA-N,C9H20N2S,188.1347,DTXSID5040463,DTXSID5040463,Compound_2643,Spectra_2643
2644,32509663,CAS_RN: 32509-66-3,Hostanox O3,CC(C)(C)C1=C(C=CC(=C1)C(C)(CC(=O)OCCOC(=O)CC(C)(C2=CC(=C(C=C2)O)C(C)(C)C)C3=CC(=C(C=C3)O)C(C)(C)C)C4=CC(=C(C=C4)O)C(C)(C)C)O,"InChI=1S/C50H66O8/c1-45(2,3)35-25-31(15-19-39(35)51)49(13,32-16-20-40(52)36(26-32)46(4,5)6)29-43(55)57-23-24-58-44(56)30-50(14,33-17-21-41(53)37(27-33)47(7,8)9)34-18-22-42(54)38(28-34)48(10,11)12/h15-22,25-28,51-54H,23-24,29-30H2,1-14H3",JOWXNCPELQZFHF-UHFFFAOYSA-N,C50H66O8,794.4758,DTXSID8020541,DTXSID8020541,Compound_2644,Spectra_2644
2645,3089110,CAS_RN: 3089-11-0,Hexamethoxymethyl melamine,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3",BNCADMBVWNPPIZ-UHFFFAOYSA-N,C15H30N6O6,390.2227,DTXSID6024882,DTXSID6024882,Compound_2645,Spectra_2645
2646,102089,CAS_RN: 102-08-9,"N,N'-Diphenylthiourea",C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2,"InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)",FCSHMCFRCYZTRQ-UHFFFAOYSA-N,C13H12N2S,228.0721,-,-,Compound_2646,Spectra_2646
2647,2530838,CAS_RN: 2530-83-8,3-Glycidoxypropyltrimethoxysilane,CO[Si](CCCOCC1CO1)(OC)OC,"InChI=1S/C9H20O5Si/c1-10-15(11-2,12-3)6-4-5-13-7-9-8-14-9/h9H,4-8H2,1-3H3",BPSIOYPQMFLKFR-UHFFFAOYSA-N,C9H20O5Si,236.1080,DTXSID10192945,DTXSID10192945,Compound_2647,Spectra_2647
2648,919302,CAS_RN: 919-30-2,γ-Aminopropyltriethoxysilane,CCO[Si](CCCN)(OCC)OCC,"InChI=1S/C9H23NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-10H2,1-3H3",WYTZZXDRDKSJID-UHFFFAOYSA-N,C9H23NO3Si,221.1447,-,-,Compound_2648,Spectra_2648
2649,25265774,CAS_RN: 25265-77-4,Texanol,CC(C)C(C(C)(C)COC(=O)C(C)C)O,"InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3",DAFHKNAQFPVRKR-UHFFFAOYSA-N,C12H24O3,216.1725,DTXSID9063746,DTXSID9063746,Compound_2649,Spectra_2649
2650,84628,CAS_RN: 84-62-8,Diphenyl phthalate,C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3,InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H,DWNAQMUDCDVSLT-UHFFFAOYSA-N,C20H14O4,318.0892,-,-,Compound_2650,Spectra_2650
2651,120785,CAS_RN: 120-78-5,"2,2-Dithiobis(benzothiazole)",C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3,InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H,AFZSMODLJJCVPP-UHFFFAOYSA-N,C14H8N2S4,331.9570,DTXSID0046981,DTXSID0046981,Compound_2651,Spectra_2651
2652,25973551,CAS_RN: 25973-55-1,"2-(2H-Benzotriazol-2-yl)-4,6-di-tertpentylphenol",CCC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)C(C)(C)CC,"InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3",ZMWRRFHBXARRRT-UHFFFAOYSA-N,C22H29N3O,351.2311,DTXSID7020508,DTXSID7020508,Compound_2652,Spectra_2652
2653,117828,CAS_RN: 117-82-8,Dimethoxyethyl phthalate,COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC,"InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3",HSUIVCLOAAJSRE-UHFFFAOYSA-N,C14H18O6,282.1103,DTXSID40369168,DTXSID40369168,Compound_2653,Spectra_2653
2654,36437373,CAS_RN: 36437-37-3,2-(3-sec-Butyl-5-tert-butyl-2-hydroxyphenyl)benzotriazole,CCC(C)C1=C(C(=CC(=C1)C(C)(C)C)N2N=C3C=CC=CC3=N2)O,"InChI=1S/C20H25N3O/c1-6-13(2)15-11-14(20(3,4)5)12-18(19(15)24)23-21-16-9-7-8-10-17(16)22-23/h7-13,24H,6H2,1-5H3",RTNVDKBRTXEWQE-UHFFFAOYSA-N,C20H25N3O,323.1998,DTXSID20184674,DTXSID20184674,Compound_2654,Spectra_2654
2655,3147760,CAS_RN: 3147-76-0,2-(5-tert-Butyl-2-hydroxyphenyl)benzotriazole,CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2,"InChI=1S/C16H17N3O/c1-16(2,3)11-8-9-15(20)14(10-11)19-17-12-6-4-5-7-13(12)18-19/h4-10,20H,1-3H3",WXHVQMGINBSVAY-UHFFFAOYSA-N,C16H17N3O,267.1372,DTXSID5020730,DTXSID5020730,Compound_2655,Spectra_2655
2656,27554263,CAS_RN: 27554-26-3,Diisooctyl phthalate,CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C,"InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3",IJFPVINAQGWBRJ-UHFFFAOYSA-N,C24H38O4,390.2770,DTXSID90311753,DTXSID90311753,Compound_2656,Spectra_2656
2657,976567,CAS_RN: 976-56-7,"Diethyl 3,5-di-tert-butyl-4-hydroxybenzylphosphonate",CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)OCC,"InChI=1S/C19H33O4P/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8/h11-12,20H,9-10,13H2,1-8H3",GJDRKHHGPHLVNI-UHFFFAOYSA-N,C19H33O4P,356.2116,DTXSID0024397,DTXSID0024397,Compound_2657,Spectra_2657
2658,109433,CAS_RN: 109-43-3,Dibutyl sebacate,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,"InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3",PYGXAGIECVVIOZ-UHFFFAOYSA-N,C18H34O4,314.2457,DTXSID5020108,DTXSID5020108,Compound_2658,Spectra_2658
2659,131179,CAS_RN: 131-17-9,Diallyl phthalate,C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C,"InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2",QUDWYFHPNIMBFC-UHFFFAOYSA-N,C14H14O4,246.0892,DTXSID60887455,DTXSID60887455,Compound_2659,Spectra_2659
2660,5334098,CAS_RN: 5334-09-8,Cyclohexyl isobutyl phthalate,CC(C)COC(=O)C1=CC=CC=C1C(=O)OC2CCCCC2,"InChI=1S/C18H24O4/c1-13(2)12-21-17(19)15-10-6-7-11-16(15)18(20)22-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3",ACVHLWLOORYJEE-UHFFFAOYSA-N,C18H24O4,304.1675,DTXSID5021201,DTXSID5021201,Compound_2660,Spectra_2660
2661,76926164,CAS_RN: 76926-16-4,Cyanomethyl methyl(phenyl)carbamodithioate,CN(C1=CC=CC=C1)C(=S)SCC#N,"InChI=1S/C10H10N2S2/c1-12(10(13)14-8-7-11)9-5-3-2-4-6-9/h2-6H,8H2,1H3",FYACMHCOSCVNHO-UHFFFAOYSA-N,C10H10N2S2,222.0285,DTXSID6027979,DTXSID6027979,Compound_2661,Spectra_2661
2662,461642784,CAS_RN: 461642-78-4,2-(Dodecylthiocarbonothioylthio)-2-methylpropionic acid,CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)O,"InChI=1S/C17H32O2S3/c1-4-5-6-7-8-9-10-11-12-13-14-21-16(20)22-17(2,3)15(18)19/h4-14H2,1-3H3,(H,18,19)",DZFGVGDQHQHOKZ-UHFFFAOYSA-N,C17H32O2S3,364.1564,DTXSID2026606,DTXSID2026606,Compound_2662,Spectra_2662
2663,77907,CAS_RN: 77-90-7,Citroflex A-4,CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C,"InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3",QZCLKYGREBVARF-UHFFFAOYSA-N,C20H34O8,402.2254,DTXSID2025892,DTXSID2025892,Compound_2663,Spectra_2663
2664,77894,CAS_RN: 77-89-4,Citroflex A-2,CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)OC(=O)C,"InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3",WEAPVABOECTMGR-UHFFFAOYSA-N,C14H22O8,318.1315,DTXSID3025178,DTXSID3025178,Compound_2664,Spectra_2664
2665,77941,CAS_RN: 77-94-1,Citroflex 4,CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O,"InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3",ZFOZVQLOBQUTQQ-UHFFFAOYSA-N,C18H32O7,360.2148,DTXSID8042187,DTXSID8042187,Compound_2665,Spectra_2665
2666,77930,CAS_RN: 77-93-0,Citroflex 2,CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O,"InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3",DOOTYTYQINUNNV-UHFFFAOYSA-N,C12H20O7,276.1209,-,-,Compound_2666,Spectra_2666
2667,201611850,CAS_RN: 201611-85-0,2-Cyano-2-propyl benzodithioate,CC(C)(C#N)SC(=S)C1=CC=CC=C1,"InChI=1S/C11H11NS2/c1-11(2,8-12)14-10(13)9-6-4-3-5-7-9/h3-7H,1-2H3",IDSLBLWCPSAZBL-UHFFFAOYSA-N,C11H11NS2,221.0333,DTXSID9027520,DTXSID9027520,Compound_2667,Spectra_2667
2668,1241947,CAS_RN: 1241-94-7,2-Ethylhexyldiphenyl phosphate,CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2,"InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3",CGSLYBDCEGBZCG-UHFFFAOYSA-N,C20H27O4P,362.1647,DTXSID4026139,DTXSID4026139,Compound_2668,Spectra_2668
2669,149304,CAS_RN: 149-30-4,2-Mercaptobenzothiazole,C1=CC=C2C(=C1)NC(=S)S2,"InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",YXIWHUQXZSMYRE-UHFFFAOYSA-N,C7H5NS2,166.9863,DTXSID5027489,DTXSID5027489,Compound_2669,Spectra_2669
2670,85701,CAS_RN: 85-70-1,Butylphthalyl butylglycolate,CCCCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCCCC,"InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3",GOJCZVPJCKEBQV-UHFFFAOYSA-N,C18H24O6,336.1573,DTXSID2027333,DTXSID2027333,Compound_2670,Spectra_2670
2671,847488624,CAS_RN: 847488-62-4,BNX 1077,CCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,"InChI=1S/C30H52O3/c1-8-9-10-11-12-13-14-15-16-17-18-21-33-27(31)20-19-24-22-25(29(2,3)4)28(32)26(23-24)30(5,6)7/h22-23,32H,8-21H2,1-7H3",POHDYPLISNZLAR-UHFFFAOYSA-N,C30H52O3,460.3916,DTXSID10872295,DTXSID10872295,Compound_2671,Spectra_2671
2672,68442682,CAS_RN: 68442-68-2,4-(1-Phenylethyl)-N-[4-(1-phenylethyl)phenyl]aniline,CC(C1=CC=CC=C1)C2=CC=C(C=C2)NC3=CC=C(C=C3)C(C)C4=CC=CC=C4,"InChI=1S/C28H27N/c1-21(23-9-5-3-6-10-23)25-13-17-27(18-14-25)29-28-19-15-26(16-20-28)22(2)24-11-7-4-8-12-24/h3-22,29H,1-2H3",BRWSDEFCJGIRLV-UHFFFAOYSA-N,C28H27N,377.2143,DTXSID3021778,DTXSID3021778,Compound_2672,Spectra_2672
2673,77407,CAS_RN: 77-40-7,Bisphenol B,CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,"InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3",HTVITOHKHWFJKO-UHFFFAOYSA-N,C16H18O2,242.1307,DTXSID1020146,DTXSID1020146,Compound_2673,Spectra_2673
2674,870196808,CAS_RN: 870196-80-8,4-Cyano-4-[(dodecylsulfanylthiocarbonyl)sulfanyl]pentanoic acid,CCCCCCCCCCCCSC(=S)SC(C)(CCC(=O)O)C#N,"InChI=1S/C19H33NO2S3/c1-3-4-5-6-7-8-9-10-11-12-15-24-18(23)25-19(2,16-20)14-13-17(21)22/h3-15H2,1-2H3,(H,21,22)",RNTXYZIABJIFKQ-UHFFFAOYSA-N,C19H33NO2S3,403.1673,DTXSID2027886,DTXSID2027886,Compound_2674,Spectra_2674
2675,1571751,CAS_RN: 1571-75-1,Bisphenol AP,CC(C1=CC=CC=C1)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O,"InChI=1S/C20H18O2/c1-20(15-5-3-2-4-6-15,16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h2-14,21-22H,1H3",VOWWYDCFAISREI-UHFFFAOYSA-N,C20H18O2,290.1307,DTXSID8025094,DTXSID8025094,Compound_2675,Spectra_2675
2676,103231,CAS_RN: 103-23-1,Bis(2-ethylhexyl)adipate,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,"InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",SAOKZLXYCUGLFA-UHFFFAOYSA-N,C22H42O4,370.3083,DTXSID9044661,DTXSID9044661,Compound_2676,Spectra_2676
2677,41484359,CAS_RN: 41484-35-9,Irganox 1035,CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCSCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C,"InChI=1S/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3",VFBJXXJYHWLXRM-UHFFFAOYSA-N,C38H58O6S,642.3954,DTXSID7062871,DTXSID7062871,Compound_2677,Spectra_2677
2678,57136,CAS_RN: 57-13-6,Urea,C(=O)(N)N,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",XSQUKJJJFZCRTK-UHFFFAOYSA-N,CH4N2O,60.0324,DTXSID50873226,DTXSID50873226,Compound_2678,Spectra_2678
2679,95318,CAS_RN: 95-31-8,Accelerator BBTS,CC(C)(C)NSC1=NC2=CC=CC=C2S1,"InChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3",IUJLOAKJZQBENM-UHFFFAOYSA-N,C11H14N2S2,238.0598,DTXSID7061356,DTXSID7061356,Compound_2679,Spectra_2679
2680,68751906,CAS_RN: 68751-90-6,5-Chloro-2-hydroxy-4-methylbenzophenone,CC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)Cl,"InChI=1S/C14H11ClO2/c1-9-7-13(16)11(8-12(9)15)14(17)10-5-3-2-4-6-10/h2-8,16H,1H3",IOGQACQRFGDUPT-UHFFFAOYSA-N,C14H11ClO2,246.0448,DTXSID1041847,DTXSID1041847,Compound_2680,Spectra_2680
2681,10396108,CAS_RN: 10396-10-8,[(4-Methylphenyl)sulfonylamino]urea,CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)N,"InChI=1S/C8H11N3O3S/c1-6-2-4-7(5-3-6)15(13,14)11-10-8(9)12/h2-5,11H,1H3,(H3,9,10,12)",VRFNYSYURHAPFL-UHFFFAOYSA-N,C8H11N3O3S,229.0521,DTXSID7020392,DTXSID7020392,Compound_2681,Spectra_2681
2682,112378,CAS_RN: 112-37-8,Undecanoic acid,CCCCCCCCCCC(=O)O,"InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)",ZDPHROOEEOARMN-UHFFFAOYSA-N,C11H22O2,186.1620,DTXSID4063793,DTXSID4063793,Compound_2682,Spectra_2682
2683,335762,CAS_RN: 335-76-2,Perfluorodecanoic acid (PFDA),C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,"InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)",PCIUEQPBYFRTEM-UHFFFAOYSA-N,C10HF19O2,513.9673,-,-,Compound_2683,Spectra_2683
2684,77996,CAS_RN: 77-99-6,Trimethylolpropane,CCC(CO)(CO)CO,"InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3",ZJCCRDAZUWHFQH-UHFFFAOYSA-N,C6H14O3,134.0943,DTXSID50467083,DTXSID50467083,Compound_2684,Spectra_2684
2685,512561,CAS_RN: 512-56-1,Trimethyl phosphate,COP(=O)(OC)OC,"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",WVLBCYQITXONBZ-UHFFFAOYSA-N,C3H9O4P,140.0238,DTXSID2026446,DTXSID2026446,Compound_2685,Spectra_2685
2686,307551,CAS_RN: 307-55-1,Perfluorododecanoic acid (PFDoA),C(=O)(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,"InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)",CXGONMQFMIYUJR-UHFFFAOYSA-N,C12HF23O2,613.9609,DTXSID5044576,DTXSID5044576,Compound_2686,Spectra_2686
2687,67905195,CAS_RN: 67905-19-5,Perfluorohexadecanoic acid (PFHxDA),C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,"InChI=1S/C16HF31O2/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h(H,48,49)",OJMBMWRMTMHMSZ-UHFFFAOYSA-N,C16HF31O2,813.9482,DTXSID5051442,DTXSID5051442,Compound_2687,Spectra_2687
2688,122203,CAS_RN: 122-20-3,Triisopropanolamine,CC(CN(CC(C)O)CC(C)O)O,"InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3",SLINHMUFWFWBMU-UHFFFAOYSA-N,C9H21NO3,191.1521,-,-,Compound_2688,Spectra_2688
2689,16517116,CAS_RN: 16517-11-6,Perfluorooctadecanoic acid (PFODA),C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,"InChI=1S/C18HF35O2/c19-2(20,1(54)55)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h(H,54,55)",ZTSDOGSKTICNPQ-UHFFFAOYSA-N,C18HF35O2,913.9418,-,-,Compound_2689,Spectra_2689
2690,111217,CAS_RN: 111-21-7,Triethyleneglycol diacetate,CC(=O)OCCOCCOCCOC(=O)C,"InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3",OVOUKWFJRHALDD-UHFFFAOYSA-N,C10H18O6,234.1103,DTXSID0040701,DTXSID0040701,Compound_2690,Spectra_2690
2691,376067,CAS_RN: 376-06-7,Perfluorotetradecanoic acid (PFTeDA),C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,"InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)",RUDINRUXCKIXAJ-UHFFFAOYSA-N,C14HF27O2,713.9545,DTXSID30433403,DTXSID30433403,Compound_2691,Spectra_2691
2692,102603,CAS_RN: 102-60-3,Tetrakis(2-hydroxypropyl)ethylenediamine,CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O,"InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3",NSOXQYCFHDMMGV-UHFFFAOYSA-N,C14H32N2O4,292.2362,DTXSID1025300,DTXSID1025300,Compound_2692,Spectra_2692
2693,72629948,CAS_RN: 72629-94-8,Perfluorotridecanoic acid (PFTrDA),C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,"InChI=1S/C13HF25O2/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38/h(H,39,40)",LVDGGZAZAYHXEY-UHFFFAOYSA-N,C13HF25O2,663.9577,DTXSID1020807,DTXSID1020807,Compound_2693,Spectra_2693
2694,70553,CAS_RN: 70-55-3,4-Toluenesulfonamide,CC1=CC=C(C=C1)S(=O)(=O)N,"InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",LMYRWZFENFIFIT-UHFFFAOYSA-N,C7H9NO2S,171.0354,DTXSID7023938,DTXSID7023938,Compound_2694,Spectra_2694
2695,2058948,CAS_RN: 2058-94-8,Perfluoroundecanoic acid (PFUdA),C(=O)(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,"InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)",SIDINRCMMRKXGQ-UHFFFAOYSA-N,C11HF21O2,563.9641,-,-,Compound_2695,Spectra_2695
2696,79107,CAS_RN: 79-10-7,Acrylic acid,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",NIXOWILDQLNWCW-UHFFFAOYSA-N,C3H4O2,72.0211,DTXSID8029444,DTXSID8029444,Compound_2696,Spectra_2696
2697,84957302,CAS_RN: 84957-30-2,Cefquinome,CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-],"InChI=1S/C23H24N6O5S2/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33)/b27-16-/t17-,21-/m1/s1",YWKJNRNSJKEFMK-PQFQYKRASA-N,C23H24N6O5S2,528.1250,DTXSID4022442,DTXSID4022442,Compound_2697,Spectra_2697
2698,61723,CAS_RN: 61-72-3,Cloxacillin,CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,"InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1",LQOLIRLGBULYKD-JKIFEVAISA-N,C19H18ClN3O5S,435.0656,DTXSID70722803,DTXSID70722803,Compound_2698,Spectra_2698
2699,112398080,CAS_RN: 112398-08-0,Danofloxacin,CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,"InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1",QMLVECGLEOSESV-RYUDHWBXSA-N,C19H20FN3O3,357.1489,DTXSID5051444,DTXSID5051444,Compound_2699,Spectra_2699
2700,117839,CAS_RN: 117-83-9,Bis(2-butoxyethyl) phthalate,CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC,"InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3",CMCJNODIWQEOAI-UHFFFAOYSA-N,C20H30O6,366.2042,DTXSID0020606,DTXSID0020606,Compound_2700,Spectra_2700
2701,98106173,CAS_RN: 98106-17-3,Difloxacin,CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F,"InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)",NOCJXYPHIIZEHN-UHFFFAOYSA-N,C21H19F2N3O3,399.1394,DTXSID7028011,DTXSID7028011,Compound_2701,Spectra_2701
2702,551928,CAS_RN: 551-92-8,Dimetridazole,CC1=NC=C(N1C)[N+](=O)[O-],"InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3",IBXPYPUJPLLOIN-UHFFFAOYSA-N,C5H7N3O2,141.0538,DTXSID4021426,DTXSID4021426,Compound_2702,Spectra_2702
2703,298124,CAS_RN: 298-12-4,Glyoxylic acid,C(=O)C(=O)O,"InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)",HHLFWLYXYJOTON-UHFFFAOYSA-N,C2H2O3,74.0004,DTXSID7026572,DTXSID7026572,Compound_2703,Spectra_2703
2704,124072,CAS_RN: 124-07-2,Caprylic acid,CCCCCCCC(=O)O,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",WWZKQHOCKIZLMA-UHFFFAOYSA-N,C8H16O2,144.1150,DTXSID60218866,DTXSID60218866,Compound_2704,Spectra_2704
2705,3622842,CAS_RN: 3622-84-2,N-Butylbenzenesulfonamide,CCCCNS(=O)(=O)C1=CC=CC=C1,"InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3",IPRJXAGUEGOFGG-UHFFFAOYSA-N,C10H15NO2S,213.0823,DTXSID0065062,DTXSID0065062,Compound_2705,Spectra_2705
2706,60333,CAS_RN: 60-33-3,Linoleic acid,CCCCCC=CCC=CCCCCCCCC(=O)O,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",OYHQOLUKZRVURQ-HZJYTTRNSA-N,C18H32O2,280.2402,DTXSID8021690,DTXSID8021690,Compound_2706,Spectra_2706
2707,113507065,CAS_RN: 113507-06-5,Moxidectin,CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33?,34+,36-,37+/m0/s1",YZBLFMPOMVTDJY-BFPKLJSTSA-N,C37H53NO8,639.3771,DTXSID3031860,DTXSID3031860,Compound_2707,Spectra_2707
2708,147524,CAS_RN: 147-52-4,Nafcillin,CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,"InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1",GPXLMGHLHQJAGZ-JTDSTZFVSA-N,C21H22N2O5S,414.1249,DTXSID2026448,DTXSID2026448,Compound_2708,Spectra_2708
2709,66795,CAS_RN: 66-79-5,Oxacillin,CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,"InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1",UWYHMGVUTGAWSP-JKIFEVAISA-N,C19H19N3O5S,401.1045,DTXSID1021403,DTXSID1021403,Compound_2709,Spectra_2709
2710,142621,CAS_RN: 142-62-1,Hexanoic acid,CCCCCC(=O)O,"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",FUZZWVXGSFPDMH-UHFFFAOYSA-N,C6H12O2,116.0837,DTXSID8031861,DTXSID8031861,Compound_2710,Spectra_2710
2711,87081,CAS_RN: 87-08-1,Penicillin-V,CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C,"InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1",BPLBGHOLXOTWMN-MBNYWOFBSA-N,C16H18N2O5S,350.0936,DTXSID1070800,DTXSID1070800,Compound_2711,Spectra_2711
2712,505544,CAS_RN: 505-54-4,Hexadecanedioic acid,C(CCCCCCCC(=O)O)CCCCCCC(=O)O,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",QQHJDPROMQRDLA-UHFFFAOYSA-N,C16H30O4,286.2144,DTXSID5021415,DTXSID5021415,Compound_2712,Spectra_2712
2713,79141,CAS_RN: 79-14-1,Glycolic acid,C(C(=O)O)O,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",AEMRFAOFKBGASW-UHFFFAOYSA-N,C2H4O3,76.0160,DTXSID1066071,DTXSID1066071,Compound_2713,Spectra_2713
2714,84720,CAS_RN: 84-72-0,Ethylphthalyl ethylglycolate,CCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCC,"InChI=1S/C14H16O6/c1-3-18-12(15)9-20-14(17)11-8-6-5-7-10(11)13(16)19-4-2/h5-8H,3-4,9H2,1-2H3",PZBLUWVMZMXIKZ-UHFFFAOYSA-N,C14H16O6,280.0947,DTXSID3026223,DTXSID3026223,Compound_2714,Spectra_2714
2715,111626,CAS_RN: 111-62-6,Ethyl oleate,CCCCCCCCC=CCCCCCCCC(=O)OCC,"InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-",LVGKNOAMLMIIKO-QXMHVHEDSA-N,C20H38O2,310.2872,DTXSID3059921,DTXSID3059921,Compound_2715,Spectra_2715
2716,112867,CAS_RN: 112-86-7,Erucic acid,CCCCCCCCC=CCCCCCCCCCCCC(=O)O,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",DPUOLQHDNGRHBS-KTKRTIGZSA-N,C22H42O2,338.3185,DTXSID9026689,DTXSID9026689,Compound_2716,Spectra_2716
2717,540976,CAS_RN: 540-97-6,Dodecamethylcyclohexasiloxane,C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C,"InChI=1S/C12H36O6Si6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-12H3",IUMSDRXLFWAGNT-UHFFFAOYSA-N,C12H36O6Si6,444.1127,DTXSID90868151,DTXSID90868151,Compound_2717,Spectra_2717
2718,744456,CAS_RN: 744-45-6,Diphenyl isophthalate,C1=CC=C(C=C1)OC(=O)C2=CC(=CC=C2)C(=O)OC3=CC=CC=C3,InChI=1S/C20H14O4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18/h1-14H,FHESUNXRPBHDQM-UHFFFAOYSA-N,C20H14O4,318.0892,DTXSID8029105,DTXSID8029105,Compound_2718,Spectra_2718
2719,605458,CAS_RN: 605-45-8,Diisopropyl phthalate,CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C,"InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3",QWDBCIAVABMJPP-UHFFFAOYSA-N,C14H18O4,250.1205,DTXSID8047553,DTXSID8047553,Compound_2719,Spectra_2719
2720,628682,CAS_RN: 628-68-2,Diethyleneglycol diacetate,CC(=O)OCCOCCOC(=O)C,"InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3",UBPGILLNMDGSDS-UHFFFAOYSA-N,C8H14O5,190.0841,DTXSID0039229,DTXSID0039229,Compound_2720,Spectra_2720
2721,141059,CAS_RN: 141-05-9,Diethyl maleate,CCOC(=O)C=CC(=O)OCC,"InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-",IEPRKVQEAMIZSS-WAYWQWQTSA-N,C8H12O4,172.0736,-,-,Compound_2721,Spectra_2721
2722,103491,CAS_RN: 103-49-1,Dibenzylamine,C1=CC=C(C=C1)CNCC2=CC=CC=C2,"InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2",BWLUMTFWVZZZND-UHFFFAOYSA-N,C14H15N,197.1204,DTXSID5022853,DTXSID5022853,Compound_2722,Spectra_2722
2723,78422,CAS_RN: 78-42-2,Tris(2-ethylhexyl) phosphate,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,"InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3",GTVWRXDRKAHEAD-UHFFFAOYSA-N,C24H51O4P,434.3525,DTXSID0046432,DTXSID0046432,Compound_2723,Spectra_2723
2724,78308,CAS_RN: 78-30-8,Tri-o-Cresyl phosphate,CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C,"InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3",YSMRWXYRXBRSND-UHFFFAOYSA-N,C21H21O4P,368.1177,DTXSID9047174,DTXSID9047174,Compound_2724,Spectra_2724
2725,112492,CAS_RN: 112-49-2,Triethyleneglycol dimethyl ether,COCCOCCOCCOC,"InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3",YFNKIDBQEZZDLK-UHFFFAOYSA-N,C8H18O4,178.1205,DTXSID5048348,DTXSID5048348,Compound_2725,Spectra_2725
2726,334485,CAS_RN: 334-48-5,Decanoic acid,CCCCCCCCCC(=O)O,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",GHVNFZFCNZKVNT-UHFFFAOYSA-N,C10H20O2,172.1463,DTXSID5020497,DTXSID5020497,Compound_2726,Spectra_2726
2727,464493,CAS_RN: 464-49-3,D-(+)-Camphor,CC1(C2CCC1(C(=O)C2)C)C,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1",DSSYKIVIOFKYAU-XCBNKYQSSA-N,C10H16O,152.1201,DTXSID5021594,DTXSID5021594,Compound_2727,Spectra_2727
2728,98895,CAS_RN: 98-89-5,Cyclohexanecarboxylic acid,C1CCC(CC1)C(=O)O,"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",NZNMSOFKMUBTKW-UHFFFAOYSA-N,C7H12O2,128.0837,DTXSID3021645,DTXSID3021645,Compound_2728,Spectra_2728
2729,15686712,CAS_RN: 15686-71-2,Cefalexin,CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O,"InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1",ZAIPMKNFIOOWCQ-UEKVPHQBSA-N,C16H17N3O4S,347.0940,DTXSID7027540,DTXSID7027540,Compound_2729,Spectra_2729
2730,5575213,CAS_RN: 5575-21-3,Cefalonium,C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N,"InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1",FMZXNVLFJHCSAF-DNVCBOLYSA-N,C20H18N4O5S2,458.0719,DTXSID2025505,DTXSID2025505,Compound_2730,Spectra_2730
2731,62893190,CAS_RN: 62893-19-0,Cefoperazone,CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O,"InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1",GCFBRXLSHGKWDP-XCGNWRKASA-N,C25H27N9O8S2,645.1424,-,-,Compound_2731,Spectra_2731
2732,107937,CAS_RN: 107-93-7,Crotonic acid,CC=CC(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",LDHQCZJRKDOVOX-NSCUHMNNSA-N,C4H6O2,86.0368,DTXSID8023343,DTXSID8023343,Compound_2732,Spectra_2732
2733,NULL,CAS_RN: NULL,Cefapirin,CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O,"InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1",UQLLWWBDSUHNEB-CZUORRHYSA-N,C17H17N3O6S2,423.0559,DTXSID8023397,DTXSID8023397,Compound_2733,Spectra_2733
2734,NULL,CAS_RN: NULL,Doxycycline,C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=C(C(=O)[C@]3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O,"InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1",JBIWCJUYHHGXTC-AKNGSSGZSA-N,C22H24N2O8,444.1533,DTXSID7021607,DTXSID7021607,Compound_2734,Spectra_2734
2735,137893,CAS_RN: 137-89-3,Bis(2-ethylhexyl) isophthalate,CCCCC(CC)COC(=O)C1=CC(=CC=C1)C(=O)OCC(CC)CCCC,"InChI=1S/C24H38O4/c1-5-9-12-19(7-3)17-27-23(25)21-14-11-15-22(16-21)24(26)28-18-20(8-4)13-10-6-2/h11,14-16,19-20H,5-10,12-13,17-18H2,1-4H3",WXZOXVVKILCOPG-UHFFFAOYSA-N,C24H38O4,390.2770,DTXSID3023429,DTXSID3023429,Compound_2735,Spectra_2735
2736,123997262,CAS_RN: 123997-26-2,Eprinomectin,CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)C)C,"InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43+,44-,45+,46-,47+,49+,50+/m0/s1",ZKWQQXZUCOBISE-CRTGXIDZSA-N,C50H75NO14,913.5188,DTXSID2060129,DTXSID2060129,Compound_2736,Spectra_2736
2737,141184,CAS_RN: 141-18-4,Bis(2-butoxyethyl) adipate,CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC,"InChI=1S/C18H34O6/c1-3-5-11-21-13-15-23-17(19)9-7-8-10-18(20)24-16-14-22-12-6-4-2/h3-16H2,1-2H3",IHTSDBYPAZEUOP-UHFFFAOYSA-N,C18H34O6,346.2355,DTXSID0025363,DTXSID0025363,Compound_2737,Spectra_2737
2738,NULL,CAS_RN: NULL,Benzyl 2-ethylhexyl phthalate,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2,"InChI=1S/C23H28O4/c1-3-5-11-18(4-2)16-26-22(24)20-14-9-10-15-21(20)23(25)27-17-19-12-7-6-8-13-19/h6-10,12-15,18H,3-5,11,16-17H2,1-2H3",RVBLXUAPXWEIPM-UHFFFAOYSA-N,C23H28O4,368.1988,DTXSID3024100,DTXSID3024100,Compound_2738,Spectra_2738
2739,35175145,CAS_RN: 35175-14-5,Ipronidazole-OH,CC(C)(C1=NC=C(N1C)[N+](=O)[O-])O,"InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3",DTHPMNDYKOSVFR-UHFFFAOYSA-N,C7H11N3O3,185.0800,DTXSID3047633,DTXSID3047633,Compound_2739,Spectra_2739
2740,115550351,CAS_RN: 115550-35-1,Marbofloxacine,CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F,"InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)",BPFYOAJNDMUVBL-UHFFFAOYSA-N,C17H19FN4O4,362.1390,DTXSID8026931,DTXSID8026931,Compound_2740,Spectra_2740
2741,4812402,CAS_RN: 4812-40-2,Metronidazole-OH,C1=C(N(C(=N1)CO)CCO)[N+](=O)[O-],"InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2",AEHPOYAOLCAMIU-UHFFFAOYSA-N,C6H9N3O4,187.0593,DTXSID6027183,DTXSID6027183,Compound_2741,Spectra_2741
2742,506321,CAS_RN: 506-32-1,Arachidonic acid,CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",YZXBAPSDXZZRGB-DOFZRALJSA-N,C20H32O2,304.2402,DTXSID8037752,DTXSID8037752,Compound_2742,Spectra_2742
2743,61336,CAS_RN: 61-33-6,Penicillin G,CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C,"InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1",JGSARLDLIJGVTE-MBNYWOFBSA-N,C16H18N2O4S,334.0987,DTXSID2040731,DTXSID2040731,Compound_2743,Spectra_2743
2744,98862,CAS_RN: 98-86-2,Acetophenone,CC(=O)C1=CC=CC=C1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",KWOLFJPFCHCOCG-UHFFFAOYSA-N,C8H8O,120.0575,DTXSID90879242,DTXSID90879242,Compound_2744,Spectra_2744
2745,375735,CAS_RN: 375-73-5,Perfluoro-1-butanesulfonic acid (PFBS),C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,"InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)",JGTNAGYHADQMCM-UHFFFAOYSA-N,C4HF9O3S,299.9503,DTXSID8020464,DTXSID8020464,Compound_2745,Spectra_2745
2746,335773,CAS_RN: 335-77-3,Perfluoro-1-decanesulfonic acid (PFDS),C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C10HF21O3S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34/h(H,32,33,34)",HYWZIAVPBSTISZ-UHFFFAOYSA-N,C10HF21O3S,599.9311,DTXSID6044355,DTXSID6044355,Compound_2746,Spectra_2746
2747,101688,CAS_RN: 101-68-8,"4,4-Diphenylmethane diisocyanate",C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O,"InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2",UPMLOUAZCHDJJD-UHFFFAOYSA-N,C15H10N2O2,250.0742,DTXSID0021414,DTXSID0021414,Compound_2747,Spectra_2747
2748,355464,CAS_RN: 355-46-4,Perfluoro-1-hexanesulfonic acid (PFHxS),C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,"InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)",QZHDEAJFRJCDMF-UHFFFAOYSA-N,C6HF13O3S,399.9439,DTXSID6032192,DTXSID6032192,Compound_2748,Spectra_2748
2749,1763231,CAS_RN: 1763-23-1,Perfluoro-1-octanesulfonic acid (PFOS),C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",YFSUTJLHUFNCNZ-UHFFFAOYSA-N,C8HF17O3S,499.9375,DTXSID8026224,DTXSID8026224,Compound_2749,Spectra_2749
2750,2991506,CAS_RN: 2991-50-6,N-Ethylperfluoro-1-octanesulfonamidoacetic acid (N-EtPFOSAA),CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)",CKRXVVGETMYFIO-UHFFFAOYSA-N,C12H8F17NO4S,584.9903,DTXSID9021554,DTXSID9021554,Compound_2750,Spectra_2750
2751,2355319,CAS_RN: 2355-31-9,N-Methylperfluoro-1-octanesulfonamidoacetic acid (N-MePFOSAA),CN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)",QNDHIRFIMVNHBN-UHFFFAOYSA-N,C11H6F17NO4S,570.9746,DTXSID4024721,DTXSID4024721,Compound_2751,Spectra_2751
2752,4403707,CAS_RN: 4403-70-7,3-Aminobenzylamine,C1=CC(=CC(=C1)N)CN,"InChI=1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2",ZDBWYUOUYNQZBM-UHFFFAOYSA-N,C7H10N2,122.0844,DTXSID8059180,DTXSID8059180,Compound_2752,Spectra_2752
2753,79312,CAS_RN: 79-31-2,Isobutyric acid,CC(C)C(=O)O,"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)",KQNPFQTWMSNSAP-UHFFFAOYSA-N,C4H8O2,88.0524,DTXSID9022780,DTXSID9022780,Compound_2753,Spectra_2753
2754,110441,CAS_RN: 110-44-1,Sorbic acid,CC=CC=CC(=O)O,"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+",WSWCOQWTEOXDQX-MQQKCMAXSA-N,C6H8O2,112.0524,DTXSID5045388,DTXSID5045388,Compound_2754,Spectra_2754
2755,NULL,CAS_RN: NULL,1-Benzylquinolinium,C1=CC=C(C=C1)C[N+]2=CC=CC3=CC=CC=C32,"InChI=1S/C16H14N/c1-2-7-14(8-3-1)13-17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2/q+1",VQGBPCIONNQYIL-UHFFFAOYSA-N,C16H14N,220.1126,DTXSID2022759,DTXSID2022759,Compound_2755,Spectra_2755
2756,2687969,CAS_RN: 2687-96-9,1-Dodecyl-2-pyrrolidinone,CCCCCCCCCCCCN1CCCC1=O,"InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h2-15H2,1H3",NJPQAIBZIHNJDO-UHFFFAOYSA-N,C16H31NO,253.2406,DTXSID30880973,DTXSID30880973,Compound_2756,Spectra_2756
2757,115775,CAS_RN: 115-77-5,Pentaerythritol,C(C(CO)(CO)CO)O,"InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2",WXZMFSXDPGVJKK-UHFFFAOYSA-N,C5H12O4,136.0736,DTXSID9022784,DTXSID9022784,Compound_2757,Spectra_2757
2758,3380345,CAS_RN: 3380-34-5,Triclosan,C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",XEFQLINVKFYRCS-UHFFFAOYSA-N,C12H7Cl3O2,287.9512,DTXSID0037653,DTXSID0037653,Compound_2758,Spectra_2758
2759,464482,CAS_RN: 464-48-2,(-)-Camphor,CC1(C2CCC1(C(=O)C2)C)C,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1",DSSYKIVIOFKYAU-OIBJUYFYSA-N,C10H16O,152.1201,DTXSID7024619,DTXSID7024619,Compound_2759,Spectra_2759
2760,106694,CAS_RN: 106-69-4,"1,2,6-Hexanetriol",C(CCO)CC(CO)O,"InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2",ZWVMLYRJXORSEP-UHFFFAOYSA-N,C6H14O3,134.0943,-,-,Compound_2760,Spectra_2760
2761,602017,CAS_RN: 602-01-7,"2,3-Dinitrotoluene",CC1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3",DYSXLQBUUOPLBB-UHFFFAOYSA-N,C7H6N2O4,182.0328,DTXSID2051712,DTXSID2051712,Compound_2761,Spectra_2761
2762,NULL,CAS_RN: NULL,YM218,CC1=C(C=CO1)C(=O)NC2=CC=C(C=C2)C(=O)N3CCC(C(=CC(=O)N4CCC(CC4)N5CCCCC5)C6=CC=CC=C63)(F)F,"InChI=1S/C35H38F2N4O4/c1-24-28(15-22-45-24)33(43)38-26-11-9-25(10-12-26)34(44)41-21-16-35(36,37)30(29-7-3-4-8-31(29)41)23-32(42)40-19-13-27(14-20-40)39-17-5-2-6-18-39/h3-4,7-12,15,22-23,27H,2,5-6,13-14,16-21H2,1H3,(H,38,43)/b30-23-",VDUUABBYYOPFAW-WMMMYUQOSA-N,C35H38F2N4O4,616.2861,-,-,Compound_2762,Spectra_2762
2763,95954,CAS_RN: 95-95-4,"2,4,5-Trichlorophenol",C1=C(C(=CC(=C1Cl)Cl)Cl)O,"InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H",LHJGJYXLEPZJPM-UHFFFAOYSA-N,C6H3Cl3O,195.9249,DTXSID90188664,DTXSID90188664,Compound_2763,Spectra_2763
2764,527606,CAS_RN: 527-60-6,"2,4,6-Trimethylphenol",CC1=CC(=C(C(=C1)C)O)C,"InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3",BPRYUXCVCCNUFE-UHFFFAOYSA-N,C9H12O,136.0888,DTXSID4046600,DTXSID4046600,Compound_2764,Spectra_2764
2765,402910274,CAS_RN: 402910-27-4,UK-416244,CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)S(=O)(=O)N)CN(C)C)SC,"InChI=1S/C17H22N2O3S2/c1-12-9-14(5-8-17(12)23-4)22-16-7-6-15(24(18,20)21)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,20,21)",QIWQQMZFTOCFGF-UHFFFAOYSA-N,C17H22N2O3S2,366.1072,DTXSID20197426,DTXSID20197426,Compound_2765,Spectra_2765
2766,120956,CAS_RN: 120-95-6,"2,4-Bis(2-methylbutan-2-yl)phenol",CCC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)CC,"InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3",WMVJWKURWRGJCI-UHFFFAOYSA-N,C16H26O,234.1984,DTXSID4040420,DTXSID4040420,Compound_2766,Spectra_2766
2767,2451629,CAS_RN: 2451-62-9,Triglycidyl isocyanurate,C1C(O1)Cn2c(=O)n(c(=O)n(c2=O)CC3CO3)CC4CO4,"InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2",OUPZKGBUJRBPGC-UHFFFAOYSA-N,C12H15N3O6,297.0961,DTXSID5046934,DTXSID5046934,Compound_2767,Spectra_2767
2768,1582098,CAS_RN: 1582-09-8,Trifluralin,CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],"InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3",ZSDSQXJSNMTJDA-UHFFFAOYSA-N,C13H16F3N3O4,335.1093,DTXSID6021828,DTXSID6021828,Compound_2768,Spectra_2768
2769,3855321,CAS_RN: 3855-32-1,"2,6,10-Trimethyl-2,6,10-triazaundecane",CN(C)CCCN(C)CCCN(C)C,"InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3",SKCNNQDRNPQEFU-UHFFFAOYSA-N,C11H27N3,201.2205,DTXSID5030030,DTXSID5030030,Compound_2769,Spectra_2769
2770,94280,CAS_RN: 94-28-0,Triethyleneglycol bis(2-ethylhexanoate),CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,"InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3",FRQDZJMEHSJOPU-UHFFFAOYSA-N,C22H42O6,402.2981,DTXSID3040148,DTXSID3040148,Compound_2770,Spectra_2770
2771,112505,CAS_RN: 112-50-5,Ethyltriglycol,CCOCCOCCOCCO,"InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3",WFSMVVDJSNMRAR-UHFFFAOYSA-N,C8H18O4,178.1205,DTXSID7025180,DTXSID7025180,Compound_2771,Spectra_2771
2772,97563,CAS_RN: 97-56-3,2-Amino-5-azotoluene,CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C,"InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+",PFRYFZZSECNQOL-WUKNDPDISA-N,C14H15N3,225.1266,DTXSID7040150,DTXSID7040150,Compound_2772,Spectra_2772
2773,124947,CAS_RN: 124-94-7,Triamcinolone,CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC43C)F)O,"InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1",GFNANZIMVAIWHM-OBYCQNJPSA-N,C21H27FO6,394.1792,DTXSID3031864,DTXSID3031864,Compound_2773,Spectra_2773
2774,117793,CAS_RN: 117-79-3,2-Aminoanthraquinone,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N,"InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2",XOGPDSATLSAZEK-UHFFFAOYSA-N,C14H9NO2,223.0633,DTXSID5062760,DTXSID5062760,Compound_2774,Spectra_2774
2775,129298915,CAS_RN: 129298-91-5,TNP-470,CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)NC(=O)CCl)OC)C,"InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1",MSHZHSPISPJWHW-PVDLLORBSA-N,C19H28ClNO6,401.1605,DTXSID10624392,DTXSID10624392,Compound_2775,Spectra_2775
2776,120718,CAS_RN: 120-71-8,2-Methoxy-5-methylaniline,CC1=CC(=C(C=C1)OC)N,"InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3",WXWCDTXEKCVRRO-UHFFFAOYSA-N,C8H11NO,137.0841,DTXSID60405032,DTXSID60405032,Compound_2776,Spectra_2776
2777,80466,CAS_RN: 80-46-6,4-tert-Amylphenol,CCC(C)(C)C1=CC=C(C=C1)O,"InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3",NRZWYNLTFLDQQX-UHFFFAOYSA-N,C11H16O,164.1201,DTXSID4021636,DTXSID4021636,Compound_2777,Spectra_2777
2778,101779,CAS_RN: 101-77-9,"4,4'-Methylenedianiline",C1=CC(=CC=C1CC2=CC=C(C=C2)N)N,"InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2",YBRVSVVVWCFQMG-UHFFFAOYSA-N,C13H14N2,198.1157,DTXSID3021277,DTXSID3021277,Compound_2778,Spectra_2778
2779,101804,CAS_RN: 101-80-4,"4,4'-Oxydianiline",C1=CC(=CC=C1N)OC2=CC=C(C=C2)N,"InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2",HLBLWEWZXPIGSM-UHFFFAOYSA-N,C12H12N2O,200.0950,DTXSID6045038,DTXSID6045038,Compound_2779,Spectra_2779
2780,344930956,CAS_RN: 344930-95-6,SSR69071,CC(C)C1=CC(=CC2=C1C(=O)N(S2(=O)=O)COC3=CC(=O)N4C=CC=C(C4=N3)OCCN5CCCCC5)OC,"InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3",DRZXDZYWZSKFDL-UHFFFAOYSA-N,C27H32N4O7S,556.1992,DTXSID4042206,DTXSID4042206,Compound_2780,Spectra_2780
2781,95830,CAS_RN: 95-83-0,"4-Chloro-1,2-diaminobenzene",C1=CC(=C(C=C1Cl)N)N,"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",BXIXXXYDDJVHDL-UHFFFAOYSA-N,C6H7ClN2,142.0298,DTXSID2026943,DTXSID2026943,Compound_2781,Spectra_2781
2782,742693385,CAS_RN: 742693-38-5,SSR504734,C1CCNC(C1)C(C2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)C(F)(F)F)Cl,"InChI=1S/C20H20ClF3N2O/c21-17-14(9-6-10-15(17)20(22,23)24)19(27)26-18(13-7-2-1-3-8-13)16-11-4-5-12-25-16/h1-3,6-10,16,18,25H,4-5,11-12H2,(H,26,27)",MEZRZVWPLXVLSO-UHFFFAOYSA-N,C20H20ClF3N2O,396.1216,DTXSID5032498,DTXSID5032498,Compound_2782,Spectra_2782
2783,59507,CAS_RN: 59-50-7,4-Chloro-3-methylphenol,CC1=C(C=CC(=C1)O)Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",CFKMVGJGLGKFKI-UHFFFAOYSA-N,C7H7ClO,142.0185,DTXSID8022036,DTXSID8022036,Compound_2783,Spectra_2783
2784,104405,CAS_RN: 104-40-5,4-Nonylphenol,CCCCCCCCCC1=CC=C(C=C1)O,"InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3",IGFHQQFPSIBGKE-UHFFFAOYSA-N,C15H24O,220.1827,DTXSID0041224,DTXSID0041224,Compound_2784,Spectra_2784
2785,NULL,CAS_RN: NULL,SSR103800,C1CN2CCC1C(C2)C(C3=CC=CC=C3)NC(=O)C4=C(C=CC(=C4Cl)C(F)(F)F)Cl,"InChI=1S/C22H21Cl2F3N2O/c23-17-7-6-16(22(25,26)27)19(24)18(17)21(30)28-20(14-4-2-1-3-5-14)15-12-29-10-8-13(15)9-11-29/h1-7,13,15,20H,8-12H2,(H,28,30)/t15-,20-/m1/s1",VUBUDJCRCAHMBH-FOIQADDNSA-N,C22H21Cl2F3N2O,456.0983,DTXSID4027236,DTXSID4027236,Compound_2785,Spectra_2785
2786,105624860,CAS_RN: 105624-86-0,5HPP-33,CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=C(C2=O)C=C(C=C3)O,"InChI=1S/C20H21NO3/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-19(23)16-9-8-13(22)10-17(16)20(21)24/h5-12,22H,1-4H3",LAKWINYVWJPHQW-UHFFFAOYSA-N,C20H21NO3,323.1521,DTXSID6048177,DTXSID6048177,Compound_2786,Spectra_2786
2787,NULL,CAS_RN: NULL,SR125047,COC1=CC=CC(=C1)C2=C(C=C(C=C2)C=CCN3CCCCCC3)Cl,"InChI=1S/C22H26ClNO/c1-25-20-10-6-9-19(17-20)21-12-11-18(16-22(21)23)8-7-15-24-13-4-2-3-5-14-24/h6-12,16-17H,2-5,13-15H2,1H3/b8-7-",ZDPINFKDQWCRTF-FPLPWBNLSA-N,C22H26ClNO,355.1703,DTXSID4024359,DTXSID4024359,Compound_2787,Spectra_2787
2788,155990208,CAS_RN: 155990-20-8,SR271425,CCN(CC)CCNC1=C2C(=C(C=C1)CNC=O)SC3=C(C2=O)C=C(C=C3)OC,"InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)",GWLFIMOOGVXSMZ-UHFFFAOYSA-N,C22H27N3O3S,413.1773,DTXSID7022049,DTXSID7022049,Compound_2788,Spectra_2788
2789,30560191,CAS_RN: 30560-19-1,Acephate,CC(=O)NP(=O)(OC)SC,"InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)",YASYVMFAVPKPKE-UHFFFAOYSA-N,C4H10NO3PS,183.0119,DTXSID0047290,DTXSID0047290,Compound_2789,Spectra_2789
2790,74051802,CAS_RN: 74051-80-2,Sethoxydim,CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC,"InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3/b17-14-",JEFHGYSGNIFAEY-VKAVYKQESA-N,C17H29NO3S,327.1868,DTXSID9026974,DTXSID9026974,Compound_2790,Spectra_2790
2791,NULL,CAS_RN: NULL,SAR115740,C1=CC(=CC(=C1)F)CN2C3=C(C=C(C=C3)F)C=C2C(=O)NC4=CC5=C(C=C4)NC=C5,"InChI=1S/C24H17F2N3O/c25-18-3-1-2-15(10-18)14-29-22-7-4-19(26)11-17(22)13-23(29)24(30)28-20-5-6-21-16(12-20)8-9-27-21/h1-13,27H,14H2,(H,28,30)",OCSHTBUKRNOLMC-UHFFFAOYSA-N,C24H17F2N3O,401.1340,DTXSID4026262,DTXSID4026262,Compound_2791,Spectra_2791
2792,648917139,CAS_RN: 648917-13-9,AVE 2865,C1CN(CCC1C(=O)O)C2=C(C=C(C=C2)F)NC(=O)NC(=O)C3=CC(=C(C=C3Cl)F)F,"InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)",KAJJGOCSAXKXBD-UHFFFAOYSA-N,C20H17ClF3N3O4,455.0860,DTXSID4021395,DTXSID4021395,Compound_2792,Spectra_2792
2793,108463,CAS_RN: 108-46-3,Resorcinol,C1=CC(=CC(=C1)O)O,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",GHMLBKRAJCXXBS-UHFFFAOYSA-N,C6H6O2,110.0368,DTXSID1044564,DTXSID1044564,Compound_2793,Spectra_2793
2794,95737681,CAS_RN: 95737-68-1,Pyriproxyfen,CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,"InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3",NHDHVHZZCFYRSB-UHFFFAOYSA-N,C20H19NO3,321.1365,DTXSID3026564,DTXSID3026564,Compound_2794,Spectra_2794
2795,22781233,CAS_RN: 22781-23-3,Bendiocarb,CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C,"InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)",XEGGRYVFLWGFHI-UHFFFAOYSA-N,C11H13NO4,223.0845,DTXSID3024368,DTXSID3024368,Compound_2795,Spectra_2795
2796,1861401,CAS_RN: 1861-40-1,Benfluralin,CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],"InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3",SMDHCQAYESWHAE-UHFFFAOYSA-N,C13H16F3N3O4,335.1093,-,-,Compound_2796,Spectra_2796
2797,85532758,CAS_RN: 85532-75-8,PK 11195,CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl,"InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3",RAVIZVQZGXBOQO-UHFFFAOYSA-N,C21H21ClN2O,352.1342,DTXSID1040742,DTXSID1040742,Compound_2797,Spectra_2797
2798,128639021,CAS_RN: 128639-02-1,Carfentrazone-ethyl,CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl,"InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3",MLKCGVHIFJBRCD-UHFFFAOYSA-N,C15H14Cl2F3N3O3,411.0364,DTXSID6020068,DTXSID6020068,Compound_2798,Spectra_2798
2799,207736058,CAS_RN: 207736-05-8,CI-1029,CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)N)C(C)C)O,"InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,30-31H,11-12,15-16,29H2,1-6H3/t28-/m0/s1",ZUBPKHVCBGWWGO-NDEPHWFRSA-N,C28H37NO4S,483.2443,DTXSID0041141,DTXSID0041141,Compound_2799,Spectra_2799
2800,104795688,CAS_RN: 104795-68-8,CI-959,CC(C)OC1=C(SC2=C1C=C(C=C2)OC)C(=O)NC3=NNN=N3,"InChI=1S/C14H15N5O3S/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14/h4-7H,1-3H3,(H2,15,16,17,18,19,20)",TVVXHFWWAYXBNC-UHFFFAOYSA-N,C14H15N5O3S,333.0896,DTXSID1020350,DTXSID1020350,Compound_2800,Spectra_2800
2801,NULL,CAS_RN: NULL,PharmaGSID 48172,C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O,"InChI=1S/C23H24N4O3S/c28-22-17-7-3-4-8-18(17)23(29)27(22)14-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26/h3-4,7-10H,1-2,5-6,11-15H2",QUKKMGJVXHURCY-UHFFFAOYSA-N,C23H24N4O3S,436.1569,DTXSID8021771,DTXSID8021771,Compound_2801,Spectra_2801
2802,4291638,CAS_RN: 4291-63-8,Cladribine,C1C(C(OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)O,"InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1",PTOAARAWEBMLNO-KVQBGUIXSA-N,C10H12ClN5O3,285.0629,DTXSID6022422,DTXSID6022422,Compound_2802,Spectra_2802
2803,1918021,CAS_RN: 1918-02-1,Picloram,C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N,"InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)",NQQVFXUMIDALNH-UHFFFAOYSA-N,C6H3Cl3N2O2,239.9260,DTXSID0021094,DTXSID0021094,Compound_2803,Spectra_2803
2804,120321,CAS_RN: 120-32-1,Clorophene,C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O,"InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2",NCKMMSIFQUPKCK-UHFFFAOYSA-N,C13H11ClO,218.0498,DTXSID1047368,DTXSID1047368,Compound_2804,Spectra_2804
2805,56724,CAS_RN: 56-72-4,Coumaphos,CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C,"InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3",BXNANOICGRISHX-UHFFFAOYSA-N,C14H16ClO5PS,362.0145,DTXSID5020283,DTXSID5020283,Compound_2805,Spectra_2805
2806,219714962,CAS_RN: 219714-96-2,Penoxsulam,COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC,"InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)",SYJGKVOENHZYMQ-UHFFFAOYSA-N,C16H14F5N5O5S,483.0636,-,-,Compound_2806,Spectra_2806
2807,145742285,CAS_RN: 145742-28-5,CP-122721,COC1=C(C=C(C=C1)OC(F)(F)F)CNC2CCCNC2C3=CC=CC=C3,"InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3",ZIWFCOIGUNPHPM-UHFFFAOYSA-N,C20H23F3N2O2,380.1712,DTXSID4021717,DTXSID4021717,Compound_2807,Spectra_2807
2808,214535770,CAS_RN: 214535-77-0,CP-457677,CC(C)(C1=CC=C(C=C1)CNC(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)F)O,"InChI=1S/C22H21FN2O3/c1-22(2,27)16-7-5-15(6-8-16)14-25-20(26)19-4-3-13-24-21(19)28-18-11-9-17(23)10-12-18/h3-13,27H,14H2,1-2H3,(H,25,26)",UHBUSMAHWHZQKS-UHFFFAOYSA-N,C22H21FN2O3,380.1536,DTXSID5033836,DTXSID5033836,Compound_2808,Spectra_2808
2809,290352282,CAS_RN: 290352-28-2,CP-634384,CC1=CC(=CC(=C1OC2=C3CCCC3=C(C=C2)O)C)NC(=O)C(=O)O,"InChI=1S/C19H19NO5/c1-10-8-12(20-18(22)19(23)24)9-11(2)17(10)25-16-7-6-15(21)13-4-3-5-14(13)16/h6-9,21H,3-5H2,1-2H3,(H,20,22)(H,23,24)",CEYPDXWCYTVSDN-UHFFFAOYSA-N,C19H19NO5,341.1263,DTXSID40873033,DTXSID40873033,Compound_2809,Spectra_2809
2810,872504,CAS_RN: 872-50-4,N-Methyl-2-pyrrolidone,CN1CCCC1=O,"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",SECXISVLQFMRJM-UHFFFAOYSA-N,C5H9NO,99.0684,DTXSID1046970,DTXSID1046970,Compound_2810,Spectra_2810
2811,676116044,CAS_RN: 676116-04-4,PD 0343701,CC1=C2C(=CC(=C1)CCN3CCN(CC3)C4=NSC5=CC=CC=C54)C(CC(=O)N2)(C)C,"InChI=1S/C25H30N4OS/c1-17-14-18(15-20-23(17)26-22(30)16-25(20,2)3)8-9-28-10-12-29(13-11-28)24-19-6-4-5-7-21(19)31-27-24/h4-7,14-15H,8-13,16H2,1-3H3,(H,26,30)",SRAQFALNAGNAQE-UHFFFAOYSA-N,C25H30N4OS,434.2140,DTXSID8047343,DTXSID8047343,Compound_2811,Spectra_2811
2812,67209,CAS_RN: 67-20-9,Nitrofurantoin,C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-],"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+",NXFQHRVNIOXGAQ-YCRREMRBSA-N,C8H6N4O5,238.0338,DTXSID8047347,DTXSID8047347,Compound_2812,Spectra_2812
2813,98953,CAS_RN: 98-95-3,Nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,LQNUZADURLCDLV-UHFFFAOYSA-N,C6H5NO2,123.0320,DTXSID8023846,DTXSID8023846,Compound_2813,Spectra_2813
2814,668981020,CAS_RN: 668981-02-0,CP-863187,CC(C)C1=NN=C2N1C=C(C=C2)C3=C(N=CO3)C4=C(C=CC(=C4)F)F,"InChI=1S/C18H14F2N4O/c1-10(2)18-23-22-15-6-3-11(8-24(15)18)17-16(21-9-25-17)13-7-12(19)4-5-14(13)20/h3-10H,1-2H3",UACOXBQBNWQWOK-UHFFFAOYSA-N,C18H14F2N4O,340.1136,DTXSID7058466,DTXSID7058466,Compound_2814,Spectra_2814
2815,445295045,CAS_RN: 445295-04-5,CP-671305,CC(C(=O)O)OC1=CC(=C(C=C1)CNC(=O)C2=C(N=CC=C2)OC3=CC4=C(C=C3)OCO4)F,"InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)",CNIGFESSDPOCKS-UHFFFAOYSA-N,C23H19FN2O7,454.1176,DTXSID1047366,DTXSID1047366,Compound_2815,Spectra_2815
2816,100378,CAS_RN: 100-37-8,"N,N-Diethylethanolamine",CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",BFSVOASYOCHEOV-UHFFFAOYSA-N,C6H15NO,117.1154,DTXSID5047376,DTXSID5047376,Compound_2816,Spectra_2816
2817,113136779,CAS_RN: 113136-77-9,Cyclanilide,C1CC1(C(=O)NC2=C(C=C(C=C2)Cl)Cl)C(=O)O,"InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)",GLWWLNJJJCTFMZ-UHFFFAOYSA-N,C11H9Cl2NO3,272.9959,DTXSID2021238,DTXSID2021238,Compound_2817,Spectra_2817
2818,99978,CAS_RN: 99-97-8,"N,N,4-Trimethylaniline",CC1=CC=C(C=C1)N(C)C,"InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3",GYVGXEWAOAAJEU-UHFFFAOYSA-N,C9H13N,135.1048,DTXSID1032640,DTXSID1032640,Compound_2818,Spectra_2818
2819,139139,CAS_RN: 139-13-9,Nitrilotriacetic acid,C(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",MGFYIUFZLHCRTH-UHFFFAOYSA-N,C6H9NO6,191.0430,DTXSID9032327,DTXSID9032327,Compound_2819,Spectra_2819
2820,4376185,CAS_RN: 4376-18-5,Monomethyl phthalate,COC(=O)C1=CC=CC=C1C(=O)O,"InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)",FNJSWIPFHMKRAT-UHFFFAOYSA-N,C9H8O4,180.0423,DTXSID3023899,DTXSID3023899,Compound_2820,Spectra_2820
2821,131704,CAS_RN: 131-70-4,Monobutyl phthalate,CCCCOC(=O)C1=CC=CC=C1C(=O)O,"InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)",YZBOVSFWWNVKRJ-UHFFFAOYSA-N,C12H14O4,222.0892,DTXSID7041097,DTXSID7041097,Compound_2821,Spectra_2821
2822,105997,CAS_RN: 105-99-7,Dibutyl hexanedioate,CCCCOC(=O)CCCCC(=O)OCCCC,"InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3",XTJFFFGAUHQWII-UHFFFAOYSA-N,C14H26O4,258.1831,DTXSID4032532,DTXSID4032532,Compound_2822,Spectra_2822
2823,1634782,CAS_RN: 1634-78-2,Malaoxon,CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC,"InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3",WSORODGWGUUOBO-UHFFFAOYSA-N,C10H19O7PS,314.0589,DTXSID8047262,DTXSID8047262,Compound_2823,Spectra_2823
2824,120558,CAS_RN: 120-55-8,Diethyleneglycol dibenzoate,C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2,"InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2",NXQMCAOPTPLPRL-UHFFFAOYSA-N,C18H18O5,314.1154,DTXSID3047269,DTXSID3047269,Compound_2824,Spectra_2824
2825,42509808,CAS_RN: 42509-80-8,Isazofos,CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C,"InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3",XRHGWAGWAHHFLF-UHFFFAOYSA-N,C9H17ClN3O3PS,313.0417,DTXSID6048173,DTXSID6048173,Compound_2825,Spectra_2825
2826,56531,CAS_RN: 56-53-1,Diethylstilbestrol,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+",RGLYKWWBQGJZGM-ISLYRVAYSA-N,C18H20O2,268.1463,DTXSID8022828,DTXSID8022828,Compound_2826,Spectra_2826
2827,81335377,CAS_RN: 81335-37-7,Imazaquin,CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C,"InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)",CABMTIJINOIHOD-UHFFFAOYSA-N,C17H17N3O3,311.1270,DTXSID1021160,DTXSID1021160,Compound_2827,Spectra_2827
2828,83657243,CAS_RN: 83657-24-3,Diniconazole,CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O,"InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+",FBOUIAKEJMZPQG-AWNIVKPZSA-N,C15H17Cl2N3O,325.0749,DTXSID5020154,DTXSID5020154,Compound_2828,Spectra_2828
2829,NULL,CAS_RN: NULL,HMR 1171,CCN(CC)C(=O)C1=CC(=C(C=C1N(CC)CCN(C)C)N2CCC(CC2)C3=CC=CC=C3)S(=O)(=O)CC4=CC=CC=C4,"InChI=1S/C35H48N4O3S/c1-6-37(7-2)35(40)31-25-34(43(41,42)27-28-15-11-9-12-16-28)33(26-32(31)38(8-3)24-23-36(4)5)39-21-19-30(20-22-39)29-17-13-10-14-18-29/h9-18,25-26,30H,6-8,19-24,27H2,1-5H3",AUEUBSJNKBZSKK-UHFFFAOYSA-N,C35H48N4O3S,604.3447,DTXSID2020347,DTXSID2020347,Compound_2829,Spectra_2829
2830,112005,CAS_RN: 112-00-5,Dodecyltrimethylammonium,CCCCCCCCCCCC[N+](C)(C)C,"InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1",VICYBMUVWHJEFT-UHFFFAOYSA-N,C15H34N,228.2691,DTXSID0034803,DTXSID0034803,Compound_2830,Spectra_2830
2831,78587050,CAS_RN: 78587-05-0,Hexythiazox,CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl,"InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1",XGWIJUOSCAQSSV-XHDPSFHLSA-N,C17H21ClN2O2S,352.1012,-,-,Compound_2831,Spectra_2831
2832,361343193,CAS_RN: 361343-19-3,Elzasonan,CN1CCN(CC1)C2=CC=CC=C2C=C3C(=O)N(CCS3)C4=CC(=C(C=C4)Cl)Cl,"InChI=1S/C22H23Cl2N3OS/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17/h2-7,14-15H,8-13H2,1H3/b21-14-",LHYMPSWMHXUWSK-STZFKDTASA-N,C22H23Cl2N3OS,447.0939,DTXSID2047278,DTXSID2047278,Compound_2832,Spectra_2832
2833,548629,CAS_RN: 548-62-9,Gentian violet,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C,"InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1",LGLFFNDHMLKUMI-UHFFFAOYSA-N,C25H30N3,372.2440,DTXSID7047306,DTXSID7047306,Compound_2833,Spectra_2833
2834,141112290,CAS_RN: 141112-29-0,Isoxaflutole,CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3,"InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3",OYIKARCXOQLFHF-UHFFFAOYSA-N,C15H12F3NO4S,359.0439,DTXSID6020856,DTXSID6020856,Compound_2834,Spectra_2834
2835,131807573,CAS_RN: 131807-57-3,Famoxadone,CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,"InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3",PCCSBWNGDMYFCW-UHFFFAOYSA-N,C22H18N2O4,374.1267,DTXSID3047392,DTXSID3047392,Compound_2835,Spectra_2835
2836,111148,CAS_RN: 111-14-8,Heptanoic acid,CCCCCCC(=O)O,"InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)",MNWFXJYAOYHMED-UHFFFAOYSA-N,C7H14O2,130.0994,-,-,Compound_2836,Spectra_2836
2837,60168889,CAS_RN: 60168-88-9,Fenarimol,C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,"InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H",NHOWDZOIZKMVAI-UHFFFAOYSA-N,C17H12Cl2N2O,330.0327,DTXSID3020964,DTXSID3020964,Compound_2837,Spectra_2837
2838,68157608,CAS_RN: 68157-60-8,Forchlorfenuron,C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl,"InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)",GPXLRLUVLMHHIK-UHFFFAOYSA-N,C12H10ClN3O,247.0512,DTXSID0047294,DTXSID0047294,Compound_2838,Spectra_2838
2839,114369436,CAS_RN: 114369-43-6,Fenbuconazole,C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,"InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2",RQDJADAKIFFEKQ-UHFFFAOYSA-N,C19H17ClN4,336.1142,-,-,Compound_2839,Spectra_2839
2840,66332965,CAS_RN: 66332-96-5,Flutolanil,CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,"InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)",PTCGDEVVHUXTMP-UHFFFAOYSA-N,C17H16F3NO2,323.1133,DTXSID5021837,DTXSID5021837,Compound_2840,Spectra_2840
2841,120068373,CAS_RN: 120068-37-3,Fipronil,C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,"InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2",ZOCSXAVNDGMNBV-UHFFFAOYSA-N,C12H4Cl2F6N4OS,435.9387,DTXSID5032600,DTXSID5032600,Compound_2841,Spectra_2841
2842,131341861,CAS_RN: 131341-86-1,Fludioxonil,C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,"InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H",MUJOIMFVNIBMKC-UHFFFAOYSA-N,C12H6F2N2O2,248.0397,DTXSID0021832,DTXSID0021832,Compound_2842,Spectra_2842
2843,361377299,CAS_RN: 361377-29-9,Fluoxastrobin,CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4,"InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+",UFEODZBUAFNAEU-NLRVBDNBSA-N,C21H16ClFN4O5,458.0793,DTXSID6020939,DTXSID6020939,Compound_2843,Spectra_2843
2844,2243621,CAS_RN: 2243-62-1,"1,5-Naphthalenediamine",C1=CC2=C(C=CC=C2N)C(=C1)N,"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",KQSABULTKYLFEV-UHFFFAOYSA-N,C10H10N2,158.0844,DTXSID9040001,DTXSID9040001,Compound_2844,Spectra_2844
2845,81072,CAS_RN: 81-07-2,Saccharin,C1=CC=C2C(=C1)C(=O)NS2(=O)=O,"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",CVHZOJJKTDOEJC-UHFFFAOYSA-N,C7H5NO3S,182.9990,DTXSID4040002,DTXSID4040002,Compound_2845,Spectra_2845
2846,1478611,CAS_RN: 1478-61-1,Bisphenol AF,C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O,"InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H",ZFVMWEVVKGLCIJ-UHFFFAOYSA-N,C15H10F6O2,336.0585,DTXSID2021866,DTXSID2021866,Compound_2846,Spectra_2846
2847,79947,CAS_RN: 79-94-7,Tetrabromobisphenol A,CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br,"InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3",VEORPZCZECFIRK-UHFFFAOYSA-N,C15H12Br4O2,539.7571,DTXSID9020790,DTXSID9020790,Compound_2847,Spectra_2847
2848,1300727,CAS_RN: 1300-72-7,Xylenesulfonate,CC1=C(C=C(C=C1)S(=O)(=O)O)C,"InChI=1S/C8H10O3S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)",WYCOJIVDCGJKDB-UHFFFAOYSA-N,C8H10O3S,186.0351,DTXSID0026967,DTXSID0026967,Compound_2848,Spectra_2848
2849,6344678,CAS_RN: 6344-67-8,3-Hydroxyfluorene,C1C2=C(C=C(C=C2)O)C3=CC=CC=C31,"InChI=1S/C13H10O/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8,14H,7H2",PVUBSZGNXLNTLX-UHFFFAOYSA-N,C13H10O,182.0732,DTXSID7034676,DTXSID7034676,Compound_2849,Spectra_2849
2850,99718,CAS_RN: 99-71-8,4-sec-Butylphenol,CCC(C)C1=CC=C(C=C1)O,"InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3",ZUTYZAFDFLLILI-UHFFFAOYSA-N,C10H14O,150.1045,DTXSID3020465,DTXSID3020465,Compound_2850,Spectra_2850
2851,41481667,CAS_RN: 41481-66-7,"4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]",C=CCC1=C(C=CC(=C1)S(=O)(=O)C2=CC(=C(C=C2)O)CC=C)O,"InChI=1S/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2",MTMKZABGIQJAEX-UHFFFAOYSA-N,C18H18O4S,330.0926,DTXSID3024152,DTXSID3024152,Compound_2851,Spectra_2851
2852,54626,CAS_RN: 54-62-6,Aminopterin,C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N,"InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)",TVZGACDUOSZQKY-UHFFFAOYSA-N,C19H20N8O5,440.1557,DTXSID2040363,DTXSID2040363,Compound_2852,Spectra_2852
2853,68694111,CAS_RN: 68694-11-1,Triflumizole,CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2,"InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+",HSMVPDGQOIQYSR-KGENOOAVSA-N,C15H15ClF3N3O,345.0856,DTXSID6047367,DTXSID6047367,Compound_2853,Spectra_2853
2854,112281773,CAS_RN: 112281-77-3,Tetraconazole,C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F,"InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2",LQDARGUHUSPFNL-UHFFFAOYSA-N,C13H11Cl2F4N3O,371.0215,DTXSID4045008,DTXSID4045008,Compound_2854,Spectra_2854
2855,1987504,CAS_RN: 1987-50-4,4-Heptylphenol,CCCCCCCC1=CC=C(C=C1)O,"InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3",KNDDEFBFJLKPFE-UHFFFAOYSA-N,C13H20O,192.1514,DTXSID7024299,DTXSID7024299,Compound_2855,Spectra_2855
2856,67301,CAS_RN: 67-30-1,Tetrac,C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)O,"InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)",PPJYSSNKSXAVDB-UHFFFAOYSA-N,C14H8I4O4,747.6602,DTXSID7047277,DTXSID7047277,Compound_2856,Spectra_2856
2857,136776,CAS_RN: 136-77-6,4-Hexylresorcinol,CCCCCCC1=C(C=C(C=C1)O)O,"InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3",WFJIVOKAWHGMBH-UHFFFAOYSA-N,C12H18O2,194.1307,DTXSID10873000,DTXSID10873000,Compound_2857,Spectra_2857
2858,100016,CAS_RN: 100-01-6,4-Nitroaniline,C1=CC(=CC=C1N)[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",TYMLOMAKGOJONV-UHFFFAOYSA-N,C6H6N2O2,138.0429,DTXSID5034723,DTXSID5034723,Compound_2858,Spectra_2858
2859,10540291,CAS_RN: 10540-29-1,Tamoxifen,CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3,"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-",NKANXQFJJICGDU-QPLCGJKRSA-N,C26H29NO,371.2249,DTXSID8034588,DTXSID8034588,Compound_2859,Spectra_2859
2860,2835952,CAS_RN: 2835-95-2,5-Amino-2-methylphenol,CC1=C(C=C(C=C1)N)O,"InChI=1S/C7H9NO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,8H2,1H3",DBFYESDCPWWCHN-UHFFFAOYSA-N,C7H9NO,123.0684,DTXSID2021600,DTXSID2021600,Compound_2860,Spectra_2860
2861,484173,CAS_RN: 484-17-3,9-Phenanthrol,C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O,"InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H",DZKIUEHLEXLYKM-UHFFFAOYSA-N,C14H10O,194.0732,DTXSID2032390,DTXSID2032390,Compound_2861,Spectra_2861
2862,834128,CAS_RN: 834-12-8,Ametryn,CCNC1=NC(=NC(=N1)SC)NC(C)C,"InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",RQVYBGPQFYCBGX-UHFFFAOYSA-N,C9H17N5S,227.1205,DTXSID1034634,DTXSID1034634,Compound_2862,Spectra_2862
2863,92875,CAS_RN: 92-87-5,Benzidine,C1=CC(=CC=C1C2=CC=C(C=C2)N)N,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",HFACYLZERDEVSX-UHFFFAOYSA-N,C12H12N2,184.1000,DTXSID8032548,DTXSID8032548,Compound_2863,Spectra_2863
2864,69327760,CAS_RN: 69327-76-0,Buprofezin,CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,"InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-",PRLVTUNWOQKEAI-VKAVYKQESA-N,C16H23N3OS,305.1562,DTXSID8024109,DTXSID8024109,Compound_2864,Spectra_2864
2865,134605644,CAS_RN: 134605-64-4,Butafenacil,CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl,"InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3",JEDYYFXHPAIBGR-UHFFFAOYSA-N,C20H18ClF3N2O6,474.0805,DTXSID4034609,DTXSID4034609,Compound_2865,Spectra_2865
2866,94268,CAS_RN: 94-26-8,Butylparaben,CCCCOC(=O)C1=CC=C(C=C1)O,"InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3",QFOHBWFCKVYLES-UHFFFAOYSA-N,C11H14O3,194.0943,DTXSID2032398,DTXSID2032398,Compound_2866,Spectra_2866
2867,105602,CAS_RN: 105-60-2,Caprolactam,C1CCC(=O)NCC1,"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)",JBKVHLHDHHXQEQ-UHFFFAOYSA-N,C6H11NO,113.0841,DTXSID2034625,DTXSID2034625,Compound_2867,Spectra_2867
2868,10605217,CAS_RN: 10605-21-7,Carbendazim,COC(=O)NC1=NC2=CC=CC=C2N1,"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",TWFZGCMQGLPBSX-UHFFFAOYSA-N,C9H9N3O2,191.0695,DTXSID3020916,DTXSID3020916,Compound_2868,Spectra_2868
2869,179465715,CAS_RN: 179465-71-5,CJ-013790,C1C(C=CC1OC2=CC=CC(=C2)OC3=CC=C(C=C3)F)N(C(=O)N)O,"InChI=1S/C18H17FN2O4/c19-12-4-7-14(8-5-12)24-15-2-1-3-16(11-15)25-17-9-6-13(10-17)21(23)18(20)22/h1-9,11,13,17,23H,10H2,(H2,20,22)/t13-,17+/m1/s1",CJFQUWMJNVTKDJ-DYVFJYSZSA-N,C18H17FN2O4,344.1172,DTXSID5021251,DTXSID5021251,Compound_2869,Spectra_2869
2870,289716945,CAS_RN: 289716-94-5,CP-607366,CNCC1=C(C=CC(=C1)F)OC2=CC(=C(C=C2)Cl)Cl,"InChI=1S/C14H12Cl2FNO/c1-18-8-9-6-10(17)2-5-14(9)19-11-3-4-12(15)13(16)7-11/h2-7,18H,8H2,1H3",FQEBOQLYHASAOY-UHFFFAOYSA-N,C14H12Cl2FNO,299.0280,DTXSID7037717,DTXSID7037717,Compound_2870,Spectra_2870
2871,712505,CAS_RN: 712-50-5,Cyclohexyl phenyl ketone,C1CCC(CC1)C(=O)C2=CC=CC=C2,"InChI=1S/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2",BMFYCFSWWDXEPB-UHFFFAOYSA-N,C13H16O,188.1201,DTXSID1026081,DTXSID1026081,Compound_2871,Spectra_2871
2872,66215278,CAS_RN: 66215-27-8,Cyromazine,C1CC1NC2=NC(=NC(=N2)N)N,"InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)",LVQDKIWDGQRHTE-UHFFFAOYSA-N,C6H10N6,166.0967,DTXSID7048031,DTXSID7048031,Compound_2872,Spectra_2872
2873,27138314,CAS_RN: 27138-31-4,Dipropyleneglycol dibenzoate,CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2,"InChI=1S/C20H22O5/c1-15(24-19(21)17-9-5-3-6-10-17)13-23-14-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3",IZYUWBATGXUSIK-UHFFFAOYSA-N,C20H22O5,342.1467,DTXSID9047540,DTXSID9047540,Compound_2873,Spectra_2873
2874,153233911,CAS_RN: 153233-91-1,Etoxazole,CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F,"InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3",IXSZQYVWNJNRAL-UHFFFAOYSA-N,C21H23F2NO2,359.1697,DTXSID7022332,DTXSID7022332,Compound_2874,Spectra_2874
2875,298198524,CAS_RN: 298198-52-4,SSR180711,C1CN2CCC1N(CC2)C(=O)OC3=CC=C(C=C3)Br,"InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2",RXLOZRCLQMJJLC-UHFFFAOYSA-N,C14H17BrN2O2,324.0473,DTXSID9047598,DTXSID9047598,Compound_2875,Spectra_2875
2876,NULL,CAS_RN: NULL,SSR126768,CCN(CC1=CN=CC=C1)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C,"InChI=1S/C33H31Cl2N3O4/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4/h6-18H,5,19-20H2,1-4H3/t33-/m0/s1",UENRBNCNIZQNTR-XIFFEERXSA-N,C33H31Cl2N3O4,603.1692,-,-,Compound_2876,Spectra_2876
2877,34014181,CAS_RN: 34014-18-1,Tebuthiuron,CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC,"InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)",HBPDKDSFLXWOAE-UHFFFAOYSA-N,C9H16N4OS,228.1045,DTXSID2032500,DTXSID2032500,Compound_2877,Spectra_2877
2878,NULL,CAS_RN: NULL,SB236057A,CCN1CCC2(CC1)COC3=CC4=C(C=C23)N(CC4)C(=O)C5=CC=C(C=C5)C6=C(C=C(C=C6)C7=NN=C(O7)C)C,"InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3",WXAKEEQOWUHGCI-UHFFFAOYSA-N,C33H34N4O3,534.2631,DTXSID8034956,DTXSID8034956,Compound_2878,Spectra_2878
2879,13292461,CAS_RN: 13292-46-1,Rifampicin,CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",FZYOVNIOYYPUPY-ZTWDQPHTSA-N,C43H58N4O12,822.4051,DTXSID2037714,DTXSID2037714,Compound_2879,Spectra_2879
2880,94133,CAS_RN: 94-13-3,Propylparaben,CCCOC(=O)C1=CC=C(C=C1)O,"InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3",QELSKZZBTMNZEB-UHFFFAOYSA-N,C10H12O3,180.0786,DTXSID5048186,DTXSID5048186,Compound_2880,Spectra_2880
2881,145026819,CAS_RN: 145026-81-9,Propoxycarbazone,CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC,"InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)",JTHMVYBOQLDDIY-UHFFFAOYSA-N,C15H18N4O7S,398.0896,DTXSID1020699,DTXSID1020699,Compound_2881,Spectra_2881
2882,97530,CAS_RN: 97-53-0,Eugenol,COC1=C(C=CC(=C1)CC=C)O,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3",RRAFCDWBNXTKKO-UHFFFAOYSA-N,C10H12O2,164.0837,DTXSID8020961,DTXSID8020961,Compound_2882,Spectra_2882
2883,84162,CAS_RN: 84-16-2,meso-Hexestrol,CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O,"InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+",PBBGSZCBWVPOOL-HDICACEKSA-N,C18H22O2,270.1620,DTXSID1034187,DTXSID1034187,Compound_2883,Spectra_2883
2884,71751412,CAS_RN: 71751-41-2,Avermectin B1a,CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C,"InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",RRZXIRBKKLTSOM-XPNPUAGNSA-N,C48H72O14,872.4922,DTXSID9024489,DTXSID9024489,Compound_2884,Spectra_2884
2885,120070,CAS_RN: 120-07-0,N-Phenyldiethanolamine,C1=CC=C(C=C1)N(CCO)CCO,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",OJPDDQSCZGTACX-UHFFFAOYSA-N,C10H15NO2,181.1103,DTXSID9047592,DTXSID9047592,Compound_2885,Spectra_2885
2886,2403885,CAS_RN: 2403-88-5,"2,2,6,6-Tetramethyl-4-piperidinol",CC1(CC(CC(N1)(C)C)O)C,"InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3",VDVUCLWJZJHFAV-UHFFFAOYSA-N,C9H19NO,157.1467,DTXSID1023869,DTXSID1023869,Compound_2886,Spectra_2886
2887,709988,CAS_RN: 709-98-8,Propanil,CCC(=O)NC1=CC(=C(C=C1)Cl)Cl,"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)",LFULEKSKNZEWOE-UHFFFAOYSA-N,C9H9Cl2NO,217.0061,DTXSID2020137,DTXSID2020137,Compound_2887,Spectra_2887
2888,32809168,CAS_RN: 32809-16-8,Procymidone,CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,"InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3",QXJKBPAVAHBARF-UHFFFAOYSA-N,C13H11Cl2NO2,283.0167,-,-,Compound_2888,Spectra_2888
2889,2310170,CAS_RN: 2310-17-0,Phosalone,CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,"InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3",IOUNQDKNJZEDEP-UHFFFAOYSA-N,C12H15ClNO4PS2,366.9869,DTXSID9034365,DTXSID9034365,Compound_2889,Spectra_2889
2890,81903,CAS_RN: 81-90-3,Phenolphthalin,C1=CC=C(C(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C(=O)O,"InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)",FFFPYJTVNSSLBQ-UHFFFAOYSA-N,C20H16O4,320.1049,DTXSID3020209,DTXSID3020209,Compound_2890,Spectra_2890
2891,501027492,CAS_RN: 501027-49-2,PD-0333941,CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC4=C3C=CN4CCC(=O)O,"InChI=1S/C23H22N2O4/c1-16-19(24-23(29-16)17-6-3-2-4-7-17)12-15-28-21-9-5-8-20-18(21)10-13-25(20)14-11-22(26)27/h2-10,13H,11-12,14-15H2,1H3,(H,26,27)",OMSPUVWUIHNYCS-UHFFFAOYSA-N,C23H22N2O4,390.1580,DTXSID4020240,DTXSID4020240,Compound_2891,Spectra_2891
2892,797637,CAS_RN: 797-63-7,Norgestrel,CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17?,18?,19?,20-,21-/m0/s1",WWYNJERNGUHSAO-RYHLCRTJSA-N,C21H28O2,312.2089,DTXSID4024729,DTXSID4024729,Compound_2892,Spectra_2892
2893,112050,CAS_RN: 112-05-0,Nonanoic acid,CCCCCCCCC(=O)O,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",FBUKVWPVBMHYJY-UHFFFAOYSA-N,C9H18O2,158.1307,DTXSID2047303,DTXSID2047303,Compound_2893,Spectra_2893
2894,201611929,CAS_RN: 201611-92-9,4-Cyano-4-(thiobenzoylthio)pentanoic acid,CC(CCC(=O)O)(C#N)SC(=S)C1=CC=CC=C1,"InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)",YNKQCPNHMVAWHN-UHFFFAOYSA-N,C13H13NO2S2,279.0388,DTXSID6047280,DTXSID6047280,Compound_2894,Spectra_2894
2895,103695,CAS_RN: 103-69-5,N-Ethylaniline,CCNC1=CC=CC=C1,"InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3",OJGMBLNIHDZDGS-UHFFFAOYSA-N,C8H11N,121.0891,DTXSID5048182,DTXSID5048182,Compound_2895,Spectra_2895
2896,129299907,CAS_RN: 129299-90-7,Fabesetron,CC1=C2CCC(C(=O)N2C3=CC=CC=C13)CC4=C(NC=N4)C,"InChI=1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/t13-/m1/s1",AEKQMJRJRAHOAP-CYBMUJFWSA-N,C18H19N3O,293.1528,DTXSID6023999,DTXSID6023999,Compound_2896,Spectra_2896
2897,161326347,CAS_RN: 161326-34-7,Fenamidone,CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1",LMVPQMGRYSRMIW-KRWDZBQOSA-N,C17H17N3OS,311.1092,DTXSID6027921,DTXSID6027921,Compound_2897,Spectra_2897
2898,4959175,CAS_RN: 4959-17-5,7-Aminoclonazepam,C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3Cl,"InChI=1S/C15H12ClN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20)",HEFRPWRJTGLSSV-UHFFFAOYSA-N,C15H12ClN3O,285.0669,DTXSID8034586,DTXSID8034586,Compound_2898,Spectra_2898
2899,18683915,CAS_RN: 18683-91-5,Ambroxol,C1CC(CCC1NCC2=CC(=CC(=C2N)Br)Br)O,"InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2",JBDGDEWWOUBZPM-UHFFFAOYSA-N,C13H18Br2N2O,375.9786,DTXSID2047359,DTXSID2047359,Compound_2899,Spectra_2899
2900,77021,CAS_RN: 77-02-1,Aprobarbital,CC(C)C1(C(=O)NC(=O)NC1=O)CC=C,"InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)",UORJNBVJVRLXMQ-UHFFFAOYSA-N,C10H14N2O3,210.1004,DTXSID80873198,DTXSID80873198,Compound_2900,Spectra_2900
2901,129722129,CAS_RN: 129722-12-9,Aripiprazole,C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl,"InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)",CEUORZQYGODEFX-UHFFFAOYSA-N,C23H27Cl2N3O2,447.1480,DTXSID3024316,DTXSID3024316,Compound_2901,Spectra_2901
2902,4959164,CAS_RN: 4959-16-4,7-Aminonimetazepam,CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3,"InChI=1S/C16H15N3O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10,17H2,1H3",OALPQSAJOMDTDB-UHFFFAOYSA-N,C16H15N3O,265.1215,DTXSID0047321,DTXSID0047321,Compound_2902,Spectra_2902
2903,82110723,CAS_RN: 82110-72-3,Fenoxaprop-ethyl,CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl,"InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3",PQKBPHSEKWERTG-UHFFFAOYSA-N,C18H16ClNO5,361.0717,-,-,Compound_2903,Spectra_2903
2904,79241466,CAS_RN: 79241-46-6,Fluazifop-P-butyl,CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,"InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3",VAIZTNZGPYBOGF-UHFFFAOYSA-N,C19H20F3NO4,383.1344,DTXSID4022527,DTXSID4022527,Compound_2904,Spectra_2904
2905,103361097,CAS_RN: 103361-09-7,Flumioxazin,C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F,"InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2",FOUWCSDKDDHKQP-UHFFFAOYSA-N,C19H15FN2O4,354.1016,DTXSID8037704,DTXSID8037704,Compound_2905,Spectra_2905
2906,13311847,CAS_RN: 13311-84-7,Flutamide,CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F,"InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)",MKXKFYHWDHIYRV-UHFFFAOYSA-N,C11H11F3N2O3,276.0722,DTXSID9020617,DTXSID9020617,Compound_2906,Spectra_2906
2907,113484,CAS_RN: 113-48-4,MGK 264,CCCCC(CC)CN1C(=O)C2C3CC(C2C1=O)C=C3,"InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3",WLLGXSLBOPFWQV-UHFFFAOYSA-N,C17H25NO2,275.1885,DTXSID2022381,DTXSID2022381,Compound_2907,Spectra_2907
2908,2528167,CAS_RN: 2528-16-7,Monobenzyl phthalate,C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O,"InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)",XIKIUQUXDNHBFR-UHFFFAOYSA-N,C15H12O4,256.0736,DTXSID9058238,DTXSID9058238,Compound_2908,Spectra_2908
2909,22259309,CAS_RN: 22259-30-9,Formetanate,CNC(=O)OC1=CC=CC(=C1)N=CN(C)C,"InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)",RMFNNCGOSPBBAD-UHFFFAOYSA-N,C11H15N3O2,221.1164,DTXSID5021962,DTXSID5021962,Compound_2909,Spectra_2909
2910,10265926,CAS_RN: 10265-92-6,Methamidophos,COP(=O)(N)SC,"InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)",NNKVPIKMPCQWCG-UHFFFAOYSA-N,C2H8NO2PS,141.0013,DTXSID3029655,DTXSID3029655,Compound_2910,Spectra_2910
2911,98886443,CAS_RN: 98886-44-3,Fosthiazate,CCC(C)SP(=O)(N1CCSC1=O)OCC,"InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3",DUFVKSUJRWYZQP-UHFFFAOYSA-N,C9H18NO3PS2,283.0466,DTXSID8022111,DTXSID8022111,Compound_2911,Spectra_2911
2912,151506444,CAS_RN: 151506-44-4,FR140423,COC1=CC=C(C=C1)N2C(=CC(=N2)C(F)F)C3=CC=C(C=C3)S(=O)C,"InChI=1S/C18H16F2N2O2S/c1-24-14-7-5-13(6-8-14)22-17(11-16(21-22)18(19)20)12-3-9-15(10-4-12)25(2)23/h3-11,18H,1-2H3",JJAPPCJXQFKMJL-UHFFFAOYSA-N,C18H16F2N2O2S,362.0901,DTXSID9033923,DTXSID9033923,Compound_2912,Spectra_2912
2913,110235477,CAS_RN: 110235-47-7,Mepanipyrim,CC#CC1=CC(=NC(=N1)NC2=CC=CC=C2)C,"InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)",CIFWZNRJIBNXRE-UHFFFAOYSA-N,C14H13N3,223.1109,DTXSID1024259,DTXSID1024259,Compound_2913,Spectra_2913
2914,4376209,CAS_RN: 4376-20-9,Mono(2-ethylhexyl) phthalate (MEHP),CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O,"InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)",DJDSLBVSSOQSLW-UHFFFAOYSA-N,C16H22O4,278.1518,DTXSID5022439,DTXSID5022439,Compound_2914,Spectra_2914
2915,82558507,CAS_RN: 82558-50-7,Isoxaben,CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC,"InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)",PMHURSZHKKJGBM-UHFFFAOYSA-N,C18H24N2O4,332.1736,DTXSID2047307,DTXSID2047307,Compound_2915,Spectra_2915
2916,119515387,CAS_RN: 119515-38-7,Icaridin,CCC(C)OC(=O)N1CCCCC1CCO,"InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3",QLHULAHOXSSASE-UHFFFAOYSA-N,C12H23NO3,229.1678,-,-,Compound_2916,Spectra_2916
2917,36734197,CAS_RN: 36734-19-7,Iprodione,CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl,"InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)",ONUFESLQCSAYKA-UHFFFAOYSA-N,C13H13Cl2N3O3,329.0334,DTXSID3021641,DTXSID3021641,Compound_2917,Spectra_2917
2918,51309,CAS_RN: 51-30-9,Isoprenaline,CC(C)NCC(C1=CC(=C(C=C1)O)O)O,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3",JWZZKOKVBUJMES-UHFFFAOYSA-N,C11H17NO3,211.1208,DTXSID20432869,DTXSID20432869,Compound_2918,Spectra_2918
2919,127308821,CAS_RN: 127308-82-1,Zamifenacin,C1CC(CN(C1)CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5,"InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2/t24-/m1/s1",BDNFQGRSKSQXRI-XMMPIXPASA-N,C27H29NO3,415.2147,DTXSID1025271,DTXSID1025271,Compound_2919,Spectra_2919
2920,528041,CAS_RN: 528-04-1,UDP-N-acetylglucosamine,CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1",LFTYTUAZOPRMMI-CFRASDGPSA-N,C17H27N3O17P2,607.0816,DTXSID2048169,DTXSID2048169,Compound_2920,Spectra_2920
2921,97322877,CAS_RN: 97322-87-7,Troglitazone,CC1=C(C(=C2CCC(OC2=C1C)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C)O,"InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)",GXPHKUHSUJUWKP-UHFFFAOYSA-N,C24H27NO5S,441.1610,DTXSID2034590,DTXSID2034590,Compound_2921,Spectra_2921
2922,115968,CAS_RN: 115-96-8,Tris(2-chloroethyl) phosphate,C(CCl)OP(=O)(OCCCl)OCCCl,"InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2",HQUQLFOMPYWACS-UHFFFAOYSA-N,C6H12Cl3O4P,283.9539,DTXSID90197913,DTXSID90197913,Compound_2922,Spectra_2922
2923,52686,CAS_RN: 52-68-6,Trichlorfon,COP(=O)(C(C(Cl)(Cl)Cl)O)OC,"InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3",NFACJZMKEDPNKN-UHFFFAOYSA-N,C4H8Cl3O4P,255.9226,-,-,Compound_2923,Spectra_2923
2924,117718602,CAS_RN: 117718-60-2,Thiazopyr,CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2,"InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3",YIJZJEYQBAAWRJ-UHFFFAOYSA-N,C16H17F5N2O2S,396.0931,DTXSID8022616,DTXSID8022616,Compound_2924,Spectra_2924
2925,NULL,CAS_RN: NULL,SSR146977,CN(C)C(=O)NC1(CCN(CC1)CCCC2(CCCN(C2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5,"InChI=1S/C35H42Cl2N4O2/c1-39(2)33(43)38-35(28-13-7-4-8-14-28)19-23-40(24-20-35)21-9-17-34(29-15-16-30(36)31(37)25-29)18-10-22-41(26-34)32(42)27-11-5-3-6-12-27/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3,(H,38,43)/t34-/m1/s1",XWPBINGFFFZAOZ-UUWRZZSWSA-N,C35H42Cl2N4O2,620.2685,DTXSID3046083,DTXSID3046083,Compound_2925,Spectra_2925
2926,82640048,CAS_RN: 82640-04-8,Raloxifene,C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O,"InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2",GZUITABIAKMVPG-UHFFFAOYSA-N,C28H27NO4S,473.1661,DTXSID40632349,DTXSID40632349,Compound_2926,Spectra_2926
2927,838880,CAS_RN: 838-88-0,"4,4'-Methylenebis(2-methylaniline)",CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,"InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3",WECDUOXQLAIPQW-UHFFFAOYSA-N,C15H18N2,226.1470,DTXSID2032392,DTXSID2032392,Compound_2927,Spectra_2927
2928,124495187,CAS_RN: 124495-18-7,Quinoxyfen,C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F,InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H,WRPIRSINYZBGPK-UHFFFAOYSA-N,C15H8Cl2FNO,306.9967,DTXSID3034612,DTXSID3034612,Compound_2928,Spectra_2928
2929,1068967963,CAS_RN: 1068967-96-3,SAR102608,CC1=CN(C2=C1C=C(C=C2)F)NC(=O)C3=CN=C(N=C3C)C4=CC=CC=N4,"InChI=1S/C20H16FN5O/c1-12-11-26(18-7-6-14(21)9-15(12)18)25-20(27)16-10-23-19(24-13(16)2)17-5-3-4-8-22-17/h3-11H,1-2H3,(H,25,27)",YNVKAENVJKEMOU-UHFFFAOYSA-N,C20H16FN5O,361.1339,DTXSID7032555,DTXSID7032555,Compound_2929,Spectra_2929
2930,50892234,CAS_RN: 50892-23-4,Pirinixic acid,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C,"InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)",SZRPDCCEHVWOJX-UHFFFAOYSA-N,C14H14ClN3O2S,323.0495,DTXSID7032004,DTXSID7032004,Compound_2930,Spectra_2930
2931,521186,CAS_RN: 521-18-6,5α-Dihydrotestosterone,CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1",NVKAWKQGWWIWPM-ABEVXSGRSA-N,C19H30O2,290.2246,DTXSID6032562,DTXSID6032562,Compound_2931,Spectra_2931
2932,444610917,CAS_RN: 444610-91-7,PharmaGSID 47315,CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CN4CCN(CC4)C5=CC=C(C=C5)OC)OCC(=O)O,"InChI=1S/C33H34F3N3O4S2/c1-3-22-18-27(12-13-29(22)43-20-31(40)41)44-21-30-28(37-32(45-30)23-4-6-24(7-5-23)33(34,35)36)19-38-14-16-39(17-15-38)25-8-10-26(42-2)11-9-25/h4-13,18H,3,14-17,19-21H2,1-2H3,(H,40,41)",CESIUPFUCGHEPP-UHFFFAOYSA-N,C33H34F3N3O4S2,657.1943,DTXSID9043938,DTXSID9043938,Compound_2932,Spectra_2932
2933,91623,CAS_RN: 91-62-3,6-Methylquinoline,CC1=CC2=C(C=C1)N=CC=C2,"InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3",LUYISICIYVKBTA-UHFFFAOYSA-N,C10H9N,143.0735,DTXSID9041990,DTXSID9041990,Compound_2933,Spectra_2933
2934,1062243519,CAS_RN: 1062243-51-9,PharmaGSID 48511,CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC,"InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)",DJNZZLZKAXGMMC-UHFFFAOYSA-N,C27H35F2N7O3,543.2769,DTXSID6024177,DTXSID6024177,Compound_2934,Spectra_2934
2935,478149530,CAS_RN: 478149-53-0,PHA-543613,C1CN2CCC1C(C2)NC(=O)C3=NC=C4C(=C3)C=CO4,"InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)",IPKZCLGGYKRDES-UHFFFAOYSA-N,C15H17N3O2,271.1321,DTXSID0034930,DTXSID0034930,Compound_2935,Spectra_2935
2936,1935188,CAS_RN: 1935-18-8,Palmitoylcarnitine,CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,"InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1",XOMRRQXKHMYMOC-UHFFFAOYSA-O,C23H45NO4,399.3349,DTXSID6048175,DTXSID6048175,Compound_2936,Spectra_2936
2937,461023632,CAS_RN: 461023-63-2,Aplaviroc,CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)C(C5CCCCC5)O,"InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1",GWNOTCOIYUNTQP-FQLXRVMXSA-N,C33H43N3O6,577.3152,DTXSID4042121,DTXSID4042121,Compound_2937,Spectra_2937
2938,91667,CAS_RN: 91-66-7,"N,N-Diethylaniline",CCN(CC)C1=CC=CC=C1,"InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",GGSUCNLOZRCGPQ-UHFFFAOYSA-N,C10H15N,149.1204,DTXSID2025680,DTXSID2025680,Compound_2938,Spectra_2938
2939,439687691,CAS_RN: 439687-69-1,Nelivaptan,CN(C)C(=O)C1CC(CN1C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O,"InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1",NJXZWIIMWNEOGJ-WEWKHQNJSA-N,C30H32ClN3O8S,629.1599,DTXSID8024159,DTXSID8024159,Compound_2939,Spectra_2939
2940,134203,CAS_RN: 134-20-3,Methyl-2-aminobenzoate,COC(=O)C1=CC=CC=C1N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",VAMXMNNIEUEQDV-UHFFFAOYSA-N,C8H9NO2,151.0633,DTXSID0034227,DTXSID0034227,Compound_2940,Spectra_2940
2941,478263988,CAS_RN: 478263-98-8,AVE3295,CCC(C1=CC=CC=C1)NC(=O)C2=C(C=CC(=C2)F)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4,"InChI=1S/C25H22FN3O3S/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23/h3-16,21,29H,2H2,1H3,(H,28,30)/t21-/m0/s1",VYUUPUMKBLIKJV-NRFANRHFSA-N,C25H22FN3O3S,463.1366,DTXSID3024154,DTXSID3024154,Compound_2941,Spectra_2941
2942,121755,CAS_RN: 121-75-5,Malathion,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,"InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3",JXSJBGJIGXNWCI-UHFFFAOYSA-N,C10H19O6PS2,330.0361,DTXSID4023175,DTXSID4023175,Compound_2942,Spectra_2942
2943,725228455,CAS_RN: 725228-45-5,AVE5638,C1CN(CCC1C2=CC(=CC=C2)CN)C(=O)C3=CC=C(O3)C#CC4=CC=CC=C4F,"InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2",FTLQSQQQFMZPKO-UHFFFAOYSA-N,C25H23FN2O2,402.1744,DTXSID9047257,DTXSID9047257,Compound_2943,Spectra_2943
2944,23184669,CAS_RN: 23184-66-9,Butachlor,CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl,"InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3",HKPHPIREJKHECO-UHFFFAOYSA-N,C17H26ClNO2,311.1652,-,-,Compound_2944,Spectra_2944
2945,82469792,CAS_RN: 82469-79-2,Butyryl trihexyl citrate,CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)CCC,"InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3",GWVUTNGDMGTPFE-UHFFFAOYSA-N,C28H50O8,514.3506,DTXSID8023719,DTXSID8023719,Compound_2945,Spectra_2945
2946,3600860,CAS_RN: 3600-86-0,"2-(2,5-Dimethoxyphenyl) ethylamine",COC1=CC(=C(C=C1)OC)CCN,"InChI=1S/C10H15NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5-6,11H2,1-2H3",WNCUVUUEJZEATP-UHFFFAOYSA-N,C10H15NO2,181.1103,DTXSID5021411,DTXSID5021411,Compound_2946,Spectra_2946
2947,69587117,CAS_RN: 69587-11-7,"2-(4-Iodo-2,5-dimethoxyphenyl) ethylamine",COC1=CC(=C(C=C1CCN)OC)I,"InChI=1S/C10H14INO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3",PQHQBRJAAZQXHL-UHFFFAOYSA-N,C10H14INO2,307.0069,DTXSID0021389,DTXSID0021389,Compound_2947,Spectra_2947
2948,207740247,CAS_RN: 207740-24-7,"2-(4-Ethylthio-2,5-dimethoxyphenyl) ethylamine",CCSC1=C(C=C(C(=C1)OC)CCN)OC,"InChI=1S/C12H19NO2S/c1-4-16-12-8-10(14-2)9(5-6-13)7-11(12)15-3/h7-8H,4-6,13H2,1-3H3",HCWQGDLBIKOJPM-UHFFFAOYSA-N,C12H19NO2S,241.1136,DTXSID1032488,DTXSID1032488,Compound_2948,Spectra_2948
2949,207740258,CAS_RN: 207740-25-8,"2-[4-(Isopropylsulfanyl)-2,5-dimethoxyphenyl] ethylamine",CC(C)SC1=C(C=C(C(=C1)OC)CCN)OC,"InChI=1S/C13H21NO2S/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3",HDYZSVKZKDPLDT-UHFFFAOYSA-N,C13H21NO2S,255.1293,DTXSID8047341,DTXSID8047341,Compound_2949,Spectra_2949
2950,207740269,CAS_RN: 207740-26-9,"2-[2,5-Dimethoxy-4-(propylsulfanyl)phenyl] ethylamine",CCCSC1=C(C=C(C(=C1)OC)CCN)OC,"InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3",OLEVEPDJOFPJTF-UHFFFAOYSA-N,C13H21NO2S,255.1293,DTXSID3023550,DTXSID3023550,Compound_2950,Spectra_2950
2951,186392654,CAS_RN: 186392-65-4,Ingliforib,C1C(C(CN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)O)O)O,"InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)/t17-,19-,20+,21+/m0/s1",GVDRRZOORHCTAN-MJUUVYJYSA-N,C23H24ClN3O5,457.1404,DTXSID5020867,DTXSID5020867,Compound_2951,Spectra_2951
2952,123122554,CAS_RN: 123122-55-4,Candoxatril,COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3,"InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21?,23-,24?/m0/s1",ZTWZVMIYIIVABD-RZMWZJFBSA-N,C29H41NO7,515.2883,DTXSID2034881,DTXSID2034881,Compound_2952,Spectra_2952
2953,NULL,CAS_RN: NULL,GSK 163929B,CC1=NC2=CC=CC=C2N1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)C6=CC(=C(C=C6Cl)F)S(=O)(=O)NC)C7=CC(=CC=C7)F,"InChI=1S/C36H40ClF2N5O3S/c1-23-41-32-8-3-4-9-33(32)44(23)28-19-26-10-11-27(20-28)43(26)17-14-36(24-6-5-7-25(38)18-24)12-15-42(16-13-36)35(45)29-21-34(48(46,47)40-2)31(39)22-30(29)37/h3-9,18,21-22,26-28,40H,10-17,19-20H2,1-2H3",AWXQYTLSBPWDMJ-UHFFFAOYSA-N,C36H40ClF2N5O3S,695.2508,DTXSID8047391,DTXSID8047391,Compound_2953,Spectra_2953
2954,184653847,CAS_RN: 184653-84-7,Carabersat,CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CC=C(C=C3)F)O)(C)C,"InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)",RCLXAPJEFHPYEG-UHFFFAOYSA-N,C20H20FNO4,357.1376,DTXSID4020290,DTXSID4020290,Compound_2954,Spectra_2954
2955,100575095,CAS_RN: 100575-09-5,Glycerophospho-N-palmitoyl ethanolamine,CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(CO)O,"InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)",FIXMIXZULLAMCB-UHFFFAOYSA-N,C21H44NO7P,453.2855,DTXSID9022364,DTXSID9022364,Compound_2955,Spectra_2955
2956,5234684,CAS_RN: 5234-68-4,Carboxin,CC1=C(SCCO1)C(=O)NC2=CC=CC=C2,"InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)",GYSSRZJIHXQEHQ-UHFFFAOYSA-N,C12H13NO2S,235.0667,DTXSID6047315,DTXSID6047315,Compound_2956,Spectra_2956
2957,911455,CAS_RN: 911-45-5,Clomiphene,CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3,"InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+",GKIRPKYJQBWNGO-OCEACIFDSA-N,C26H28ClNO,405.1859,DTXSID3020887,DTXSID3020887,Compound_2957,Spectra_2957
2958,23593751,CAS_RN: 23593-75-1,Clotrimazole,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4,"InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H",VNFPBHJOKIVQEB-UHFFFAOYSA-N,C22H17ClN2,344.1080,DTXSID4048511,DTXSID4048511,Compound_2958,Spectra_2958
2959,261947380,CAS_RN: 261947-38-0,CP-532623,CCC1CC(C2=C(N1C(=O)OC(C)C)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)C,"InChI=1S/C27H27F9N2O3/c1-5-20-12-23(21-11-17(25(28,29)30)6-7-22(21)38(20)24(40)41-14(2)3)37(15(4)39)13-16-8-18(26(31,32)33)10-19(9-16)27(34,35)36/h6-11,14,20,23H,5,12-13H2,1-4H3",TUPKOWFPVAXQFP-UHFFFAOYSA-N,C27H27F9N2O3,598.1878,-,-,Compound_2959,Spectra_2959
2960,52437,CAS_RN: 52-43-7,Allobarbital,C=CCC1(C(=O)NC(=O)NC1=O)CC=C,"InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)",FDQGNLOWMMVRQL-UHFFFAOYSA-N,C10H12N2O3,208.0848,-,-,Compound_2960,Spectra_2960
2961,57432,CAS_RN: 57-43-2,Amobarbital,CCC1(C(=O)NC(=O)NC1=O)CCC(C)C,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",VIROVYVQCGLCII-UHFFFAOYSA-N,C11H18N2O3,226.1317,DTXSID6047317,DTXSID6047317,Compound_2961,Spectra_2961
2962,125406,CAS_RN: 125-40-6,Butabarbital,CCC(C)C1(C(=O)NC(=O)NC1=O)CC,"InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)",ZRIHAIZYIMGOAB-UHFFFAOYSA-N,C10H16N2O3,212.1161,DTXSID8021800,DTXSID8021800,Compound_2962,Spectra_2962
2963,77269,CAS_RN: 77-26-9,Butalbital,CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C,"InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)",UZVHFVZFNXBMQJ-UHFFFAOYSA-N,C11H16N2O3,224.1161,DTXSID7047358,DTXSID7047358,Compound_2963,Spectra_2963
2964,302841,CAS_RN: 302-84-1,DL-Serine,C(C(C(=O)O)N)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)",MTCFGRXMJLQNBG-UHFFFAOYSA-N,C3H7NO3,105.0426,DTXSID6025567,DTXSID6025567,Compound_2964,Spectra_2964
2965,1596845,CAS_RN: 1596-84-5,Daminozide,CN(C)NC(=O)CCC(=O)O,"InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)",NOQGZXFMHARMLW-UHFFFAOYSA-N,C6H12N2O3,160.0848,DTXSID0047373,DTXSID0047373,Compound_2965,Spectra_2965
2966,77203,CAS_RN: 77-20-3,Alphaprodine,CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2,"InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3",UVAZQQHAVMNMHE-UHFFFAOYSA-N,C16H23NO2,261.1729,DTXSID4020791,DTXSID4020791,Compound_2966,Spectra_2966
2967,585217,CAS_RN: 585-21-7,DL-Glutamine,C(CC(=O)N)C(C(=O)O)N,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)",ZDXPYRJPNDTMRX-UHFFFAOYSA-N,C5H10N2O3,146.0691,DTXSID0047371,DTXSID0047371,Compound_2967,Spectra_2967
2968,97886458,CAS_RN: 97886-45-8,Dithiopyr,CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,"InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3",YUBJPYNSGLJZPQ-UHFFFAOYSA-N,C15H16F5NO2S2,401.0543,DTXSID3034402,DTXSID3034402,Compound_2968,Spectra_2968
2969,312936,CAS_RN: 312-93-6,Dexamethasone phosphate,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C,"InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",VQODGRNSFPNSQE-CXSFZGCWSA-N,C22H30FO8P,472.1662,DTXSID0047535,DTXSID0047535,Compound_2969,Spectra_2969
2970,141048,CAS_RN: 141-04-8,Diisobutyl adipate,CC(C)COC(=O)CCCCC(=O)OCC(C)C,"InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3",RDOFJDLLWVCMRU-UHFFFAOYSA-N,C14H26O4,258.1831,DTXSID80189564,DTXSID80189564,Compound_2970,Spectra_2970
2971,86135,CAS_RN: 86-13-5,Benztropine,CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3",GIJXKZJWITVLHI-UHFFFAOYSA-N,C21H25NO,307.1936,-,-,Compound_2971,Spectra_2971
2972,82928,CAS_RN: 82-92-8,Cyclizine,CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3",UVKZSORBKUEBAZ-UHFFFAOYSA-N,C18H22N2,266.1783,DTXSID40174850,DTXSID40174850,Compound_2972,Spectra_2972
2973,32795441,CAS_RN: 32795-44-1,N-Acetylprocainamide,CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C,"InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)",KEECCEWTUVWFCV-UHFFFAOYSA-N,C15H23N3O2,277.1790,-,-,Compound_2973,Spectra_2973
2974,1445756,CAS_RN: 1445-75-6,Diisopropyl methylphosphonate,CC(C)OP(=O)(C)OC(C)C,"InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3",WOAFDHWYKSOANX-UHFFFAOYSA-N,C7H17O3P,180.0915,-,-,Compound_2974,Spectra_2974
2975,80456811,CAS_RN: 80456-81-1,O-Desmethyltramadol,CN(C)CC1CCCCC1(C2=CC(=CC=C2)O)O,"InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3",UWJUQVWARXYRCG-UHFFFAOYSA-N,C15H23NO2,249.1729,DTXSID4047252,DTXSID4047252,Compound_2975,Spectra_2975
2976,124301,CAS_RN: 124-30-1,Octadecanamine,CCCCCCCCCCCCCCCCCCN,"InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3",REYJJPSVUYRZGE-UHFFFAOYSA-N,C18H39N,269.3083,-,-,Compound_2976,Spectra_2976
2977,74793,CAS_RN: 74-79-3,L-(+)-Arginine,C(CC(C(=O)O)N)CN=C(N)N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",ODKSFYDXXFIFQN-BYPYZUCNSA-N,C6H14N4O2,174.1117,DTXSID6047311,DTXSID6047311,Compound_2977,Spectra_2977
2978,2387237,CAS_RN: 2387-23-7,"N,N'-Dicyclohexylurea",C1CCC(CC1)NC(=O)NC2CCCCC2,"InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)",ADFXKUOMJKEIND-UHFFFAOYSA-N,C13H24N2O,224.1889,-,-,Compound_2978,Spectra_2978
2979,131555,CAS_RN: 131-55-5,"2,2',4,4'-Tetrahydroxybenzophenone",C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)O,"InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H",WXNRYSGJLQFHBR-UHFFFAOYSA-N,C13H10O5,246.0528,DTXSID00693936,DTXSID00693936,Compound_2979,Spectra_2979
2980,69655056,CAS_RN: 69655-05-6,"2',3'-Dideoxyinosine",C1CC(OC1CO)N2C=NC3=C2NC=NC3=O,"InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)",BXZVVICBKDXVGW-UHFFFAOYSA-N,C10H12N4O3,236.0909,DTXSID0023951,DTXSID0023951,Compound_2980,Spectra_2980
2981,51330279,CAS_RN: 51330-27-9,Soyasaponin I,CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O,"InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1",PTDAHAWQAGSZDD-IOVCITQVSA-N,C48H78O18,942.5188,-,-,Compound_2981,Spectra_2981
2982,553264,CAS_RN: 553-26-4,"4,4'-Bipyridine",C1=CN=CC=C1C2=CC=NC=C2,InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,MWVTWFVJZLCBMC-UHFFFAOYSA-N,C10H8N2,156.0687,DTXSID7029871,DTXSID7029871,Compound_2982,Spectra_2982
2983,101611,CAS_RN: 101-61-1,"4,4'-Methylenebis(N,N-dimethylaniline)",CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C,"InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3",JNRLEMMIVRBKJE-UHFFFAOYSA-N,C17H22N2,254.1783,-,-,Compound_2983,Spectra_2983
2984,62237,CAS_RN: 62-23-7,4-Nitrobenzoic acid,C1=CC(=CC=C1C(=O)O)[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",OTLNPYWUJOZPPA-UHFFFAOYSA-N,C7H5NO4,167.0219,DTXSID9022572,DTXSID9022572,Compound_2984,Spectra_2984
2985,77714,CAS_RN: 77-71-4,"5,5-Dimethylhydantoin",CC1(C(=O)NC(=O)N1)C,"InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)",YIROYDNZEPTFOL-UHFFFAOYSA-N,C5H8N2O2,128.0586,DTXSID9020081,DTXSID9020081,Compound_2985,Spectra_2985
2986,135158542,CAS_RN: 135158-54-2,Acibenzolar-S-methyl,CSC(=O)C1=C2C(=CC=C1)N=NS2,"InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3",UELITFHSCLAHKR-UHFFFAOYSA-N,C8H6N2OS2,209.9922,DTXSID2022709,DTXSID2022709,Compound_2986,Spectra_2986
2987,862243296,CAS_RN: 862243-29-6,AVE9423,C1=CC=C(C(=C1)C(=O)O)N2C=C(C(=O)C3=CC(=C(C=C32)Cl)NC4=C(C=C(C=C4Cl)F)F)C(=O)O,"InChI=1S/C23H12Cl2F2N2O5/c24-14-8-19-12(7-17(14)28-20-15(25)5-10(26)6-16(20)27)21(30)13(23(33)34)9-29(19)18-4-2-1-3-11(18)22(31)32/h1-9,28H,(H,31,32)(H,33,34)",OEMJXSVJXPIFMA-UHFFFAOYSA-N,C23H12Cl2F2N2O5,504.0091,DTXSID6022711,DTXSID6022711,Compound_2987,Spectra_2987
2988,675207,CAS_RN: 675-20-7,δ-Valerolactam,C1CCNC(=O)C1,"InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)",XUWHAWMETYGRKB-UHFFFAOYSA-N,C5H9NO,99.0684,-,-,Compound_2988,Spectra_2988
2989,NULL,CAS_RN: NULL,Diphenyleneiodonium,C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2,InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1,QFXKXRXFBRLLPQ-UHFFFAOYSA-N,C12H8I,278.9671,-,-,Compound_2989,Spectra_2989
2990,81130,CAS_RN: 81-13-0,D-Panthenol,CC(C)(CO)C(C(=O)NCCCO)O,"InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1",SNPLKNRPJHDVJA-ZETCQYMHSA-N,C9H19NO4,205.1314,DTXSID9020370,DTXSID9020370,Compound_2990,Spectra_2990
2991,120809,CAS_RN: 120-80-9,Catechol,C1=CC=C(C(=C1)O)O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",YCIMNLLNPGFGHC-UHFFFAOYSA-N,C6H6O2,110.0368,-,-,Compound_2991,Spectra_2991
2992,2801685,CAS_RN: 2801-68-5,"2,5-Dimethoxyamphetamine",CC(CC1=C(C=CC(=C1)OC)OC)N,"InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3",LATVFYDIBMDBSY-UHFFFAOYSA-N,C11H17NO2,195.1259,DTXSID1044304,DTXSID1044304,Compound_2992,Spectra_2992
2993,115286,CAS_RN: 115-28-6,Chlorendic acid,C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O,"InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)",DJKGDNKYTKCJKD-UHFFFAOYSA-N,C9H4Cl6O4,385.8241,DTXSID9032379,DTXSID9032379,Compound_2993,Spectra_2993
2994,1977157,CAS_RN: 1977-15-7,2-Hydroxydesipramine,CNCCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O,"InChI=1S/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3",NVJBOLMRGMDGLD-UHFFFAOYSA-N,C18H22N2O,282.1732,DTXSID2047430,DTXSID2047430,Compound_2994,Spectra_2994
2995,158081993,CAS_RN: 158081-99-3,CP-105696,C1CCC(C1)(C2=CC3=C(C=C2)C(C(CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O,"InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1",KMNLXCBYBKHKSK-BKMJKUGQSA-N,C28H28O4,428.1988,DTXSID9036690,DTXSID9036690,Compound_2995,Spectra_2995
2996,129722254,CAS_RN: 129722-25-4,Dehydroaripiprazole,C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl,"InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)",CDONPRYEWWPREK-UHFFFAOYSA-N,C23H25Cl2N3O2,445.1324,-,-,Compound_2996,Spectra_2996
2997,139226281,CAS_RN: 139226-28-1,Darbufelone,CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2C(=O)N=C(S2)N,"InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-",AKTXOQVMWSFEBQ-LCYFTJDESA-N,C18H24N2O2S,332.1558,DTXSID4022864,DTXSID4022864,Compound_2997,Spectra_2997
2998,43222486,CAS_RN: 43222-48-6,Difenzoquat,CN1C(=CC(=[N+]1C)C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1",LBGPXIPGGRQBJW-UHFFFAOYSA-N,C17H17N2,249.1392,DTXSID6048414,DTXSID6048414,Compound_2998,Spectra_2998
2999,57683622,CAS_RN: 57683-62-2,Dehydronorketamine,C1CC(C(=O)C=C1)(C2=CC=CC=C2Cl)N,"InChI=1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2",BXBPJMHHWPXBJL-UHFFFAOYSA-N,C12H12ClNO,221.0607,DTXSID5024051,DTXSID5024051,Compound_2999,Spectra_2999
3000,145733,CAS_RN: 145-73-3,Endothal,C1CC2C(C(C1O2)C(=O)O)C(=O)O,"InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)",GXEKYRXVRROBEV-UHFFFAOYSA-N,C8H10O5,186.0528,-,-,Compound_3000,Spectra_3000
3001,55283686,CAS_RN: 55283-68-6,Ethalfluralin,CCN(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],"InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3",PTFJIKYUEPWBMS-UHFFFAOYSA-N,C13H14F3N3O4,333.0936,DTXSID1025801,DTXSID1025801,Compound_3001,Spectra_3001
3002,NULL,CAS_RN: NULL,CP-642931,CC1CN(CC(N1C2=NC(=NC=C2)C(C)O)C)C3=NC(=NC(=N3)C)C,"InChI=1S/C17H25N7O/c1-10-8-23(17-20-13(4)19-14(5)21-17)9-11(2)24(10)15-6-7-18-16(22-15)12(3)25/h6-7,10-12,25H,8-9H2,1-5H3/t10-,11+,12-/m0/s1",FTEQMUXMWCGJAF-TUAOUCFPSA-N,C17H25N7O,343.2121,DTXSID6041056,DTXSID6041056,Compound_3002,Spectra_3002
3003,963393,CAS_RN: 963-39-3,Demoxepam,c1ccc(cc1)C1=N(=O)CC(=Nc2ccc(cc12)Cl)O,"InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19)",GGRWZBVSUZZMKS-UHFFFAOYSA-N,C15H11ClN2O2,286.0509,DTXSID3062366,DTXSID3062366,Compound_3003,Spectra_3003
3004,427009,CAS_RN: 427-00-9,Desomorphine,CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3CCC4,"InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1",LNNWVNGFPYWNQE-GMIGKAJZSA-N,C17H21NO2,271.1572,DTXSID5041306,DTXSID5041306,Compound_3004,Spectra_3004
3005,85790,CAS_RN: 85-79-0,Dibucaine,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,"InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)",PUFQVTATUTYEAL-UHFFFAOYSA-N,C20H29N3O2,343.2260,-,-,Compound_3005,Spectra_3005
3006,77190,CAS_RN: 77-19-0,Dicyclomine,CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2,"InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3",CURUTKGFNZGFSE-UHFFFAOYSA-N,C19H35NO2,309.2668,-,-,Compound_3006,Spectra_3006
3007,56073075,CAS_RN: 56073-07-5,Difenacoum,C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6,"InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2",FVQITOLOYMWVFU-UHFFFAOYSA-N,C31H24O3,444.1725,DTXSID2027200,DTXSID2027200,Compound_3007,Spectra_3007
3008,125280,CAS_RN: 125-28-0,Dihydrocodeine,CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O,"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",RBOXVHNMENFORY-DNJOTXNNSA-N,C18H23NO3,301.1678,DTXSID5020869,DTXSID5020869,Compound_3008,Spectra_3008
3009,509604,CAS_RN: 509-60-4,Dihydromorphine,CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O,"InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",IJVCSMSMFSCRME-KBQPJGBKSA-N,C17H21NO3,287.1521,DTXSID3020966,DTXSID3020966,Compound_3009,Spectra_3009
3010,74191858,CAS_RN: 74191-85-8,Doxazosin,COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC,"InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)",RUZYUOTYCVRMRZ-UHFFFAOYSA-N,C23H25N5O5,451.1856,DTXSID5021754,DTXSID5021754,Compound_3010,Spectra_3010
3011,72509763,CAS_RN: 72509-76-3,Felodipine,CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C,"InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3",RZTAMFZIAATZDJ-UHFFFAOYSA-N,C18H19Cl2NO4,383.0691,DTXSID1032519,DTXSID1032519,Compound_3011,Spectra_3011
3012,109889090,CAS_RN: 109889-09-0,Granisetron,CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C,"InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)",MFWNKCLOYSRHCJ-UHFFFAOYSA-N,C18H24N4O,312.1950,DTXSID0047375,DTXSID0047375,Compound_3012,Spectra_3012
3013,146011656,CAS_RN: 146011-65-6,FR 145237,CC1=CC2=C(C=C1)OC(=C2C3=CC=C(C=C3)Cl)CN(CC4=CC=CC=C4)C(=O)NC5=C(C=C(C=C5F)F)F,"InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)",GJRPAGNTTAPJCC-UHFFFAOYSA-N,C30H22ClF3N2O2,534.1322,DTXSID1060976,DTXSID1060976,Compound_3013,Spectra_3013
3014,263553339,CAS_RN: 263553-33-9,GW 473178E,CCN(C(C)C)C(=O)C1=CC(=CC(=C1)OCC(C)NC2=CC=NC=C2)C,"InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1",JMPSZYHYDMQFEO-KRWDZBQOSA-N,C21H29N3O2,355.2260,-,-,Compound_3014,Spectra_3014
3015,143077,CAS_RN: 143-07-7,Lauric acid,CCCCCCCCCCCC(=O)O,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",POULHZVOKOAJMA-UHFFFAOYSA-N,C12H24O2,200.1776,DTXSID3022906,DTXSID3022906,Compound_3015,Spectra_3015
3016,51241,CAS_RN: 51-24-1,Tiratricol,C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O,"InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)",UOWZUVNAGUAEQC-UHFFFAOYSA-N,C14H9I3O4,621.7635,DTXSID3020257,DTXSID3020257,Compound_3016,Spectra_3016
3017,89838,CAS_RN: 89-83-8,Thymol,CC1=CC(=C(C=C1)C(C)C)O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,C10H14O,150.1045,DTXSID2091540,DTXSID2091540,Compound_3017,Spectra_3017
3018,23564058,CAS_RN: 23564-05-8,Thiophanate-methyl,COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC,"InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)",QGHREAKMXXNCOA-UHFFFAOYSA-N,C12H14N4O4S2,342.0456,DTXSID2020268,DTXSID2020268,Compound_3018,Spectra_3018
3019,NULL,CAS_RN: NULL,Milbemectin A4,CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)C,"InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1",VOZIAWLUULBIPN-LRBNAKOISA-N,C32H46O7,542.3244,DTXSID20173467,DTXSID20173467,Compound_3019,Spectra_3019
3020,851916422,CAS_RN: 851916-42-2,MK-812,CC(C)C1(CCC(C1)NC2CCOCC2OC)C(=O)N3CCC4=NC=C(C=C4C3)C(F)(F)F,"InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1",MTMDXAIUENDNDL-RJSMDTJLSA-N,C24H34F3N3O3,469.2552,DTXSID7047308,DTXSID7047308,Compound_3020,Spectra_3020
3021,59669260,CAS_RN: 59669-26-0,Thiodicarb,CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,"InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+",XDOTVMNBCQVZKG-MKICQXMISA-N,C10H18N4O4S3,354.0490,DTXSID70156225,DTXSID70156225,Compound_3021,Spectra_3021
3022,NULL,CAS_RN: NULL,10-(4-Sulfophenyl) decanoic acid,OS(=O)(=O)c1ccc(CCCCCCCCCC(=O)O)cc1,"InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21)",VCKAUONIDRWIGP-UHFFFAOYSA-N,C16H24O5S,328.1344,DTXSID5047247,DTXSID5047247,Compound_3022,Spectra_3022
3023,13401188,CAS_RN: 13401-18-8,"1,3-Dimethylpteridine-2,4-dione",CN1C2=NC=CN=C2C(=O)N(C1=O)C,"InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3",LMXZVISHHDYBFW-UHFFFAOYSA-N,C8H8N4O2,192.0647,DTXSID6043965,DTXSID6043965,Compound_3023,Spectra_3023
3024,303264,CAS_RN: 303-26-4,1-(4-Chlorophenyl)-phenylmethyl piperazine,C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,"InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2",UZKBSZSTDQSMDR-UHFFFAOYSA-N,C17H19ClN2,286.1237,-,-,Compound_3024,Spectra_3024
3025,101542,CAS_RN: 101-54-2,"N-Phenyl-1,4-benzenediamine",C1=CC=C(C=C1)NC2=CC=C(C=C2)N,"InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2",ATGUVEKSASEFFO-UHFFFAOYSA-N,C12H12N2,184.1000,DTXSID7024081,DTXSID7024081,Compound_3025,Spectra_3025
3026,124531959,CAS_RN: 124531-95-9,"1H-1,2,3-Triazol-4-ol",C1=NNNC1=O,"InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6)",QEASJVYPHMYPJM-UHFFFAOYSA-N,C2H3N3O,85.0276,DTXSID8032386,DTXSID8032386,Compound_3026,Spectra_3026
3027,2614064,CAS_RN: 2614-06-4,Thalidomide,C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O,"InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)",UEJJHQNACJXSKW-UHFFFAOYSA-N,C13H10N2O4,258.0641,-,-,Compound_3027,Spectra_3027
3028,23814122,CAS_RN: 23814-12-2,1H-Benzotriazole-5-carboxylic acid,C1=CC2=NNN=C2C=C1C(=O)O,"InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)",GUOVBFFLXKJFEE-UHFFFAOYSA-N,C7H5N3O2,163.0382,DTXSID4046155,DTXSID4046155,Compound_3028,Spectra_3028
3029,2592952,CAS_RN: 2592-95-2,1-Hydroxybenzotriazol,C1=CC=C2C(=C1)N=NN2O,"InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H",ASOKPJOREAFHNY-UHFFFAOYSA-N,C6H5N3O,135.0433,DTXSID10195390,DTXSID10195390,Compound_3029,Spectra_3029
3030,71878803,CAS_RN: 71878-80-3,1-Methoxymethyl-1H-benzotriazole,COCN1C2=CC=CC=C2N=N1,"InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3",QEIXBXXKTUNWDK-UHFFFAOYSA-N,C8H9N3O,163.0746,DTXSID3045271,DTXSID3045271,Compound_3030,Spectra_3030
3031,13351730,CAS_RN: 13351-73-0,1-Methylbenzotriazole,CN1C2=CC=CC=C2N=N1,"InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3",HXQHRUJXQJEGER-UHFFFAOYSA-N,C7H7N3,133.0640,DTXSID1022926,DTXSID1022926,Compound_3031,Spectra_3031
3032,60397775,CAS_RN: 60397-77-5,"N-(2,4-Dimethylphenyl)formamide",CC1=CC(=C(C=C1)NC=O)C,"InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11)",JOFDPSBOUCXJCC-UHFFFAOYSA-N,C9H11NO,149.0841,DTXSID2058128,DTXSID2058128,Compound_3032,Spectra_3032
3033,585488,CAS_RN: 585-48-8,"2,6-N-tert-Butylpyridine",CC(C)(C)C1=NC(=CC=C1)C(C)(C)C,"InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3",UWKQJZCTQGMHKD-UHFFFAOYSA-N,C13H21N,191.1674,DTXSID5022936,DTXSID5022936,Compound_3033,Spectra_3033
3034,13674878,CAS_RN: 13674-87-8,"Tris(1,3-dichloro-2-propyl) phosphate (TDCPP)",C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,"InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2",ASLWPAWFJZFCKF-UHFFFAOYSA-N,C9H15Cl6O4P,427.8839,DTXSID7048908,DTXSID7048908,Compound_3034,Spectra_3034
3035,136958,CAS_RN: 136-95-8,2-Aminobenzothiazole,C1=CC=C2C(=C1)N=C(S2)N,"InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",UHGULLIUJBCTEF-UHFFFAOYSA-N,C7H6N2S,150.0252,DTXSID7022964,DTXSID7022964,Compound_3035,Spectra_3035
3036,954397956,CAS_RN: 954397-95-6,PharmaGSID 47337,CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6C(=C5)C(=O)O,"InChI=1S/C34H32N4O4/c1-3-42-28-9-6-8-26(20-28)38-22-31(35-32(38)24-13-11-23(2)12-14-24)33(39)37-17-15-36(16-18-37)27-19-25-7-4-5-10-29(25)30(21-27)34(40)41/h4-14,19-22H,3,15-18H2,1-2H3,(H,40,41)",HMGSYODAZJHCRL-UHFFFAOYSA-N,C34H32N4O4,560.2424,DTXSID4023042,DTXSID4023042,Compound_3036,Spectra_3036
3037,123820,CAS_RN: 123-82-0,2-Aminoheptane,CCCCCC(C)N,"InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3",VSRBKQFNFZQRBM-UHFFFAOYSA-N,C7H17N,115.1361,-,-,Compound_3037,Spectra_3037
3038,NULL,CAS_RN: NULL,Tartrazine,c1cc(ccc1/N=N/c2c(nn(c2O)c3ccc(cc3)S(=O)(=O)O)C(=O)O)S(=O)(=O)O,"InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+",KPIQXPLWZCDIHI-ISLYRVAYSA-N,C16H12N4O9S2,468.0046,DTXSID6048171,DTXSID6048171,Compound_3038,Spectra_3038
3039,6961826,CAS_RN: 6961-82-6,2-Chlorobezenesulfonamide,C1=CC=C(C(=C1)S(=O)(=O)N)Cl,"InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)",JCCBZCMSYUSCFM-UHFFFAOYSA-N,C6H6ClNO2S,190.9808,DTXSID1047314,DTXSID1047314,Compound_3039,Spectra_3039
3040,934349,CAS_RN: 934-34-9,2-Hydroxybenzothiazole,C1=CC=C2C(=C1)NC(=O)S2,"InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",YEDUAINPPJYDJZ-UHFFFAOYSA-N,C7H5NOS,151.0092,DTXSID5021590,DTXSID5021590,Compound_3040,Spectra_3040
3041,NULL,CAS_RN: NULL,PharmaGSID 48505,CC1=C2C(=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=N2)C4=CC=CC=C4Cl)NN1,"InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)",UVLBAPBHAHFJSY-UHFFFAOYSA-N,C17H12ClN5O2,353.0680,DTXSID2045232,DTXSID2045232,Compound_3041,Spectra_3041
3042,NULL,CAS_RN: NULL,N-(4-Chlorobenzoyl)-β-alanine,C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl,"InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14)",ZCGLNFAUVVHTQO-UHFFFAOYSA-N,C10H10ClNO3,227.0349,DTXSID6034972,DTXSID6034972,Compound_3042,Spectra_3042
3043,121302,CAS_RN: 121-30-2,"4-Amino-6-chloro-1,3-benzenedisulfonamide",C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N,"InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)",IHJCXVZDYSXXFT-UHFFFAOYSA-N,C6H8ClN3O4S2,284.9645,DTXSID1024338,DTXSID1024338,Compound_3043,Spectra_3043
3044,NULL,CAS_RN: NULL,PharmaGSID 48509,CCCN(C1CCN(CC1)C(=O)C2CCNCC2)C3CCC4=C(C3)C=C(C=C4)OC,"InChI=1S/C25H39N3O2/c1-3-14-28(23-6-4-19-5-7-24(30-2)18-21(19)17-23)22-10-15-27(16-11-22)25(29)20-8-12-26-13-9-20/h5,7,18,20,22-23,26H,3-4,6,8-17H2,1-2H3/t23-/m1/s1",KTAULCNFQYFKTN-HSZRJFAPSA-N,C25H39N3O2,413.3042,DTXSID4052760,DTXSID4052760,Compound_3044,Spectra_3044
3045,98646,CAS_RN: 98-64-6,4-Chlorobenzenesulfonamide,C1=CC(=CC=C1S(=O)(=O)N)Cl,"InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)",HHHDJHHNEURCNV-UHFFFAOYSA-N,C6H6ClNO2S,190.9808,-,-,Compound_3045,Spectra_3045
3046,134850,CAS_RN: 134-85-0,4-Chlorobenzophenone,C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,UGVRJVHOJNYEHR-UHFFFAOYSA-N,C13H9ClO,216.0342,DTXSID0032578,DTXSID0032578,Compound_3046,Spectra_3046
3047,599791,CAS_RN: 599-79-1,Sulfasalazine,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)/N=N/C3=CC(=C(C=C3)O)C(=O)O,"InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+",NCEXYHBECQHGNR-QZQOTICOSA-N,C18H14N4O5S,398.0685,-,-,Compound_3047,Spectra_3047
3048,106489,CAS_RN: 106-48-9,4-Chlorophenol,C1=CC(=CC=C1O)Cl,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",WXNZTHHGJRFXKQ-UHFFFAOYSA-N,C6H5ClO,128.0029,DTXSID80158457,DTXSID80158457,Compound_3048,Spectra_3048
3049,615225,CAS_RN: 615-22-5,2-Methyl-S-benzothiazole,CSC1=NC2=CC=CC=C2S1,"InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3",UTBVIMLZIRIFFR-UHFFFAOYSA-N,C8H7NS2,181.0020,-,-,Compound_3049,Spectra_3049
3050,26725519,CAS_RN: 26725-51-9,4-Hydroxybenzotriazole,c1cc2c(c(c1)O)[nH]nn2,"InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)",JMTMSDXUXJISAY-UHFFFAOYSA-N,C6H5N3O,135.0433,DTXSID7025895,DTXSID7025895,Compound_3050,Spectra_3050
3051,29878317,CAS_RN: 29878-31-7,4-Methylbenzotriazole,Cc1cccc2c1[nH]nn2,"InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",CMGDVUCDZOBDNL-UHFFFAOYSA-N,C7H7N3,133.0640,-,-,Compound_3051,Spectra_3051
3052,108952,CAS_RN: 108-95-2,Phenol,C1=CC=C(C=C1)O,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",ISWSIDIOOBJBQZ-UHFFFAOYSA-N,C6H6O,94.0419,-,-,Compound_3052,Spectra_3052
3053,39546322,CAS_RN: 39546-32-2,4-Piperidinecarboxamide,C1CNCCC1C(=O)N,"InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9)",DPBWFNDFMCCGGJ-UHFFFAOYSA-N,C6H12N2O,128.0950,DTXSID9022524,DTXSID9022524,Compound_3053,Spectra_3053
3054,64118849,CAS_RN: 64118-84-9,4'-Hydroxydiclofenac,C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl,"InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)",KGVXVPRLBMWZLG-UHFFFAOYSA-N,C14H11Cl2NO3,311.0116,DTXSID10881049,DTXSID10881049,Compound_3054,Spectra_3054
3055,69002842,CAS_RN: 69002-84-2,5-Hydroxydiclofenac,C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)O)CC(=O)O)Cl,"InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)",VNQURRWYKFZKJZ-UHFFFAOYSA-N,C14H11Cl2NO3,311.0116,DTXSID3044627,DTXSID3044627,Compound_3055,Spectra_3055
3056,465539702,CAS_RN: 465539-70-2,SSR240612,CC1CCCC(N1CC2=CC=C(C=C2)CC(C(=O)N(C)C(C)C)NC(=O)CC(C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C,"InChI=1S/C42H52N4O7S/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47)/t28-,29+,37-,38-/m1/s1",QGWIQIAWOCJRPI-WSCVWKGISA-N,C42H52N4O7S,756.3557,DTXSID10337399,DTXSID10337399,Compound_3056,Spectra_3056
3057,2022857,CAS_RN: 2022-85-7,5-Fluorocytosine,C1=NC(=O)NC(=C1F)N,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",XRECTZIEBJDKEO-UHFFFAOYSA-N,C4H4FN3O,129.0338,DTXSID40158150,DTXSID40158150,Compound_3057,Spectra_3057
3058,NULL,CAS_RN: NULL,8-(4-Sulfophenyl) octanoic acid,C1=CC(=CC=C1CCCCCCCC(=O)O)S(=O)(=O)O,"InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19)",KCKCVKAROJRVBA-UHFFFAOYSA-N,C14H20O5S,300.1031,DTXSID6037697,DTXSID6037697,Compound_3058,Spectra_3058
3059,102335579,CAS_RN: 102335-57-9,8-Hydroxymirtazapine,CN1CCN2C(C1)C3=CC=CC=C3CC4=CC(=CN=C42)O,"InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3",DAWYIZBOUQIVNX-UHFFFAOYSA-N,C17H19N3O,281.1528,DTXSID80207217,DTXSID80207217,Compound_3059,Spectra_3059
3060,NULL,CAS_RN: NULL,SSR161421,COC1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3C(=C2C#N)NCC4=CC=CC=C4,"InChI=1S/C25H20N4O2/c1-31-19-13-11-18(12-14-19)25(30)29-24-21(15-26)23(20-9-5-6-10-22(20)28-24)27-16-17-7-3-2-4-8-17/h2-14H,16H2,1H3,(H2,27,28,29,30)",FFHQNQNMELQOEF-UHFFFAOYSA-N,C25H20N4O2,408.1586,DTXSID9026261,DTXSID9026261,Compound_3060,Spectra_3060
3061,4764174,CAS_RN: 4764-17-4,"3,4-Methylenedioxyamphetamine (MDA)",CC(CC1=CC2=C(C=C1)OCO2)N,"InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3",NGBBVGZWCFBOGO-UHFFFAOYSA-N,C10H13NO2,179.0946,DTXSID1024467,DTXSID1024467,Compound_3061,Spectra_3061
3062,129000,CAS_RN: 129-00-0,Pyrene,C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2,InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H,BBEAQIROQSPTKN-UHFFFAOYSA-N,C16H10,202.0783,DTXSID6047731,DTXSID6047731,Compound_3062,Spectra_3062
3063,53164059,CAS_RN: 53164-05-9,Acemetacin,CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O,"InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)",FSQKKOOTNAMONP-UHFFFAOYSA-N,C21H18ClNO6,415.0823,DTXSID6048468,DTXSID6048468,Compound_3063,Spectra_3063
3064,NULL,CAS_RN: NULL,SR144190,CN(C)C(=O)NC1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)F)F)C5=CC=CC=C5,"InChI=1S/C33H38F2N4O3/c1-37(2)31(41)36-32(26-11-7-4-8-12-26)15-18-38(19-16-32)20-17-33(27-13-14-28(34)29(35)23-27)24-39(21-22-42-33)30(40)25-9-5-3-6-10-25/h3-14,23H,15-22,24H2,1-2H3,(H,36,41)/t33-/m0/s1",QNLIUVLFRVYNCV-XIFFEERXSA-N,C33H38F2N4O3,576.2912,-,-,Compound_3064,Spectra_3064
3065,NULL,CAS_RN: NULL,SAR150640,CCOC(=O)C1=CC=C(C=C1)C2CCC(CC2)NCC(COC3=CC(=C(C=C3)O)NS(=O)(=O)C)O,"InChI=1S/C25H34N2O7S/c1-3-33-25(30)19-6-4-17(5-7-19)18-8-10-20(11-9-18)26-15-21(28)16-34-22-12-13-24(29)23(14-22)27-35(2,31)32/h4-7,12-14,18,20-21,26-29H,3,8-11,15-16H2,1-2H3/t18?,20?,21-/m0/s1",WCPJDRQPTLGHOD-MNLRITNHSA-N,C25H34N2O7S,506.2087,DTXSID2044979,DTXSID2044979,Compound_3065,Spectra_3065
3066,NULL,CAS_RN: NULL,SAR102779,CC(=O)NC1(CCN(CC1)CCC2(CN(C(=O)CO2)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC(=CC=C5)F,"InChI=1S/C31H32Cl2FN3O3/c1-22(38)35-30(23-6-5-7-25(34)18-23)12-15-36(16-13-30)17-14-31(24-10-11-27(32)28(33)19-24)21-37(29(39)20-40-31)26-8-3-2-4-9-26/h2-11,18-19H,12-17,20-21H2,1H3,(H,35,38)/t31-/m0/s1",GZSOMSMPMRBKAO-HKBQPEDESA-N,C31H32Cl2FN3O3,583.1805,DTXSID6061315,DTXSID6061315,Compound_3066,Spectra_3066
3067,200940234,CAS_RN: 200940-23-4,SB243213A,CC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C)C(F)(F)F,"InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)",ZETBBVYSBABLHL-UHFFFAOYSA-N,C22H19F3N4O2,428.1460,DTXSID0048505,DTXSID0048505,Compound_3067,Spectra_3067
3068,117102,CAS_RN: 117-10-2,Dantron,C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O,"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H",QBPFLULOKWLNNW-UHFFFAOYSA-N,C14H8O4,240.0423,-,-,Compound_3068,Spectra_3068
3069,86555,CAS_RN: 86-55-5,1-Naphthoic acid,C1=CC=C2C(=C1)C=CC=C2C(=O)O,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",LNETULKMXZVUST-UHFFFAOYSA-N,C11H8O2,172.0524,DTXSID1059521,DTXSID1059521,Compound_3069,Spectra_3069
3070,114261,CAS_RN: 114-26-1,Propoxur,CC(C)OC1=CC=CC=C1OC(=O)NC,"InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)",ISRUGXGCCGIOQO-UHFFFAOYSA-N,C11H15NO3,209.1052,DTXSID0048509,DTXSID0048509,Compound_3070,Spectra_3070
3071,535808,CAS_RN: 535-80-8,3-Chlorobenzoic acid,C1=CC(=CC(=C1)Cl)C(=O)O,"InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",LULAYUGMBFYYEX-UHFFFAOYSA-N,C7H5ClO2,155.9978,DTXSID6052661,DTXSID6052661,Compound_3071,Spectra_3071
3072,31218834,CAS_RN: 31218-83-4,Propetamphos,CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C,"InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+",BZNDWPRGXNILMS-VQHVLOKHSA-N,C10H20NO4PS,281.0851,DTXSID2051687,DTXSID2051687,Compound_3072,Spectra_3072
3073,92842,CAS_RN: 92-84-2,Phenothiazine,C1=CC=C2C(=C1)NC3=CC=CC=C3S2,"InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H",WJFKNYWRSNBZNX-UHFFFAOYSA-N,C12H9NS,199.0456,DTXSID0021256,DTXSID0021256,Compound_3073,Spectra_3073
3074,1821121,CAS_RN: 1821-12-1,4-Phenylbutyric acid,C1=CC=C(C=C1)CCCC(=O)O,"InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)",OBKXEAXTFZPCHS-UHFFFAOYSA-N,C10H12O2,164.0837,DTXSID1021871,DTXSID1021871,Compound_3074,Spectra_3074
3075,10191410,CAS_RN: 10191-41-0,DL-α-Tocopherol,CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3",GVJHHUAWPYXKBD-UHFFFAOYSA-N,C29H50O2,430.3811,DTXSID70274236,DTXSID70274236,Compound_3075,Spectra_3075
3076,173334571,CAS_RN: 173334-57-1,Aliskiren,CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,"InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1",UXOWGYHJODZGMF-QORCZRPOSA-N,C30H53N3O6,551.3934,DTXSID90374722,DTXSID90374722,Compound_3076,Spectra_3076
3077,50066,CAS_RN: 50-06-6,Phenobarbital,CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",DDBREPKUVSBGFI-UHFFFAOYSA-N,C12H12N2O3,232.0848,DTXSID50274037,DTXSID50274037,Compound_3077,Spectra_3077
3078,NULL,CAS_RN: NULL,PharmaGSID 47259,C1CCC2=NC3=CC(=CC(=C3CN2CC1)Cl)Cl,"InChI=1S/C13H14Cl2N2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2",WTPSHLVHJOJDIF-UHFFFAOYSA-N,C13H14Cl2N2,268.0534,DTXSID5021124,DTXSID5021124,Compound_3078,Spectra_3078
3079,51596102,CAS_RN: 51596-10-2,Milbemectin A3,CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C,"InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1",ZLBGSRMUSVULIE-GSMJGMFJSA-N,C31H44O7,528.3087,DTXSID7068182,DTXSID7068182,Compound_3079,Spectra_3079
3080,7326194,CAS_RN: 7326-19-4,D(+)-Phenyllactic acid,C1=CC=C(C=C1)CC(C(=O)O)O,"InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1",VOXXWSYKYCBWHO-MRVPVSSYSA-N,C9H10O3,166.0630,DTXSID40214326,DTXSID40214326,Compound_3080,Spectra_3080
3081,120923377,CAS_RN: 120923-37-7,Amidosulfuron,CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC,"InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)",CTTHWASMBLQOFR-UHFFFAOYSA-N,C9H15N5O7S2,369.0413,DTXSID00219059,DTXSID00219059,Compound_3081,Spectra_3081
3082,NULL,CAS_RN: NULL,Amiodarone,CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I,"InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3",IYIKLHRQXLHMJQ-UHFFFAOYSA-N,C25H29I2NO3,645.0237,DTXSID7047352,DTXSID7047352,Compound_3082,Spectra_3082
3083,71676012,CAS_RN: 71676-01-2,Amisulpride N-oxide,CC[N+]1(CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC)[O-],"InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",LLIKIPAUZJTRGB-UHFFFAOYSA-N,C17H27N3O5S,385.1671,DTXSID3023059,DTXSID3023059,Compound_3083,Spectra_3083
3084,5415441,CAS_RN: 5415-44-1,"1,3,7-Trimethyluric acid",CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C,"InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)",BYXCFUMGEBZDDI-UHFFFAOYSA-N,C8H10N4O3,210.0753,-,-,Compound_3084,Spectra_3084
3085,2642719,CAS_RN: 2642-71-9,Azinphos ethyl,CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1,"InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3",RQVGAIADHNPSME-UHFFFAOYSA-N,C12H16N3O3PS2,345.0371,DTXSID60467650,DTXSID60467650,Compound_3085,Spectra_3085
3086,86500,CAS_RN: 86-50-0,Azinphos methyl,COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1,"InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3",CJJOSEISRRTUQB-UHFFFAOYSA-N,C10H12N3O3PS2,317.0058,DTXSID5047374,DTXSID5047374,Compound_3086,Spectra_3086
3087,NULL,CAS_RN: NULL,L-Alanine methyl ester,CC(C(=O)OC)N,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1",DWKPPFQULDPWHX-VKHMYHEASA-N,C4H9NO2,103.0633,-,-,Compound_3087,Spectra_3087
3088,6674222,CAS_RN: 6674-22-2,"1,8-Diazabicyclo [5.4.0]undec-7-ene",C1CCC2=NCCCN2CC1,InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2,GQHTUMJGOHRCHB-UHFFFAOYSA-N,C9H16N2,152.1313,DTXSID3024289,DTXSID3024289,Compound_3088,Spectra_3088
3089,71626114,CAS_RN: 71626-11-4,Benalaxyl,CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2,"InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3",CJPQIRJHIZUAQP-UHFFFAOYSA-N,C20H23NO3,325.1678,DTXSID7022540,DTXSID7022540,Compound_3089,Spectra_3089
3090,2156276,CAS_RN: 2156-27-6,Benproperine,CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3,"InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3",JTUQXGZRVLWBCR-UHFFFAOYSA-N,C21H27NO,309.2093,DTXSID3047340,DTXSID3047340,Compound_3090,Spectra_3090
3091,322350,CAS_RN: 322-35-0,Benserazide,C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O,"InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)",BNQDCRGUHNALGH-UHFFFAOYSA-N,C10H15N3O5,257.1012,-,-,Compound_3091,Spectra_3091
3092,586389,CAS_RN: 586-38-9,3-Anisic acid,COC1=CC=CC(=C1)C(=O)O,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",XHQZJYCNDZAGLW-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID9047388,DTXSID9047388,Compound_3092,Spectra_3092
3093,98102,CAS_RN: 98-10-2,Benzenesulfonamide,C1=CC=C(C=C1)S(=O)(=O)N,"InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",KHBQMWCZKVMBLN-UHFFFAOYSA-N,C6H7NO2S,157.0197,DTXSID0047323,DTXSID0047323,Compound_3093,Spectra_3093
3094,2772454,CAS_RN: 2772-45-4,"2,4-Bis(2-phenyl-2-propanyl)phenol",CC(C)(C1=CC=CC=C1)C2=CC(=C(C=C2)O)C(C)(C)C3=CC=CC=C3,"InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3",FMUYQRFTLHAARI-UHFFFAOYSA-N,C24H26O,330.1984,DTXSID9020328,DTXSID9020328,Compound_3094,Spectra_3094
3095,153559490,CAS_RN: 153559-49-0,Bexarotene,CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C,"InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)",NAVMQTYZDKMPEU-UHFFFAOYSA-N,C24H28O2,348.2089,DTXSID50861668,DTXSID50861668,Compound_3095,Spectra_3095
3096,105679,CAS_RN: 105-67-9,"2,4-Dimethylphenol",CC1=CC(=C(C=C1)O)C,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",KUFFULVDNCHOFZ-UHFFFAOYSA-N,C8H10O,122.0732,DTXSID7021948,DTXSID7021948,Compound_3096,Spectra_3096
3097,51285,CAS_RN: 51-28-5,"2,4-Dinitrophenol",C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",UFBJCMHMOXMLKC-UHFFFAOYSA-N,C6H4N2O5,184.0120,DTXSID9024770,DTXSID9024770,Compound_3097,Spectra_3097
3098,15435297,CAS_RN: 15435-29-7,Bromochlorophene,C1=C(C=C(C(=C1Br)O)CC2=CC(=CC(=C2O)Br)Cl)Cl,"InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2",TYBHZVUFOINFDV-UHFFFAOYSA-N,C13H8Br2Cl2O2,423.8268,DTXSID7032470,DTXSID7032470,Compound_3098,Spectra_3098
3099,121142,CAS_RN: 121-14-2,"2,4-Dinitrotoluene",CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",RMBFBMJGBANMMK-UHFFFAOYSA-N,C7H6N2O4,182.0328,DTXSID5021126,DTXSID5021126,Compound_3099,Spectra_3099
3100,13181174,CAS_RN: 13181-17-4,Bromofenoxim,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O/N=C/C2=CC(=C(C(=C2)Br)O)Br,"InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+",XTFNPKDYCLFGPV-OMCISZLKSA-N,C13H7Br2N3O6,458.8702,DTXSID2037631,DTXSID2037631,Compound_3100,Spectra_3100
3101,95874,CAS_RN: 95-87-4,"2,5-Dimethylphenol",CC1=CC(=C(C=C1)C)O,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",NKTOLZVEWDHZMU-UHFFFAOYSA-N,C8H10O,122.0732,DTXSID8021355,DTXSID8021355,Compound_3101,Spectra_3101
3102,1002842,CAS_RN: 1002-84-2,Pentadecanoic acid,CCCCCCCCCCCCCCC(=O)O,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",WQEPLUUGTLDZJY-UHFFFAOYSA-N,C15H30O2,242.2246,DTXSID40891494,DTXSID40891494,Compound_3102,Spectra_3102
3103,579668,CAS_RN: 579-66-8,"2,6-Diethylaniline",CCC1=C(C(=CC=C1)CC)N,"InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3",FOYHNROGBXVLLX-UHFFFAOYSA-N,C10H15N,149.1204,DTXSID5021122,DTXSID5021122,Compound_3103,Spectra_3103
3104,5657192,CAS_RN: 5657-19-2,2-Furoylglycine,C1=COC(=C1)C(=O)NCC(=O)O,"InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)",KSPQDMRTZZYQLM-UHFFFAOYSA-N,C7H7NO4,169.0375,DTXSID8047260,DTXSID8047260,Compound_3104,Spectra_3104
3105,90437,CAS_RN: 90-43-7,2-Phenylphenol,C1=CC=C(C=C1)C2=CC=CC=C2O,"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H",LLEMOWNGBBNAJR-UHFFFAOYSA-N,C12H10O,170.0732,DTXSID1058391,DTXSID1058391,Compound_3105,Spectra_3105
3106,154361509,CAS_RN: 154361-50-9,Capecitabine,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O,"InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1",GAGWJHPBXLXJQN-UORFTKCHSA-N,C15H22FN3O6,359.1493,-,-,Compound_3106,Spectra_3106
3107,133062,CAS_RN: 133-06-2,Captan,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",LDVVMCZRFWMZSG-UHFFFAOYSA-N,C9H8Cl3NO2S,298.9341,DTXSID7057945,DTXSID7057945,Compound_3107,Spectra_3107
3108,63252,CAS_RN: 63-25-2,Carbaryl,CNC(=O)OC1=CC=CC2=CC=CC=C21,"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)",CVXBEEMKQHEXEN-UHFFFAOYSA-N,C12H11NO2,201.0790,DTXSID7022592,DTXSID7022592,Compound_3108,Spectra_3108
3109,96708,CAS_RN: 96-70-8,2-tert-Butyl-4-ethylphenol,CCC1=CC(=C(C=C1)O)C(C)(C)C,"InChI=1S/C12H18O/c1-5-9-6-7-11(13)10(8-9)12(2,3)4/h6-8,13H,5H2,1-4H3",LZHCVNIARUXHAL-UHFFFAOYSA-N,C12H18O,178.1358,DTXSID60747025,DTXSID60747025,Compound_3109,Spectra_3109
3110,35554440,CAS_RN: 35554-44-0,Enilconazole,C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl,"InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2",PZBPKYOVPCNPJY-UHFFFAOYSA-N,C14H14Cl2N2O,296.0483,DTXSID50202496,DTXSID50202496,Compound_3110,Spectra_3110
3111,492397,CAS_RN: 492-39-7,Cathine,CC(C(C1=CC=CC=C1)O)N,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1",DLNKOYKMWOXYQA-IONNQARKSA-N,C9H13NO,151.0997,DTXSID5037498,DTXSID5037498,Compound_3111,Spectra_3111
3112,81334341,CAS_RN: 81334-34-1,Imazapyr,CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,"InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)",CLQMBPJKHLGMQK-UHFFFAOYSA-N,C13H15N3O3,261.1113,DTXSID3020122,DTXSID3020122,Compound_3112,Spectra_3112
3113,53994733,CAS_RN: 53994-73-3,Cefaclor,C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl,"InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1",QYIYFLOTGYLRGG-GPCCPHFNSA-N,C15H14ClN3O4S,367.0394,-,-,Compound_3113,Spectra_3113
3114,50370122,CAS_RN: 50370-12-2,Cefadroxil,CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O,"InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1",BOEGTKLJZSQCCD-UEKVPHQBSA-N,C16H17N3O5S,363.0889,DTXSID2049424,DTXSID2049424,Compound_3114,Spectra_3114
3115,771506,CAS_RN: 771-50-6,Indole-3-carboxylic acid,C1=CC=C2C(=C1)C(=CN2)C(=O)O,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",KMAKOBLIOCQGJP-UHFFFAOYSA-N,C9H7NO2,161.0477,DTXSID3041619,DTXSID3041619,Compound_3115,Spectra_3115
3116,78439062,CAS_RN: 78439-06-2,Ceftazidime,CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-],"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1",ORFOPKXBNMVMKC-DWVKKRMSSA-N,C22H22N6O7S2,546.0991,DTXSID10862853,DTXSID10862853,Compound_3116,Spectra_3116
3117,144550061,CAS_RN: 144550-06-1,Iodosulfuron-methyl,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)OC,"InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22)",VWGAYSCWLXQJBQ-UHFFFAOYSA-N,C14H14IN5O6S,506.9710,DTXSID9022651,DTXSID9022651,Compound_3117,Spectra_3117
3118,1076199808,CAS_RN: 1076199-80-8,Cetirizine N-oxide,C1C[N+](CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)(CCOCC(=O)O)[O-],"InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)",IVDOUUOLLFEMJQ-UHFFFAOYSA-N,C21H25ClN2O4,404.1503,DTXSID2060410,DTXSID2060410,Compound_3118,Spectra_3118
3119,119937,CAS_RN: 119-93-7,2-Tolidine,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N,"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",NUIURNJTPRWVAP-UHFFFAOYSA-N,C14H16N2,212.1313,DTXSID1059159,DTXSID1059159,Compound_3119,Spectra_3119
3120,NULL,CAS_RN: NULL,"N-(2,6-Dimethylphenyl)-N-(methoxyacetyl) alanine",CC1=C(C(=CC=C1)C)N(C(C)C(=O)O)C(=O)COC,"InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)",ZRIKZVLHMGYCIR-UHFFFAOYSA-N,C14H19NO4,265.1314,-,-,Compound_3120,Spectra_3120
3121,140669,CAS_RN: 140-66-9,4-tert-Octylphenol,CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O,"InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3",ISAVYTVYFVQUDY-UHFFFAOYSA-N,C14H22O,206.1671,DTXSID7029241,DTXSID7029241,Compound_3121,Spectra_3121
3122,82939,CAS_RN: 82-93-9,Chlorcyclizine,CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,"InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",WFNAKBGANONZEQ-UHFFFAOYSA-N,C18H21ClN2,300.1393,DTXSID1040619,DTXSID1040619,Compound_3122,Spectra_3122
3123,60093,CAS_RN: 60-09-3,4-Aminoazobenzene,C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2",QPQKUYVSJWQSDY-UHFFFAOYSA-N,C12H11N3,197.0953,DTXSID2021864,DTXSID2021864,Compound_3123,Spectra_3123
3124,100970,CAS_RN: 100-97-0,Hexamethylenetetramine,C1N2CN3CN1CN(C2)C3,InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2,VKYKSIONXSXAKP-UHFFFAOYSA-N,C6H12N4,140.1062,DTXSID0020523,DTXSID0020523,Compound_3124,Spectra_3124
3125,21050953,CAS_RN: 21050-95-3,1-Chlorobenzotriazole,C1=CC=C2C(=C1)N=NN2Cl,InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,INOGLHRUEYDAHX-UHFFFAOYSA-N,C6H4ClN3,153.0094,DTXSID90165596,DTXSID90165596,Compound_3125,Spectra_3125
3126,NULL,CAS_RN: NULL,4-Hydroxytamoxifen,CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3,"InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-",TXUZVZSFRXZGTL-QPLCGJKRSA-N,C26H29NO2,387.2198,DTXSID0020529,DTXSID0020529,Compound_3126,Spectra_3126
3127,1891958,CAS_RN: 1891-95-8,Chloroxynil,C1=C(C=C(C(=C1Cl)O)Cl)C#N,"InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",YRSSHOVRSMQULE-UHFFFAOYSA-N,C7H3Cl2NO,186.9592,DTXSID1041681,DTXSID1041681,Compound_3127,Spectra_3127
3128,33228443,CAS_RN: 33228-44-3,4-Pentylaniline,CCCCCC1=CC=C(C=C1)N,"InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3",DGFTWBUZRHAHTH-UHFFFAOYSA-N,C11H17N,163.1361,DTXSID6025145,DTXSID6025145,Compound_3128,Spectra_3128
3129,51525,CAS_RN: 51-52-5,Propylthiouracil,CCCC1=CC(=O)NC(=S)N1,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",KNAHARQHSZJURB-UHFFFAOYSA-N,C7H10N2OS,170.0514,DTXSID2021652,DTXSID2021652,Compound_3129,Spectra_3129
3130,10016203,CAS_RN: 10016-20-3,α-Cyclodextrin,C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O,"InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1",HFHDHCJBZVLPGP-RWMJIURBSA-N,C36H60O30,972.3169,DTXSID6027218,DTXSID6027218,Compound_3130,Spectra_3130
3131,1191500,CAS_RN: 1191-50-0,Myristyl sulfate,CCCCCCCCCCCCCCOS(=O)(=O)O,"InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)",URLJMZWTXZTZRR-UHFFFAOYSA-N,C14H30O4S,294.1865,DTXSID50205124,DTXSID50205124,Compound_3131,Spectra_3131
3132,NULL,CAS_RN: NULL,AVE8923,CCCOC1=C(C(=C(S1)C(=O)N2CCC(CC2)C3=C(C=CC(=C3)CN)F)C)Br,"InChI=1S/C21H26BrFN2O2S/c1-3-10-27-21-18(22)13(2)19(28-21)20(26)25-8-6-15(7-9-25)16-11-14(12-24)4-5-17(16)23/h4-5,11,15H,3,6-10,12,24H2,1-2H3",IFWLUOOAWLUBQN-UHFFFAOYSA-N,C21H26BrFN2O2S,468.0882,DTXSID2021151,DTXSID2021151,Compound_3132,Spectra_3132
3133,110269,CAS_RN: 110-26-9,"N,N'-Methylenebisacrylamide",C=CC(=O)NCNC(=O)C=C,"InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)",ZIUHHBKFKCYYJD-UHFFFAOYSA-N,C7H10N2O2,154.0742,DTXSID3046451,DTXSID3046451,Compound_3133,Spectra_3133
3134,103333,CAS_RN: 103-33-3,Azobenzene,C1=CC=C(C=C1)N=NC2=CC=CC=C2,InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H,DMLAVOWQYNRWNQ-UHFFFAOYSA-N,C12H10N2,182.0844,DTXSID9020243,DTXSID9020243,Compound_3134,Spectra_3134
3135,3089552,CAS_RN: 3089-55-2,Benzyl octyl adipate,CCCCCCCCOC(=O)CCCCC(=O)OCC1=CC=CC=C1,"InChI=1S/C21H32O4/c1-2-3-4-5-6-12-17-24-20(22)15-10-11-16-21(23)25-18-19-13-8-7-9-14-19/h7-9,13-14H,2-6,10-12,15-18H2,1H3",DECACTMEFWAFRE-UHFFFAOYSA-N,C21H32O4,348.2301,DTXSID9020247,DTXSID9020247,Compound_3135,Spectra_3135
3136,253450098,CAS_RN: 253450-09-8,Besonprodil,C1CN(CCC1CC2=CC=C(C=C2)F)CCS(=O)C3=CC4=C(C=C3)NC(=O)O4,"InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)",FCBQJNCAKZSIAH-UHFFFAOYSA-N,C21H23FN2O3S,402.1413,DTXSID4044581,DTXSID4044581,Compound_3136,Spectra_3136
3137,599713,CAS_RN: 599-71-3,N-Hydroxybenzenesulfonamide,C1=CC=C(C=C1)S(=O)(=O)NO,"InChI=1S/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H",BRMDATNYMUMZLN-UHFFFAOYSA-N,C6H7NO3S,173.0147,DTXSID8024151,DTXSID8024151,Compound_3137,Spectra_3137
3138,118074070,CAS_RN: 118074-07-0,Clarithromycin N-oxide,CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[N+](C)(C)[O-])O)(C)OC)C)C)O)(C)O,"InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",KDRPFIWYMNONLJ-KCBOHYOISA-N,C38H69NO14,763.4718,DTXSID50889347,DTXSID50889347,Compound_3138,Spectra_3138
3139,81823,CAS_RN: 81-82-3,Coumachlor,CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O,"InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3",DEKWZWCFHUABHE-UHFFFAOYSA-N,C19H15ClO4,342.0659,DTXSID8034665,DTXSID8034665,Compound_3139,Spectra_3139
3140,117522,CAS_RN: 117-52-2,Coumafuryl,CC(=O)CC(C1=CC=CO1)C2=C(C3=CC=CC=C3OC2=O)O,"InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3",JFIXKFSJCQNGEK-UHFFFAOYSA-N,C17H14O5,298.0841,DTXSID3022748,DTXSID3022748,Compound_3140,Spectra_3140
3141,1836755,CAS_RN: 1836-75-5,Nitrofen,C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl,InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H,XITQUSLLOSKDTB-UHFFFAOYSA-N,C12H7Cl2NO3,282.9803,DTXSID8022749,DTXSID8022749,Compound_3141,Spectra_3141
3142,114753514,CAS_RN: 114753-51-4,"(-)-CP-47,497",CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O,"InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m0/s1",ZWWRREXSUJTKNN-FUHWJXTLSA-N,C21H34O2,318.2559,DTXSID50227886,DTXSID50227886,Compound_3142,Spectra_3142
3143,179420178,CAS_RN: 179420-17-8,CJ-013610,CC1=NC=CN1C2=CC=C(C=C2)SC3=CC=CC(=C3)C4(CCOCC4)C(=O)N,"InChI=1S/C22H23N3O2S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26)",VPTONMHDLLMOOV-UHFFFAOYSA-N,C22H23N3O2S,393.1511,DTXSID5022770,DTXSID5022770,Compound_3143,Spectra_3143
3144,483636,CAS_RN: 483-63-6,Crotamiton,CCN(C1=CC=CC=C1C)C(=O)C=CC,"InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+",DNTGGZPQPQTDQF-XBXARRHUSA-N,C13H17NO,203.1310,-,-,Compound_3144,Spectra_3144
3145,6168769,CAS_RN: 6168-76-9,Crotetamide,CCC(C(=O)N(C)C)N(CC)C(=O)C=CC,"InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+",LSAMUAYPDHUBQD-RMKNXTFCSA-N,C12H22N2O2,226.1681,-,-,Compound_3145,Spectra_3145
3146,105512069,CAS_RN: 105512-06-9,Clodinafop-propargyl,CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl,"InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1",JBDHZKLJNAIJNC-LLVKDONJSA-N,C17H13ClFNO4,349.0517,DTXSID5024059,DTXSID5024059,Compound_3146,Spectra_3146
3147,74115245,CAS_RN: 74115-24-5,Clofentezine,C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H,UXADOQPNKNTIHB-UHFFFAOYSA-N,C14H8Cl2N4,302.0126,-,-,Compound_3147,Spectra_3147
3148,88120,CAS_RN: 88-12-0,N-Vinyl-2-pyrrolidone,C=CN1CCCC1=O,"InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2",WHNWPMSKXPGLAX-UHFFFAOYSA-N,C6H9NO,111.0684,DTXSID9022360,DTXSID9022360,Compound_3148,Spectra_3148
3149,201530418,CAS_RN: 201530-41-8,Deferasirox,C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O,"InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)",BOFQWVMAQOTZIW-UHFFFAOYSA-N,C21H15N3O4,373.1063,DTXSID9048011,DTXSID9048011,Compound_3149,Spectra_3149
3150,1843056,CAS_RN: 1843-05-6,Octabenzone,CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O,"InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3",QUAMTGJKVDWJEQ-UHFFFAOYSA-N,C21H26O3,326.1882,-,-,Compound_3150,Spectra_3150
3151,172618052,CAS_RN: 172618-05-2,CP-100829,C1=C2C(=CC(=C1F)Cl)N(C(=O)C2=C(C3=CC(=CS3)Cl)O)C(=O)N,"InChI=1S/C14H7Cl2FN2O3S/c15-5-1-10(23-4-5)12(20)11-6-2-8(17)7(16)3-9(6)19(13(11)21)14(18)22/h1-4,20H,(H2,18,22)/b12-11-",RQPSIRZEVZUYOF-QXMHVHEDSA-N,C14H7Cl2FN2O3S,371.9538,DTXSID6020692,DTXSID6020692,Compound_3151,Spectra_3151
3152,14611519,CAS_RN: 14611-51-9,Selegiline,CC(CC1=CC=CC=C1)N(C)CC#C,"InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1",MEZLKOACVSPNER-GFCCVEGCSA-N,C13H17N,187.1361,DTXSID50175272,DTXSID50175272,Compound_3152,Spectra_3152
3153,NULL,CAS_RN: NULL,Selegiline N-oxide,CC(CC1=CC=CC=C1)[N+](C)(CC#C)[O-],"InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-,14?/m1/s1",IVFPCTFUZXEDKP-PUODRLBUSA-N,C13H17NO,203.1310,DTXSID7022384,DTXSID7022384,Compound_3153,Spectra_3153
3154,1034011,CAS_RN: 1034-01-1,Octyl gallate,CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O,"InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3",NRPKURNSADTHLJ-UHFFFAOYSA-N,C15H22O5,282.1467,DTXSID8022167,DTXSID8022167,Compound_3154,Spectra_3154
3155,1177873,CAS_RN: 1177-87-3,Dexamethasone acetate,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1",AKUJBENLRBOFTD-RPRRAYFGSA-N,C24H31FO6,434.2105,DTXSID0040707,DTXSID0040707,Compound_3155,Spectra_3155
3156,113734182,CAS_RN: 113734-18-2,CP-114271,CC(CC1=CC=C(C=C1)OCC(=O)O)NCC(C2=CSC(=N2)C(F)(F)F)O,"InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25)",YVIXXPCJZAUQHJ-UHFFFAOYSA-N,C17H19F3N2O4S,404.1018,DTXSID5021209,DTXSID5021209,Compound_3156,Spectra_3156
3157,5355168,CAS_RN: 5355-16-8,Diaveridine,COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC,"InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)",LDBTVAXGKYIFHO-UHFFFAOYSA-N,C13H16N4O2,260.1273,-,-,Compound_3157,Spectra_3157
3158,NULL,CAS_RN: NULL,CP-401387,CCC1=NN(C2=C1C=CC(=C2)C3(CCC(CC3)C(=O)O)C#N)C4CCCCC4,"InChI=1S/C23H29N3O2/c1-2-20-19-9-8-17(23(15-24)12-10-16(11-13-23)22(27)28)14-21(19)26(25-20)18-6-4-3-5-7-18/h8-9,14,16,18H,2-7,10-13H2,1H3,(H,27,28)",PRUGWHGQBHEDAX-UHFFFAOYSA-N,C23H29N3O2,379.2260,-,-,Compound_3158,Spectra_3158
3159,NULL,CAS_RN: NULL,CP-471358,C1CCC(C1)(C(=O)NO)N(CCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)F,"InChI=1S/C21H23FN2O7S/c22-15-3-5-16(6-4-15)31-17-7-9-18(10-8-17)32(29,30)24(14-11-19(25)26)21(20(27)23-28)12-1-2-13-21/h3-10,28H,1-2,11-14H2,(H,23,27)(H,25,26)",VHHGUBHZBLPTKL-UHFFFAOYSA-N,C21H23FN2O7S,466.1210,-,-,Compound_3159,Spectra_3159
3160,97234,CAS_RN: 97-23-4,Dichlorophen,C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O,"InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2",MDNWOSOZYLHTCG-UHFFFAOYSA-N,C13H10Cl2O2,268.0058,-,-,Compound_3160,Spectra_3160
3161,230954093,CAS_RN: 230954-09-3,CP-544439,C1COCCC1(C(=O)NO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)F,"InChI=1S/C18H19FN2O6S/c19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h1-8,21,23H,9-12H2,(H,20,22)",ZBRHTUMWSDPCMI-UHFFFAOYSA-N,C18H19FN2O6S,410.0948,DTXSID7030698,DTXSID7030698,Compound_3161,Spectra_3161
3162,62737,CAS_RN: 62-73-7,Dichlorvos,COP(=O)(OC)OC=C(Cl)Cl,"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3",OEBRKCOSUFCWJD-UHFFFAOYSA-N,C4H7Cl2O4P,219.9459,DTXSID8041292,DTXSID8041292,Compound_3162,Spectra_3162
3163,101831372,CAS_RN: 101831-37-2,Diclazuril,C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,"InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)",ZSZFUDFOPOMEET-UHFFFAOYSA-N,C17H9Cl3N4O2,405.9791,DTXSID9047382,DTXSID9047382,Compound_3163,Spectra_3163
3164,5579668,CAS_RN: 5579-66-8,PEG n10,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,"InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2",DTPCFIHYWYONMD-UHFFFAOYSA-N,C20H42O11,458.2727,DTXSID8025595,DTXSID8025595,Compound_3164,Spectra_3164
3165,6809707,CAS_RN: 6809-70-7,PEG n11,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,"InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2",PSVXZQVXSXSQRO-UHFFFAOYSA-N,C22H46O12,502.2989,DTXSID8020123,DTXSID8020123,Compound_3165,Spectra_3165
3166,6790096,CAS_RN: 6790-09-6,PEG n12,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,"InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2",WRZXKWFJEFFURH-UHFFFAOYSA-N,C24H50O13,546.3251,DTXSID20184896,DTXSID20184896,Compound_3166,Spectra_3166
3167,17598968,CAS_RN: 17598-96-8,PEG n13,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,"InChI=1S/C26H54O14/c27-1-3-29-5-7-31-9-11-33-13-15-35-17-19-37-21-23-39-25-26-40-24-22-38-20-18-36-16-14-34-12-10-32-8-6-30-4-2-28/h27-28H,1-26H2",AKWFJQNBHYVIPY-UHFFFAOYSA-N,C26H54O14,590.3514,DTXSID2047270,DTXSID2047270,Compound_3167,Spectra_3167
3168,NULL,CAS_RN: NULL,PEG n14,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,"InChI=1S/C28H58O15/c29-1-3-31-5-7-33-9-11-35-13-15-37-17-19-39-21-23-41-25-27-43-28-26-42-24-22-40-20-18-38-16-14-36-12-10-34-8-6-32-4-2-30/h29-30H,1-28H2",ILLKMACMBHTSHP-UHFFFAOYSA-N,C28H58O15,634.3776,DTXSID4060521,DTXSID4060521,Compound_3168,Spectra_3168
3169,NULL,CAS_RN: NULL,PEG n15,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,"InChI=1S/C30H62O16/c31-1-3-33-5-7-35-9-11-37-13-15-39-17-19-41-21-23-43-25-27-45-29-30-46-28-26-44-24-22-42-20-18-40-16-14-38-12-10-36-8-6-34-4-2-32/h31-32H,1-30H2",OWTQQPNDSWCHOV-UHFFFAOYSA-N,C30H62O16,678.4038,DTXSID30891488,DTXSID30891488,Compound_3169,Spectra_3169
3170,NULL,CAS_RN: NULL,PEG n16,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,"InChI=1S/C32H66O17/c33-1-3-35-5-7-37-9-11-39-13-15-41-17-19-43-21-23-45-25-27-47-29-31-49-32-30-48-28-26-46-24-22-44-20-18-42-16-14-40-12-10-38-8-6-36-4-2-34/h33-34H,1-32H2",DHORSBRLGKJPFC-UHFFFAOYSA-N,C32H66O17,722.4300,DTXSID8041797,DTXSID8041797,Compound_3170,Spectra_3170
3171,147944,CAS_RN: 147-94-4,Cytarabine,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1",UHDGCWIWMRVCDJ-CCXZUQQUSA-N,C9H13N3O5,243.0855,DTXSID3041798,DTXSID3041798,Compound_3171,Spectra_3171
3172,1783966,CAS_RN: 1783-96-6,D-(-)-Aspartic acid,C(C(C(=O)O)N)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",CKLJMWTZIZZHCS-UWTATZPHSA-N,C4H7NO4,133.0375,DTXSID7020970,DTXSID7020970,Compound_3172,Spectra_3172
3173,153946,CAS_RN: 153-94-6,D-(+)-Tryptophan,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",QIVBCDIJIAJPQS-SECBINFHSA-N,C11H12N2O2,204.0899,-,-,Compound_3173,Spectra_3173
3174,65928587,CAS_RN: 65928-58-7,Dienogest,CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O,"InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1",AZFLJNIPTRTECV-FUMNGEBKSA-N,C20H25NO2,311.1885,DTXSID7047273,DTXSID7047273,Compound_3174,Spectra_3174
3175,NULL,CAS_RN: NULL,Didecyldimethylammonium,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,"InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1",JGFDZZLUDWMUQH-UHFFFAOYSA-N,C22H48N,326.3787,-,-,Compound_3175,Spectra_3175
3176,136458,CAS_RN: 136-45-8,"Dipropyl pyridine-2,5-dicarboxylate",CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC,"InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3",IITCWRFYJWUUPC-UHFFFAOYSA-N,C13H17NO4,251.1158,-,-,Compound_3176,Spectra_3176
3177,34205215,CAS_RN: 34205-21-5,Dimefuron,CC(C)(C)C1=NN(C(=O)O1)C2=C(C=C(C=C2)NC(=O)N(C)C)Cl,"InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)",DHWRNDJOGMTCPB-UHFFFAOYSA-N,C15H19ClN4O3,338.1146,DTXSID6032354,DTXSID6032354,Compound_3177,Spectra_3177
3178,10563298,CAS_RN: 10563-29-8,Dimethyldipropylenetriamine,CN(C)CCCNCCCN,"InChI=1S/C8H21N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-9H2,1-2H3",OMKZWUPRGQMQJC-UHFFFAOYSA-N,C8H21N3,159.1735,DTXSID9023881,DTXSID9023881,Compound_3178,Spectra_3178
3179,149961524,CAS_RN: 149961-52-4,Dimoxystrobin,CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC,"InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18-",WXUZAHCNPWONDH-UZYVYHOESA-N,C19H22N2O3,326.1630,DTXSID2021440,DTXSID2021440,Compound_3179,Spectra_3179
3180,759944,CAS_RN: 759-94-4,EPTC,CCCN(CCC)C(=O)SCC,"InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3",GUVLYNGULCJVDO-UHFFFAOYSA-N,C9H19NOS,189.1187,DTXSID1048596,DTXSID1048596,Compound_3180,Spectra_3180
3181,165252700,CAS_RN: 165252-70-0,Dinotefuran,CN=C(NCC1CCOC1)N[N+](=O)[O-],"InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)",YKBZOVFACRVRJN-UHFFFAOYSA-N,C7H14N4O3,202.1066,DTXSID9027441,DTXSID9027441,Compound_3181,Spectra_3181
3182,NULL,CAS_RN: NULL,PharmaGSID 48513,CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCC(C4CO)O,"InChI=1S/C30H30F7N3O3/c1-16-9-20(31)5-6-21(16)22-13-26(40-8-7-25(42)24(40)15-41)38-14-23(22)39(4)27(43)28(2,3)17-10-18(29(32,33)34)12-19(11-17)30(35,36)37/h5-6,9-14,24-25,41-42H,7-8,15H2,1-4H3",QOOXCQFWUYVSGU-UHFFFAOYSA-N,C30H30F7N3O3,613.2175,-,-,Compound_3182,Spectra_3182
3183,1085989,CAS_RN: 1085-98-9,Dichlofluanid,CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl,"InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3",WURGXGVFSMYFCG-UHFFFAOYSA-N,C9H11Cl2FN2O2S2,331.9623,DTXSID6023575,DTXSID6023575,Compound_3183,Spectra_3183
3184,563122,CAS_RN: 563-12-2,Ethion,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,"InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3",RIZMRRKBZQXFOY-UHFFFAOYSA-N,C9H22O4P2S4,383.9876,DTXSID70747511,DTXSID70747511,Compound_3184,Spectra_3184
3185,13194484,CAS_RN: 13194-48-4,Ethoprophos,CCCSP(=O)(OCC)SCCC,"InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3",VJYFKVYYMZPMAB-UHFFFAOYSA-N,C8H19O2PS2,242.0564,DTXSID4040713,DTXSID4040713,Compound_3185,Spectra_3185
3186,22224926,CAS_RN: 22224-92-6,Fenamiphos,CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C,"InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)",ZCJPOPBZHLUFHF-UHFFFAOYSA-N,C13H22NO3PS,303.1058,DTXSID8022901,DTXSID8022901,Compound_3186,Spectra_3186
3187,122145,CAS_RN: 122-14-5,Fenitrothion,CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],"InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3",ZNOLGFHPUIJIMJ-UHFFFAOYSA-N,C9H12NO5PS,277.0174,DTXSID2047274,DTXSID2047274,Compound_3187,Spectra_3187
3188,55389,CAS_RN: 55-38-9,Fenthion,CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC,"InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3",PNVJTZOFSHSLTO-UHFFFAOYSA-N,C10H15O3PS2,278.0200,DTXSID2046200,DTXSID2046200,Compound_3188,Spectra_3188
3189,291305061,CAS_RN: 291305-06-1,UK-373911,CNC1CCC(C2=C1C=C(C=C2)S(=O)(=O)N)C3=CC(=C(C=C3)Cl)Cl,"InChI=1S/C17H18Cl2N2O2S/c1-21-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(9-14(13)17)24(20,22)23/h2-4,6,8-9,12,17,21H,5,7H2,1H3,(H2,20,22,23)/t12-,17-/m0/s1",HGBGXSPIBLZGHS-SJCJKPOMSA-N,C17H18Cl2N2O2S,384.0466,-,-,Compound_3189,Spectra_3189
3190,188489078,CAS_RN: 188489-07-8,Flufenpyr-ethyl,CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C(=C(C=N2)C(F)(F)F)C)F)Cl,"InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3",DNUAYCRATWAJQE-UHFFFAOYSA-N,C16H13ClF4N2O4,408.0500,DTXSID3047265,DTXSID3047265,Compound_3190,Spectra_3190
3191,17692318,CAS_RN: 17692-31-8,Dropropizine,C1CN(CCN1CC(CO)O)C2=CC=CC=C2,"InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2",PTVWPYVOOKLBCG-UHFFFAOYSA-N,C13H20N2O2,236.1525,DTXSID6021824,DTXSID6021824,Compound_3191,Spectra_3191
3192,87990,CAS_RN: 87-99-0,Xylitol,C(C(C(C(CO)O)O)O)O,"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+",HEBKCHPVOIAQTA-SCDXWVJYSA-N,C5H12O5,152.0685,DTXSID8047266,DTXSID8047266,Compound_3192,Spectra_3192
3193,NULL,CAS_RN: NULL,FR073317,CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC(=O)C,"InChI=1S/C19H21N3O8/c1-9(24)22-14-6-21-13-4-11(7-23)5-15(27-3)16(13)12(8-28-18(20)26)19(30-21,17(14)22)29-10(2)25/h4-5,7,12,14,17H,6,8H2,1-3H3,(H2,20,26)",BUZDGGFWWPZBIN-UHFFFAOYSA-N,C19H21N3O8,419.1329,DTXSID5020449,DTXSID5020449,Compound_3193,Spectra_3193
3194,NULL,CAS_RN: NULL,FR130739,CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N=CC=C2,"InChI=1S/C24H23N7/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-9,11-15H,2-3,10,16H2,1H3,(H,27,28,29,30)",YILJWHUIUCRKEU-UHFFFAOYSA-N,C24H23N7,409.2015,DTXSID4046787,DTXSID4046787,Compound_3194,Spectra_3194
3195,112733069,CAS_RN: 112733-06-9,Zenarestat,C1=CC2=C(C=C1Cl)N(C(=O)N(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O,"InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)",SXONDGSPUVNZLO-UHFFFAOYSA-N,C17H11BrClFN2O4,439.9575,DTXSID50204354,DTXSID50204354,Compound_3195,Spectra_3195
3196,129453618,CAS_RN: 129453-61-8,Fulvestrant,CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F,"InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1",VWUXBMIQPBEWFH-WCCTWKNTSA-N,C32H47F5O3S,606.3166,DTXSID70218291,DTXSID70218291,Compound_3196,Spectra_3196
3197,33703081,CAS_RN: 33703-08-1,Bis(7-methyloctyl) adipate,CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C,"InChI=1S/C24H46O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4/h21-22H,5-20H2,1-4H3",AYWLCKHHUFBVGJ-UHFFFAOYSA-N,C24H46O4,398.3396,DTXSID40218122,DTXSID40218122,Compound_3197,Spectra_3197
3198,52806538,CAS_RN: 52806-53-8,Hydroxyflutamide,CC(C)(C(=Nc1ccc(c(c1)C(F)(F)F)N(=O)=O)O)O,"InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)",YPQLFJODEKMJEF-UHFFFAOYSA-N,C11H11F3N2O4,292.0671,DTXSID80170053,DTXSID80170053,Compound_3198,Spectra_3198
3199,106445,CAS_RN: 106-44-5,4-Methylphenol,CC1=CC=C(C=C1)O,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",IWDCLRJOBJJRNH-UHFFFAOYSA-N,C7H8O,108.0575,DTXSID90217766,DTXSID90217766,Compound_3199,Spectra_3199
3200,74011588,CAS_RN: 74011-58-8,Enoxacin,CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O,"InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)",IDYZIJYBMGIQMJ-UHFFFAOYSA-N,C15H17FN4O3,320.1285,DTXSID10183015,DTXSID10183015,Compound_3200,Spectra_3200
3201,121915,CAS_RN: 121-91-5,Isophthalic acid,C1=CC(=CC(=C1)C(=O)O)C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",QQVIHTHCMHWDBS-UHFFFAOYSA-N,C8H6O4,166.0266,DTXSID20218307,DTXSID20218307,Compound_3201,Spectra_3201
3202,91532,CAS_RN: 91-53-2,Ethoxyquin,CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,"InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3",DECIPOUIJURFOJ-UHFFFAOYSA-N,C14H19NO,217.1467,DTXSID3022877,DTXSID3022877,Compound_3202,Spectra_3202
3203,139149556,CAS_RN: 139149-55-6,SB202235,C1C(C2=C(O1)C=C(C=C2)OCC3=CC=CC=C3)N(C(=O)N)O,"InChI=1S/C16H16N2O4/c17-16(19)18(20)14-10-22-15-8-12(6-7-13(14)15)21-9-11-4-2-1-3-5-11/h1-8,14,20H,9-10H2,(H2,17,19)/t14-/m1/s1",FYAQEFBDKOWIIL-CQSZACIVSA-N,C16H16N2O4,300.1110,DTXSID2045650,DTXSID2045650,Compound_3203,Spectra_3203
3204,754916,CAS_RN: 754-91-6,Perfluoroctylsulfonamide (PFOSA),C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)",RRRXPPIDPYTNJG-UHFFFAOYSA-N,C8H2F17NO2S,498.9535,DTXSID0046989,DTXSID0046989,Compound_3204,Spectra_3204
3205,5328018,CAS_RN: 5328-01-8,1-Ethoxynaphthalene,CCOC1=CC=CC2=CC=CC=C21,"InChI=1S/C12H12O/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3",APWZAIZNWQFZBK-UHFFFAOYSA-N,C12H12O,172.0888,DTXSID80891478,DTXSID80891478,Compound_3205,Spectra_3205
3206,2257092,CAS_RN: 2257-09-2,Phenethyl isothiocyanate,C1=CC=C(C=C1)CCN=C=S,"InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2",IZJDOKYDEWTZSO-UHFFFAOYSA-N,C9H9NS,163.0456,DTXSID0048004,DTXSID0048004,Compound_3206,Spectra_3206
3207,31972448,CAS_RN: 31972-44-8,Fenamiphos sulfone,CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C,"InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)",LVNYJXIBJFXIRZ-UHFFFAOYSA-N,C13H22NO5PS,335.0956,DTXSID8032544,DTXSID8032544,Compound_3207,Spectra_3207
3208,3761420,CAS_RN: 3761-42-0,fenthion sulfone,CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)(=O)C,"InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3",ZDHYERRNXRANLI-UHFFFAOYSA-N,C10H15O5PS2,310.0099,DTXSID6058059,DTXSID6058059,Compound_3208,Spectra_3208
3209,3761419,CAS_RN: 3761-41-9,Fenthion sulfoxide,CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)C,"InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3",DLAPIMGBBDILHJ-UHFFFAOYSA-N,C10H15O4PS2,294.0149,DTXSID2033445,DTXSID2033445,Compound_3209,Spectra_3209
3210,4857049,CAS_RN: 4857-04-9,2-(Chloromethyl) benzimidazole,C1=CC=C2C(=C1)NC(=N2)CCl,"InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)",SPMLMLQATWNZEE-UHFFFAOYSA-N,C8H7ClN2,166.0298,-,-,Compound_3210,Spectra_3210
3211,54827177,CAS_RN: 54827-17-7,"3,3',5,5'-Tetramethylbenzidine",CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)N)C,"InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3",UAIUNKRWKOVEES-UHFFFAOYSA-N,C16H20N2,240.1626,DTXSID1024091,DTXSID1024091,Compound_3211,Spectra_3211
3212,101428,CAS_RN: 101-42-8,Fenuron,CN(C)C(=O)NC1=CC=CC=C1,"InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)",XXOYNJXVWVNOOJ-UHFFFAOYSA-N,C9H12N2O,164.0950,DTXSID7034549,DTXSID7034549,Compound_3212,Spectra_3212
3213,104987113,CAS_RN: 104987-11-3,Tacrolimus,CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1",QJJXYPPXXYFBGM-LFZNUXCKSA-N,C44H69NO12,803.4820,-,-,Compound_3213,Spectra_3213
3214,1118907,CAS_RN: 1118-90-7,L-2-Aminoadipic acid,C(CC(C(=O)O)N)CC(=O)O,"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1",OYIFNHCXNCRBQI-BYPYZUCNSA-N,C6H11NO4,161.0688,DTXSID5041851,DTXSID5041851,Compound_3214,Spectra_3214
3215,70268,CAS_RN: 70-26-8,L(+)-Ornithine,C(CC(C(=O)O)N)CN,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",AHLPHDHHMVZTML-BYPYZUCNSA-N,C5H12N2O2,132.0899,DTXSID2024086,DTXSID2024086,Compound_3215,Spectra_3215
3216,126253574,CAS_RN: 126253-57-4,L(+)-2-Amino-6-phosphonohexanoic acid,C(CCP(=O)(O)O)CC(C(=O)O)N,"InChI=1S/C6H14NO5P/c7-5(6(8)9)3-1-2-4-13(10,11)12/h5H,1-4,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1",QIOXWRQXHFVNLV-YFKPBYRVSA-N,C6H14NO5P,211.0610,DTXSID4032611,DTXSID4032611,Compound_3216,Spectra_3216
3217,NULL,CAS_RN: NULL,"4,4'(5')-Dihydroxydibenzo-15-crown-5",C1COC2=C(C=C(C=C2)O)OCCOC3=C(C=C(C=C3)O)OCCO1,"InChI=1S/C18H20O7/c19-13-2-4-16-17(11-13)24-8-6-21-5-7-22-15-3-1-14(20)12-18(15)25-10-9-23-16/h1-4,11-12,19-20H,5-10H2",FQEQGCFMZMAQQE-UHFFFAOYSA-N,C18H20O7,348.1209,DTXSID3024102,DTXSID3024102,Compound_3217,Spectra_3217
3218,31430156,CAS_RN: 31430-15-6,Flubendazole,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F,"InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)",CPEUVMUXAHMANV-UHFFFAOYSA-N,C16H12FN3O3,313.0863,DTXSID4032613,DTXSID4032613,Compound_3218,Spectra_3218
3219,6285058,CAS_RN: 6285-05-8,4'-Chloropropiophenone,CCC(=O)C1=CC=C(C=C1)Cl,"InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3",ADCYRBXQAJXJTD-UHFFFAOYSA-N,C9H9ClO,168.0342,DTXSID8020620,DTXSID8020620,Compound_3219,Spectra_3219
3220,514363,CAS_RN: 514-36-3,Fludrocortisone acetate,CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O,"InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1",SYWHXTATXSMDSB-GSLJADNHSA-N,C23H31FO6,422.2105,DTXSID5047295,DTXSID5047295,Compound_3220,Spectra_3220
3221,76674210,CAS_RN: 76674-21-0,Flutriafol,C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F,"InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2",JWUCHKBSVLQQCO-UHFFFAOYSA-N,C16H13F2N3O,301.1027,DTXSID3034618,DTXSID3034618,Compound_3221,Spectra_3221
3222,93957541,CAS_RN: 93957-54-1,Fluvastatin,CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F,"InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+",FJLGEFLZQAZZCD-VAWYXSNFSA-N,C24H26FNO4,411.1846,DTXSID0045624,DTXSID0045624,Compound_3222,Spectra_3222
3223,1746812,CAS_RN: 1746-81-2,Monolinuron,CN(C(=O)NC1=CC=C(C=C1)Cl)OC,"InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",LKJPSUCKSLORMF-UHFFFAOYSA-N,C9H11ClN2O2,214.0509,DTXSID7042514,DTXSID7042514,Compound_3223,Spectra_3223
3224,944229,CAS_RN: 944-22-9,Fonofos,CCOP(=S)(CC)SC1=CC=CC=C1,"InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",KVGLBTYUCJYMND-UHFFFAOYSA-N,C10H15OPS2,246.0302,DTXSID10858817,DTXSID10858817,Compound_3224,Spectra_3224
3225,85650528,CAS_RN: 85650-52-8,Mirtazapine,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4,"InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3",RONZAEMNMFQXRA-UHFFFAOYSA-N,C17H19N3,265.1579,DTXSID6048179,DTXSID6048179,Compound_3225,Spectra_3225
3226,10118908,CAS_RN: 10118-90-8,Minocycline,CN(C)c1ccc(c2c1C[C@H]1C[C@H]3[C@@H](C(=C(C(=O)[C@]3(C(=C1C2=O)O)O)C(=N)O)O)N(C)C)O,"InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1",DYKFCLLONBREIL-KVUCHLLUSA-N,C23H27N3O7,457.1849,DTXSID0047296,DTXSID0047296,Compound_3226,Spectra_3226
3227,98048976,CAS_RN: 98048-97-6,Fosinopril,CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3,"InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1",BIDNLKIUORFRQP-FKDWWROVSA-N,C30H46NO7P,563.3012,DTXSID4022369,DTXSID4022369,Compound_3227,Spectra_3227
3228,104196238,CAS_RN: 104196-23-8,"(2S,3S)-(-)-3-Phenylglycidol",C1=CC=C(C=C1)C2C(O2)CO,"InChI=1S/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9-/m0/s1",PVALSANGMFRTQM-IUCAKERBSA-N,C9H10O2,150.0681,DTXSID00860489,DTXSID00860489,Compound_3228,Spectra_3228
3229,57646307,CAS_RN: 57646-30-7,Furalaxyl,CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2,"InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3",CIEXPHRYOLIQQD-UHFFFAOYSA-N,C17H19NO4,301.1314,DTXSID8033562,DTXSID8033562,Compound_3229,Spectra_3229
3230,111795438,CAS_RN: 111795-43-8,"(R)-(+)-3,3'-Dibromo-1,1'-bi-2-naphthol",C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)Br)O)O)Br,"InChI=1S/C20H12Br2O2/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h1-10,23-24H",BRTBEAXHUYEXSY-UHFFFAOYSA-N,C20H12Br2O2,441.9204,DTXSID7021869,DTXSID7021869,Compound_3230,Spectra_3230
3231,67950952,CAS_RN: 67950-95-2,1-(Carboxymethyl)cyclohexanecarboxylic acid,C1CCC(CC1)(CC(=O)O)C(=O)O,"InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13)",SDAXMMUAZRUWNL-UHFFFAOYSA-N,C9H14O4,186.0892,DTXSID5022984,DTXSID5022984,Compound_3231,Spectra_3231
3232,25812300,CAS_RN: 25812-30-0,Gemfibrozil,CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O,"InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)",HEMJJKBWTPKOJG-UHFFFAOYSA-N,C15H22O3,250.1569,DTXSID3021485,DTXSID3021485,Compound_3232,Spectra_3232
3233,103548169,CAS_RN: 103548-16-9,"(R)-1-Phenyl-1,3-propanediol",C1=CC=C(C=C1)C(CCO)O,"InChI=1S/C9H12O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m1/s1",RRVFYOSEKOTFOG-SECBINFHSA-N,C9H12O2,152.0837,DTXSID9020582,DTXSID9020582,Compound_3233,Spectra_3233
3234,102936050,CAS_RN: 102936-05-0,(S)-(-)-2-[(Phenylamino)carbonyloxy] propionic acid,CC(C(=O)O)OC(=O)NC1=CC=CC=C1,"InChI=1S/C10H11NO4/c1-7(9(12)13)15-10(14)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)(H,12,13)/t7-/m0/s1",HYIHYWQSOXTJFS-ZETCQYMHSA-N,C10H11NO4,209.0688,DTXSID1047318,DTXSID1047318,Compound_3234,Spectra_3234
3235,141833,CAS_RN: 141-83-3,Guanylurea,C(=NC(=O)N)(N)N,"InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)",SQSPRWMERUQXNE-UHFFFAOYSA-N,C2H6N4O,102.0542,DTXSID3038939,DTXSID3038939,Compound_3235,Spectra_3235
3236,1038955,CAS_RN: 1038-95-5,Tris(4-tolyl)phosphine,CC1=CC=C(C=C1)P(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C,"InChI=1S/C21H21P/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15H,1-3H3",WXAZIUYTQHYBFW-UHFFFAOYSA-N,C21H21P,304.1381,DTXSID30201402,DTXSID30201402,Compound_3236,Spectra_3236
3237,112068016,CAS_RN: 112068-01-6,"(S)-(-)-α,α-Diphenyl-2-pyrrolidinemethanol",C1CC(NC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O,"InChI=1S/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/t16-/m0/s1",OGCGXUGBDJGFFY-INIZCTEOSA-N,C17H19NO,253.1467,DTXSID5021120,DTXSID5021120,Compound_3237,Spectra_3237
3238,112883439,CAS_RN: 112883-43-9,(S)-N-Fmoc-2-napthylalanine,C1=CC=C2C=C(C=CC2=C1)CC(C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35,"InChI=1S/C28H23NO4/c30-27(31)26(16-18-13-14-19-7-1-2-8-20(19)15-18)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m0/s1",JYUTZJVERLGMQZ-SANMLTNESA-N,C28H23NO4,437.1627,DTXSID3037547,DTXSID3037547,Compound_3238,Spectra_3238
3239,112897979,CAS_RN: 112897-97-9,"trans-3,4-Difluorocinnamic acid",C1=CC(=C(C=C1C=CC(=O)O)F)F,"InChI=1S/C9H6F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+",HXBOHZQZTWAEHJ-DUXPYHPUSA-N,C9H6F2O2,184.0336,DTXSID6041975,DTXSID6041975,Compound_3239,Spectra_3239
3240,69806344,CAS_RN: 69806-34-4,Haloxyfop,CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,"InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)",GOCUAJYOYBLQRH-UHFFFAOYSA-N,C15H11ClF3NO4,361.0329,DTXSID9058076,DTXSID9058076,Compound_3240,Spectra_3240
3241,112470,CAS_RN: 112-47-0,"1,10-Decanediol",C(CCCCCO)CCCCO,"InChI=1S/C10H22O2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2",FOTKYAAJKYLFFN-UHFFFAOYSA-N,C10H22O2,174.1620,DTXSID90197554,DTXSID90197554,Compound_3241,Spectra_3241
3242,4313035,CAS_RN: 4313-03-5,"trans,trans-2,4-Heptadienal",CCC=CC=CC=O,"InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+",SATICYYAWWYRAM-VNKDHWASSA-N,C7H10O,110.0732,DTXSID5026120,DTXSID5026120,Compound_3242,Spectra_3242
3243,105400815,CAS_RN: 105400-81-5,"1,2,3,4-Tetrahydroisoquinoline-1-acetic acid",C1CNC(C2=CC=CC=C21)CC(=O)O,"InChI=1S/C11H13NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10,12H,5-7H2,(H,13,14)",BUAVPRGEIAVFBF-UHFFFAOYSA-N,C11H13NO2,191.0946,DTXSID7037551,DTXSID7037551,Compound_3243,Spectra_3243
3244,23560590,CAS_RN: 23560-59-0,Heptenophos,COP(=O)(OC)OC1=C(C2C1CC=C2)Cl,"InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3",GBAWQJNHVWMTLU-UHFFFAOYSA-N,C9H12ClO4P,250.0162,DTXSID5046354,DTXSID5046354,Compound_3244,Spectra_3244
3245,2051072,CAS_RN: 2051-07-2,"trans,trans-1,3-Bis(4-methoxybenzylidene) acetone",COC1=CC=C(C=C1)C=CC(=O)C=CC2=CC=C(C=C2)OC,"InChI=1S/C19H18O3/c1-21-18-11-5-15(6-12-18)3-9-17(20)10-4-16-7-13-19(22-2)14-8-16/h3-14H,1-2H3/b9-3+,10-4+",IOZVKDXPBWBUKY-LQIBPGRFSA-N,C19H18O3,294.1256,-,-,Compound_3245,Spectra_3245
3246,125291,CAS_RN: 125-29-1,Hydrocodone,CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1",LLPOLZWFYMWNKH-CMKMFDCUSA-N,C18H21NO3,299.1521,DTXSID00883219,DTXSID00883219,Compound_3246,Spectra_3246
3247,4249109,CAS_RN: 4249-10-9,"1,2,3,4-Tetramethyl-1,3-cyclopentadiene",CC1=C(C(=C(C1)C)C)C,"InChI=1S/C9H14/c1-6-5-7(2)9(4)8(6)3/h5H2,1-4H3",VNPQQEYMXYCAEZ-UHFFFAOYSA-N,C9H14,122.1096,-,-,Compound_3247,Spectra_3247
3248,NULL,CAS_RN: NULL,Tetraphenylarsonium,C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1",PJMJFVQKDBRMIP-UHFFFAOYSA-N,C24H20As,383.0781,-,-,Compound_3248,Spectra_3248
3249,1932043,CAS_RN: 1932-04-3,"1,2-Dipiperidinoethane",C1CCN(CC1)CCN2CCCCC2,InChI=1S/C12H24N2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H2,UYMQPNRUQXPLCY-UHFFFAOYSA-N,C12H24N2,196.1939,DTXSID8023058,DTXSID8023058,Compound_3249,Spectra_3249
3250,1075894,CAS_RN: 1075-89-4,Tetramethylene glutarimide,C1CCC2(C1)CC(=O)NC(=O)C2,"InChI=1S/C9H13NO2/c11-7-5-9(3-1-2-4-9)6-8(12)10-7/h1-6H2,(H,10,11,12)",YRTHJMQKDCXPAY-UHFFFAOYSA-N,C9H13NO2,167.0946,DTXSID1048203,DTXSID1048203,Compound_3250,Spectra_3250
3251,4752107,CAS_RN: 4752-10-7,"1,4-Dichlorophthalazine",C1=CC=C2C(=C1)C(=NN=C2Cl)Cl,InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H,ODCNAEMHGMYADO-UHFFFAOYSA-N,C8H4Cl2N2,197.9752,DTXSID2023062,DTXSID2023062,Compound_3251,Spectra_3251
3252,NULL,CAS_RN: NULL,1-Butylpyridinium,CCCC[N+]1=CC=CC=C1,"InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1",REACWASHYHDPSQ-UHFFFAOYSA-N,C9H14N,136.1126,DTXSID8040727,DTXSID8040727,Compound_3252,Spectra_3252
3253,1126007,CAS_RN: 1126-00-7,1-Phenyl-1H-pyrazole,C1=CC=C(C=C1)N2C=CC=N2,InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H,WITMXBRCQWOZPX-UHFFFAOYSA-N,C9H8N2,144.0687,-,-,Compound_3253,Spectra_3253
3254,1118123,CAS_RN: 1118-12-3,tert-Butylurea,CC(C)(C)NC(=O)N,"InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)",JLEHSYHLHLHPAL-UHFFFAOYSA-N,C5H12N2O,116.0950,DTXSID0037576,DTXSID0037576,Compound_3254,Spectra_3254
3255,115970177,CAS_RN: 115970-17-7,Desnitro-imidacloprid,C1CN(C(=N1)N)CC2=CN=C(C=C2)Cl,"InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)",UEQZFAGVRGWPDK-UHFFFAOYSA-N,C9H11ClN4,210.0672,DTXSID2024113,DTXSID2024113,Compound_3255,Spectra_3255
3256,10172391,CAS_RN: 10172-39-1,"6,7-Dimethoxy-1-phenyl-3,4-dihydroisoquinoline",COC1=C(C=C2C(=C1)CCN=C2C3=CC=CC=C3)OC,"InChI=1S/C17H17NO2/c1-19-15-10-13-8-9-18-17(12-6-4-3-5-7-12)14(13)11-16(15)20-2/h3-7,10-11H,8-9H2,1-2H3",WGTCMJBJRPKENJ-UHFFFAOYSA-N,C17H17NO2,267.1259,-,-,Compound_3256,Spectra_3256
3257,1072840,CAS_RN: 1072-84-0,1H-Imidazole-4-carboxylic acid,C1=C(NC=N1)C(=O)O,"InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)",NKWCGTOZTHZDHB-UHFFFAOYSA-N,C4H4N2O2,112.0273,DTXSID1045033,DTXSID1045033,Compound_3257,Spectra_3257
3258,2304941,CAS_RN: 2304-94-1,N-Carbobenzoxy-β-alanine,C1=CC=C(C=C1)COC(=O)NCCC(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14)",GEVGRLPYQJTKKS-UHFFFAOYSA-N,C11H13NO4,223.0845,DTXSID1023079,DTXSID1023079,Compound_3258,Spectra_3258
3259,4767037,CAS_RN: 4767-03-7,"2,2-Bis(hydroxymethyl)propionic acid",CC(CO)(CO)C(=O)O,"InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)",PTBDIHRZYDMNKB-UHFFFAOYSA-N,C5H10O4,134.0579,-,-,Compound_3259,Spectra_3259
3260,NULL,CAS_RN: NULL,N-[(1S)-2-Hydroxy-1-phenethyl)]ethoxycarboxamide,CCOC(=O)NC(CO)C1=CC=CC=C1,"InChI=1S/C11H15NO3/c1-2-15-11(14)12-10(8-13)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3,(H,12,14)/t10-/m1/s1",GGXTXKPEZSYEOB-SNVBAGLBSA-N,C11H15NO3,209.1052,DTXSID4047543,DTXSID4047543,Compound_3260,Spectra_3260
3261,1124114,CAS_RN: 1124-11-4,"2,3,5,6-Tetramethylpyrazine",CC1=C(N=C(C(=N1)C)C)C,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,FINHMKGKINIASC-UHFFFAOYSA-N,C8H12N2,136.1000,-,-,Compound_3261,Spectra_3261
3262,2379557,CAS_RN: 2379-55-7,"2,3-Dimethylquinoxaline",CC1=NC2=CC=CC=C2N=C1C,"InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3",FKHNZQFCDGOQGV-UHFFFAOYSA-N,C10H10N2,158.0844,DTXSID50218158,DTXSID50218158,Compound_3262,Spectra_3262
3263,2735048,CAS_RN: 2735-04-8,"2,4-Dimethoxyaniline",COC1=CC(=C(C=C1)N)OC,"InChI=1S/C8H11NO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,9H2,1-2H3",GEQNZVKIDIPGCO-UHFFFAOYSA-N,C8H11NO2,153.0790,DTXSID0020652,DTXSID0020652,Compound_3263,Spectra_3263
3264,104790,CAS_RN: 104-79-0,"N,N-Diethyl-N'-methylethylene-diamine",CCN(CC)CCNC,"InChI=1S/C7H18N2/c1-4-9(5-2)7-6-8-3/h8H,4-7H2,1-3H3",MKDYQLJYEBWUIG-UHFFFAOYSA-N,C7H18N2,130.1470,DTXSID90370608,DTXSID90370608,Compound_3264,Spectra_3264
3265,106581,CAS_RN: 106-58-1,"1,4-Dimethylpiperazine",CN1CCN(CC1)C,"InChI=1S/C6H14N2/c1-7-3-5-8(2)6-4-7/h3-6H2,1-2H3",RXYPXQSKLGGKOL-UHFFFAOYSA-N,C6H14N2,114.1157,DTXSID70352967,DTXSID70352967,Compound_3265,Spectra_3265
3266,1072715,CAS_RN: 1072-71-5,"2,5-Dimercapto-1,3,4-thiadiazole",C1(=S)NNC(=S)S1,"InChI=1S/C2H2N2S3/c5-1-3-4-2(6)7-1/h(H,3,5)(H,4,6)",BIGYLAKFCGVRAN-UHFFFAOYSA-N,C2H2N2S3,149.9380,DTXSID3043811,DTXSID3043811,Compound_3266,Spectra_3266
3267,1141384,CAS_RN: 1141-38-4,"2,6-Naphthalenedicarboxylic acid",C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O,"InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)",RXOHFPCZGPKIRD-UHFFFAOYSA-N,C12H8O4,216.0423,DTXSID3061425,DTXSID3061425,Compound_3267,Spectra_3267
3268,1129288,CAS_RN: 1129-28-8,Methyl-3-(bromomethyl)benzoate,COC(=O)C1=CC(=CC=C1)CBr,"InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3",YUHSMQQNPRLEEJ-UHFFFAOYSA-N,C9H9BrO2,227.9786,DTXSID50369275,DTXSID50369275,Compound_3268,Spectra_3268
3269,15986320,CAS_RN: 15986-32-0,"2,8-Dimercapto-6-hydroxypurine",C12=C(NC(=S)N1)NC(=S)NC2=O,"InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",NDSUZZIWNBVBKW-UHFFFAOYSA-N,C5H4N4OS2,199.9827,-,-,Compound_3269,Spectra_3269
3270,108149606,CAS_RN: 108149-60-6,"Methyl-(S)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylate",CC1(N(C(CO1)C(=O)OC)C(=O)OC(C)(C)C)C,"InChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-8(9(14)16-6)7-17-12(13,4)5/h8H,7H2,1-6H3/t8-/m0/s1",ZNBUXTFASGDVCL-QMMMGPOBSA-N,C12H21NO5,259.1420,-,-,Compound_3270,Spectra_3270
3271,54115,CAS_RN: 54-11-5,(S)-Nicotine,CN1CCCC1C2=CN=CC=C2,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",SNICXCGAKADSCV-JTQLQIEISA-N,C10H14N2,162.1157,DTXSID7042019,DTXSID7042019,Compound_3271,Spectra_3271
3272,104187,CAS_RN: 104-18-7,2-(4-Aminophenylthio) acetic acid,C1=CC(=CC=C1N)SCC(=O)O,"InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)",CTPIHHXCACYCIV-UHFFFAOYSA-N,C8H9NO2S,183.0354,DTXSID3059420,DTXSID3059420,Compound_3272,Spectra_3272
3273,2459098,CAS_RN: 2459-09-8,Methyl isonicotinate,COC(=O)C1=CC=NC=C1,"InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3",OLXYLDUSSBULGU-UHFFFAOYSA-N,C7H7NO2,137.0477,DTXSID60872846,DTXSID60872846,Compound_3273,Spectra_3273
3274,111258232,CAS_RN: 111258-23-2,Methyl 4-methoxy-1H-indole-2-carboxylate,COC1=CC=CC2=C1C=C(N2)C(=O)OC,"InChI=1S/C11H11NO3/c1-14-10-5-3-4-8-7(10)6-9(12-8)11(13)15-2/h3-6,12H,1-2H3",GLCZQTLCVLVFGV-UHFFFAOYSA-N,C11H11NO3,205.0739,DTXSID10369973,DTXSID10369973,Compound_3274,Spectra_3274
3275,108521,CAS_RN: 108-52-1,2-Amino-4-methylpyrimidine,CC1=NC(=NC=C1)N,"InChI=1S/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",GHCFWKFREBNSPC-UHFFFAOYSA-N,C5H7N3,109.0640,DTXSID5042037,DTXSID5042037,Compound_3275,Spectra_3275
3276,NULL,CAS_RN: NULL,L-Tyrosine methyl ester,COC(=O)C(CC1=CC=C(C=C1)O)N,"InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1",MWZPENIJLUWBSY-VIFPVBQESA-N,C10H13NO3,195.0895,-,-,Compound_3276,Spectra_3276
3277,1133808,CAS_RN: 1133-80-8,2-Bromofluorene,C1C2=CC=CC=C2C3=C1C=C(C=C3)Br,"InChI=1S/C13H9Br/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2",FXSCJZNMWILAJO-UHFFFAOYSA-N,C13H9Br,243.9888,DTXSID8023131,DTXSID8023131,Compound_3277,Spectra_3277
3278,108532,CAS_RN: 108-53-2,Isocytosine,C1=CN=C(NC1=O)N,"InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",XQCZBXHVTFVIFE-UHFFFAOYSA-N,C4H5N3O,111.0433,DTXSID90195277,DTXSID90195277,Compound_3278,Spectra_3278
3279,1131017,CAS_RN: 1131-01-7,"2-Chloro-N-(2,6-dimethylphenyl)acetamide",CC1=C(C(=CC=C1)C)NC(=O)CCl,"InChI=1S/C10H12ClNO/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)",FPQQSNUTBWFFLB-UHFFFAOYSA-N,C10H12ClNO,197.0607,-,-,Compound_3279,Spectra_3279
3280,10366355,CAS_RN: 10366-35-5,2-Chloronicotinamide,C1=CC(=C(N=C1)Cl)C(=O)N,"InChI=1S/C6H5ClN2O/c7-5-4(6(8)10)2-1-3-9-5/h1-3H,(H2,8,10)",ZQZAHPFFZWEUCL-UHFFFAOYSA-N,C6H5ClN2O,156.0090,DTXSID9062067,DTXSID9062067,Compound_3280,Spectra_3280
3281,106570,CAS_RN: 106-57-0,Glycine anhydride,C1C(=O)NCC(=O)N1,"InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)",BXRNXXXXHLBUKK-UHFFFAOYSA-N,C4H6N2O2,114.0429,DTXSID1057616,DTXSID1057616,Compound_3281,Spectra_3281
3282,10431988,CAS_RN: 10431-98-8,2-Ethyl-2-oxazoline,CCC1=NCCO1,"InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3",NYEZZYQZRQDLEH-UHFFFAOYSA-N,C5H9NO,99.0684,DTXSID1049306,DTXSID1049306,Compound_3282,Spectra_3282
3283,111771085,CAS_RN: 111771-08-5,2-Fluoro-6-iodobenzoic acid,C1=CC(=C(C(=C1)I)C(=O)O)F,"InChI=1S/C7H4FIO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)",CYCXAPWOBWWNRK-UHFFFAOYSA-N,C7H4FIO2,265.9240,DTXSID5048005,DTXSID5048005,Compound_3283,Spectra_3283
3284,108554,CAS_RN: 108-55-4,Glutaric anhydride,C1CC(=O)OC(=O)C1,InChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2,VANNPISTIUFMLH-UHFFFAOYSA-N,C5H6O3,114.0317,DTXSID30150108,DTXSID30150108,Compound_3284,Spectra_3284
3285,163520330,CAS_RN: 163520-33-0,Isoxadifen ethyl,CCOC(=O)C1=NOC(C1)(C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3",MWKVXOJATACCCH-UHFFFAOYSA-N,C18H17NO3,295.1208,DTXSID0044365,DTXSID0044365,Compound_3285,Spectra_3285
3286,10599696,CAS_RN: 10599-69-6,2-Methyl-5-propionylfuran,CCC(=O)C1=CC=C(O1)C,"InChI=1S/C8H10O2/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3",BXLPZYAVKVFXEO-UHFFFAOYSA-N,C8H10O2,138.0681,DTXSID90436011,DTXSID90436011,Compound_3286,Spectra_3286
3287,1128003,CAS_RN: 1128-00-3,Ethyl-2-amino-1-cyclohexene-1-carboxylate,CCOC(=O)C1=C(CCCC1)N,"InChI=1S/C9H15NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h2-6,10H2,1H3",JBZVWABPSHNPIK-UHFFFAOYSA-N,C9H15NO2,169.1103,-,-,Compound_3287,Spectra_3287
3288,899436716,CAS_RN: 899436-71-6,2-Methylpyridine-3-boronic acid,B(C1=C(N=CC=C1)C)(O)O,"InChI=1S/C6H8BNO2/c1-5-6(7(9)10)3-2-4-8-5/h2-4,9-10H,1H3",TWKMYNQPIICYNV-UHFFFAOYSA-N,C6H8BNO2,136.0684,DTXSID00147949,DTXSID00147949,Compound_3288,Spectra_3288
3289,2216128,CAS_RN: 2216-12-8,1-Nitro-2-phenoxybenzene,c1ccc(cc1)Oc1ccccc1N(=O)=O,InChI=1S/C12H9NO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,VNHGETRQQSYUGZ-UHFFFAOYSA-N,C12H9NO3,215.0582,DTXSID70177596,DTXSID70177596,Compound_3289,Spectra_3289
3290,110383,CAS_RN: 110-38-3,Ethyl caprate,CCCCCCCCCC(=O)OCC,"InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3",RGXWDWUGBIJHDO-UHFFFAOYSA-N,C12H24O2,200.1776,DTXSID4027577,DTXSID4027577,Compound_3290,Spectra_3290
3291,10293068,CAS_RN: 10293-06-8,Endo-3-bromo-D-camphor,CC1(C2CCC1(C(=O)C2Br)C)C,"InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3/t6-,7+,10+/m1/s1",NJQADTYRAYFBJN-FWWHASMVSA-N,C10H15BrO,230.0306,-,-,Compound_3291,Spectra_3291
3292,1007018,CAS_RN: 1007-01-8,2-Norbornaneacetic acid,C1CC2CC1CC2CC(=O)O,"InChI=1S/C9H14O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,10,11)",FYHBMPWRHCWNBC-UHFFFAOYSA-N,C9H14O2,154.0994,DTXSID6047070,DTXSID6047070,Compound_3292,Spectra_3292
3293,1007364308,CAS_RN: 1007364-30-8,Kresoxim methyl acid,CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)O,"InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+",LXOPDEDFRXZTNO-FBMGVBCBSA-N,C17H17NO4,299.1158,DTXSID4062355,DTXSID4062355,Compound_3293,Spectra_3293
3294,111195336,CAS_RN: 111195-33-6,"3',4'-(Dioctyloxy) acetophenone",CCCCCCCCOC1=C(C=C(C=C1)C(=O)C)OCCCCCCCC,"InChI=1S/C24H40O3/c1-4-6-8-10-12-14-18-26-23-17-16-22(21(3)25)20-24(23)27-19-15-13-11-9-7-5-2/h16-17,20H,4-15,18-19H2,1-3H3",RCCOBAWJEWCPAR-UHFFFAOYSA-N,C24H40O3,376.2977,DTXSID7043829,DTXSID7043829,Compound_3294,Spectra_3294
3295,10595092,CAS_RN: 10595-09-2,"3,3'-Thiodipropanol",C(CO)CSCCCO,"InChI=1S/C6H14O2S/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2",QRQVZZMTKYXEKC-UHFFFAOYSA-N,C6H14O2S,150.0715,DTXSID2059304,DTXSID2059304,Compound_3295,Spectra_3295
3296,4870659,CAS_RN: 4870-65-9,DL-α-Bromophenylacetic acid,C1=CC=C(C=C1)C(C(=O)O)Br,"InChI=1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)",WAKFRZBXTKUFIW-UHFFFAOYSA-N,C8H7BrO2,213.9629,DTXSID8051544,DTXSID8051544,Compound_3296,Spectra_3296
3297,NULL,CAS_RN: NULL,DL-α-Aminosuberic acid,SC1=NN=C(S)S1,"InChI=1S/C2H2N2S3/c5-1-3-4-2(6)7-1/h(H,3,5)(H,4,6)",BIGYLAKFCGVRAN-UHFFFAOYSA-N,C2H2N2S3,149.9380,DTXSID6040115,DTXSID6040115,Compound_3297,Spectra_3297
3298,111171,CAS_RN: 111-17-1,"3,3'-Thiopropionic acid",C(CSCCC(=O)O)C(=O)O,"InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",ODJQKYXPKWQWNK-UHFFFAOYSA-N,C6H10O4S,178.0300,DTXSID5029211,DTXSID5029211,Compound_3298,Spectra_3298
3299,111977,CAS_RN: 111-97-7,"3,3'-Thiodipropionitrile",C(CSCCC#N)C#N,"InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2",NDVLTZFQVDXFAN-UHFFFAOYSA-N,C6H8N2S,140.0408,DTXSID60333760,DTXSID60333760,Compound_3299,Spectra_3299
3300,106796,CAS_RN: 106-79-6,Dimethyl sebacate,COC(=O)CCCCCCCCC(=O)OC,"InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3",ALOUNLDAKADEEB-UHFFFAOYSA-N,C12H22O4,230.1518,DTXSID60166752,DTXSID60166752,Compound_3300,Spectra_3300
3301,112809515,CAS_RN: 112809-51-5,Letrozole,C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3,"InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H",HPJKCIUCZWXJDR-UHFFFAOYSA-N,C17H11N5,285.1014,DTXSID20350837,DTXSID20350837,Compound_3301,Spectra_3301
3302,111400,CAS_RN: 111-40-0,Diethylenetriamine,C(CNCCN)N,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",RPNUMPOLZDHAAY-UHFFFAOYSA-N,C4H13N3,103.1109,DTXSID1020930,DTXSID1020930,Compound_3302,Spectra_3302
3303,105184381,CAS_RN: 105184-38-1,"3,5-Difluorophenylacetic acid",C1=C(C=C(C=C1F)F)CC(=O)O,"InChI=1S/C8H6F2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)",IGGNSAVLXJKCNH-UHFFFAOYSA-N,C8H6F2O2,172.0336,DTXSID50146205,DTXSID50146205,Compound_3303,Spectra_3303
3304,1067874,CAS_RN: 1067-87-4,Diethyl allylphosphonate,CCOP(=O)(CC=C)OCC,"InChI=1S/C7H15O3P/c1-4-7-11(8,9-5-2)10-6-3/h4H,1,5-7H2,2-3H3",YPJHXRAHMUKXAE-UHFFFAOYSA-N,C7H15O3P,178.0759,DTXSID9062433,DTXSID9062433,Compound_3304,Spectra_3304
3305,1132214,CAS_RN: 1132-21-4,"3,5-Dimethoxybenzoic acid",COC1=CC(=CC(=C1)C(=O)O)OC,"InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)",IWPZKOJSYQZABD-UHFFFAOYSA-N,C9H10O4,182.0579,DTXSID60350811,DTXSID60350811,Compound_3305,Spectra_3305
3306,2903459,CAS_RN: 2903-45-9,Lidocaine N-oxide,CC[N+](CC)(CC(=O)NC1=C(C=CC=C1C)C)[O-],"InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",YDVXPJXUHRROBA-UHFFFAOYSA-N,C14H22N2O2,250.1681,DTXSID90148349,DTXSID90148349,Compound_3306,Spectra_3306
3307,1115306,CAS_RN: 1115-30-6,Diethyl acetylsuccinate,CCOC(=O)CC(C(=O)C)C(=O)OCC,"InChI=1S/C10H16O5/c1-4-14-9(12)6-8(7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3",DVSDDICSXBCMQJ-UHFFFAOYSA-N,C10H16O5,216.0998,DTXSID40148354,DTXSID40148354,Compound_3307,Spectra_3307
3308,1131164,CAS_RN: 1131-16-4,"3,5-Dimethyl-1-phenylpyrazole",CC1=CC(=NN1C2=CC=CC=C2)C,"InChI=1S/C11H12N2/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11/h3-8H,1-2H3",ULPMPUPEFBDQQA-UHFFFAOYSA-N,C11H12N2,172.1000,DTXSID00150357,DTXSID00150357,Compound_3308,Spectra_3308
3309,1145013,CAS_RN: 1145-01-3,"3,5-Diphenylpyrazole",C1=CC=C(C=C1)C2=CC(=NN2)C3=CC=CC=C3,"InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)",JXHKUYQCEJILEI-UHFFFAOYSA-N,C15H12N2,220.1000,DTXSID00148350,DTXSID00148350,Compound_3309,Spectra_3309
3310,106207,CAS_RN: 106-20-7,Bis(2-ethylhexyl) amine,CCCCC(CC)CNCC(CC)CCCC,"InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3",SAIKULLUBZKPDA-UHFFFAOYSA-N,C16H35N,241.2770,DTXSID4061545,DTXSID4061545,Compound_3310,Spectra_3310
3311,1014819,CAS_RN: 1014-81-9,3-(Trifluoromethoxy) benzoic acid,C1=CC(=CC(=C1)OC(F)(F)F)C(=O)O,"InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)",OKPFIWIMBJNFSE-UHFFFAOYSA-N,C8H5F3O3,206.0191,DTXSID80145983,DTXSID80145983,Compound_3311,Spectra_3311
3312,103733659,CAS_RN: 103733-65-9,"D-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid",C1C(NCC2=CC=CC=C21)C(=O)O,"InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m1/s1",BWKMGYQJPOAASG-SECBINFHSA-N,C10H11NO2,177.0790,DTXSID8059342,DTXSID8059342,Compound_3312,Spectra_3312
3313,10599709,CAS_RN: 10599-70-9,"3-Acetyl-2,5-dimethylfuran",CC1=CC(=C(O1)C)C(=O)C,"InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3",KBSVBCHYXYXDAG-UHFFFAOYSA-N,C8H10O2,138.0681,DTXSID9065075,DTXSID9065075,Compound_3313,Spectra_3313
3314,75330755,CAS_RN: 75330-75-5,Lovastatin,CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1",PCZOHLXUXFIOCF-BXMDZJJMSA-N,C24H36O5,404.2563,DTXSID30369834,DTXSID30369834,Compound_3314,Spectra_3314
3315,1128058,CAS_RN: 1128-05-8,3-Acetylthianaphthene,CC(=O)C1=CSC2=CC=CC=C21,"InChI=1S/C10H8OS/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-6H,1H3",ZTTZKDDWXHQKSY-UHFFFAOYSA-N,C10H8OS,176.0296,DTXSID5044362,DTXSID5044362,Compound_3315,Spectra_3315
3316,1114347,CAS_RN: 1114-34-7,D-(-)-Lyxose,C1C(C(C(C(O1)O)O)O)O,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1",SRBFZHDQGSBBOR-AGQMPKSLSA-N,C5H10O5,150.0528,DTXSID7040360,DTXSID7040360,Compound_3316,Spectra_3316
3317,1120996,CAS_RN: 1120-99-6,"1,2,4-Triazin-3-amine",C1=CN=NC(=N1)N,"InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)",MJIWQHRXSLOUJN-UHFFFAOYSA-N,C3H4N4,96.0436,DTXSID90147458,DTXSID90147458,Compound_3317,Spectra_3317
3318,1123008,CAS_RN: 1123-00-8,Cyclopentylacetic acid,C1CCC(C1)CC(=O)O,"InChI=1S/C7H12O2/c8-7(9)5-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)",YVHAIVPPUIZFBA-UHFFFAOYSA-N,C7H12O2,128.0837,DTXSID90310322,DTXSID90310322,Compound_3318,Spectra_3318
3319,79286796,CAS_RN: 79286-79-6,3-Aminopyrrolidine,C1CNCC1N,"InChI=1S/C4H10N2/c5-4-1-2-6-3-4/h4,6H,1-3,5H2",NGXSWUFDCSEIOO-UHFFFAOYSA-N,C4H10N2,86.0844,DTXSID80602581,DTXSID80602581,Compound_3319,Spectra_3319
3320,114798264,CAS_RN: 114798-26-4,Losartan,CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl,"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",PSIFNNKUMBGKDQ-UHFFFAOYSA-N,C22H23ClN6O,422.1622,DTXSID1062259,DTXSID1062259,Compound_3320,Spectra_3320
3321,1073371999,CAS_RN: 1073371-99-9,3-Hydroxy-4-(methoxycarbonyl)phenylboronic acid pinacol ester,B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)OC)O,"InChI=1S/C14H19BO5/c1-13(2)14(3,4)20-15(19-13)9-6-7-10(11(16)8-9)12(17)18-5/h6-8,16H,1-5H3",SRYGMLVCVMGUTB-UHFFFAOYSA-N,C14H19BO5,277.1362,DTXSID0044363,DTXSID0044363,Compound_3321,Spectra_3321
3322,104541,CAS_RN: 104-54-1,Cinnamyl alcohol,C1=CC=C(C=C1)C=CCO,"InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+",OOCCDEMITAIZTP-QPJJXVBHSA-N,C9H10O,134.0732,DTXSID2022252,DTXSID2022252,Compound_3322,Spectra_3322
3323,109002,CAS_RN: 109-00-2,3-Hydroxypyridine,C1=CC(=CN=C1)O,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",GRFNBEZIAWKNCO-UHFFFAOYSA-N,C5H5NO,95.0371,-,-,Compound_3323,Spectra_3323
3324,374726622,CAS_RN: 374726-62-2,Mandipropamid,COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C,"InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)",KWLVWJPJKJMCSH-UHFFFAOYSA-N,C23H22ClNO4,411.1237,DTXSID70891487,DTXSID70891487,Compound_3324,Spectra_3324
3325,109183713,CAS_RN: 109183-71-3,Boc-L-alpha-cyclohexylglycine,CC(C)(C)OC(=O)NC(C1CCCCC1)C(=O)O,"InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1",QSUXZIPXYDQFCX-JTQLQIEISA-N,C13H23NO4,257.1627,-,-,Compound_3325,Spectra_3325
3326,1074982,CAS_RN: 1074-98-2,3-Methyl-4-nitropyridine N-oxide,Cc1cn(=O)ccc1N(=O)=O,"InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3",SSOURMYKACOBIV-UHFFFAOYSA-N,C6H6N2O3,154.0378,-,-,Compound_3326,Spectra_3326
3327,10192628,CAS_RN: 10192-62-8,Bisphenol A diacetate,CC(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C,"InChI=1S/C19H20O4/c1-13(20)22-17-9-5-15(6-10-17)19(3,4)16-7-11-18(12-8-16)23-14(2)21/h5-12H,1-4H3",NSNHONPMCQYMNT-UHFFFAOYSA-N,C19H20O4,312.1362,-,-,Compound_3327,Spectra_3327
3328,10347883,CAS_RN: 10347-88-3,3-tert-Butyladipic acid,CC(C)(C)C(CCC(=O)O)CC(=O)O,"InChI=1S/C10H18O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)",LHSCNQRBIIDZCB-UHFFFAOYSA-N,C10H18O4,202.1205,-,-,Compound_3328,Spectra_3328
3329,112732,CAS_RN: 112-73-2,Bis(2-butoxyethyl) ether,CCCCOCCOCCOCCCC,"InChI=1S/C12H26O3/c1-3-5-7-13-9-11-15-12-10-14-8-6-4-2/h3-12H2,1-2H3",KZVBBTZJMSWGTK-UHFFFAOYSA-N,C12H26O3,218.1882,DTXSID8044200,DTXSID8044200,Compound_3329,Spectra_3329
3330,103413,CAS_RN: 103-41-3,Benzyl cinnamate,C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2,"InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+",NGHOLYJTSCBCGC-VAWYXSNFSA-N,C16H14O2,238.0994,DTXSID9026899,DTXSID9026899,Compound_3330,Spectra_3330
3331,569653,CAS_RN: 569-65-3,Meclizine,CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl,"InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3",OCJYIGYOJCODJL-UHFFFAOYSA-N,C25H27ClN2,390.1863,DTXSID1026740,DTXSID1026740,Compound_3331,Spectra_3331
3332,2114025,CAS_RN: 2114-02-5,Amidinothiourea,C(=NC(=S)N)(N)N,"InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)",OKGXJRGLYVRVNE-UHFFFAOYSA-N,C2H6N4S,118.0313,DTXSID4023202,DTXSID4023202,Compound_3332,Spectra_3332
3333,135590919,CAS_RN: 135590-91-9,Mefenpyr-diethyl,CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl,"InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3",OPGCOAPTHCZZIW-UHFFFAOYSA-N,C16H18Cl2N2O4,372.0644,DTXSID2025050,DTXSID2025050,Compound_3333,Spectra_3333
3334,10139023,CAS_RN: 10139-02-3,4-Nitrophenyl 2-acetamido-2-deoxy-α-D-glucopyranoside,CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O,"InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1",OMRLTNCLYHKQCK-KSTCHIGDSA-N,C14H18N2O8,342.1063,DTXSID40146996,DTXSID40146996,Compound_3334,Spectra_3334
3335,19982082,CAS_RN: 19982-08-2,Memantine,CC12CC3CC(C1)(CC(C3)(C2)N)C,"InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3",BUGYDGFZZOZRHP-UHFFFAOYSA-N,C12H21N,179.1674,DTXSID10341431,DTXSID10341431,Compound_3335,Spectra_3335
3336,1038660,CAS_RN: 1038-66-0,"4,4'-Diaminooctafluorobiphenyl",C1(=C(C(=C(C(=C1F)F)N)F)F)C2=C(C(=C(C(=C2F)F)N)F)F,InChI=1S/C12H4F8N2/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h21-22H2,FWOLORXQTIGHFX-UHFFFAOYSA-N,C12H4F8N2,328.0247,DTXSID3061550,DTXSID3061550,Compound_3336,Spectra_3336
3337,10349572,CAS_RN: 10349-57-2,6-Quinolinecarboxylic acid,C1=CC2=C(C=CC(=C2)C(=O)O)N=C1,"InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)",VXGYRCVTBHVXMZ-UHFFFAOYSA-N,C10H7NO2,173.0477,DTXSID30183274,DTXSID30183274,Compound_3337,Spectra_3337
3338,54340588,CAS_RN: 54340-58-8,Meptazinol,CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O,"InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3",JLICHNCFTLFZJN-UHFFFAOYSA-N,C15H23NO,233.1780,DTXSID60870842,DTXSID60870842,Compound_3338,Spectra_3338
3339,1141599,CAS_RN: 1141-59-9,4-(2-Pyridylazo)resorcinol,C1=CC=NC(=C1)/N=N/C2=C(C=C(C=C2)O)O,"InChI=1S/C11H9N3O2/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11/h1-7,15-16H/b14-13+",RJNYNDHYSJRRDW-BUHFOSPRSA-N,C11H9N3O2,215.0695,DTXSID9061546,DTXSID9061546,Compound_3339,Spectra_3339
3340,208465218,CAS_RN: 208465-21-8,Mesosulfuron-methyl,COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)OC)OC,"InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)",NIFKBBMCXCMCAO-UHFFFAOYSA-N,C17H21N5O9S2,503.0781,DTXSID2061565,DTXSID2061565,Compound_3340,Spectra_3340
3341,104961,CAS_RN: 104-96-1,4-(Methylthio) aniline,CSC1=CC=C(C=C1)N,"InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",YKFROQCFVXOUPW-UHFFFAOYSA-N,C7H9NS,139.0456,DTXSID7025053,DTXSID7025053,Compound_3341,Spectra_3341
3342,3420028,CAS_RN: 3420-02-8,6-Methylindole,CC1=CC2=C(C=C1)C=CN2,"InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3",ONYNOPPOVKYGRS-UHFFFAOYSA-N,C9H9N,131.0735,DTXSID00143906,DTXSID00143906,Compound_3342,Spectra_3342
3343,1665481,CAS_RN: 1665-48-1,Metaxalone,CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C,"InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)",IMWZZHHPURKASS-UHFFFAOYSA-N,C12H15NO3,221.1052,-,-,Compound_3343,Spectra_3343
3344,101757,CAS_RN: 101-75-7,4-(Phenylazo) diphenylamine,C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=CC=C3,"InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+",VXLFYNFOITWQPM-QZQOTICOSA-N,C18H15N3,273.1266,DTXSID1030317,DTXSID1030317,Compound_3344,Spectra_3344
3345,125116236,CAS_RN: 125116-23-6,Metconazole,CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C,"InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3",XWPZUHJBOLQNMN-UHFFFAOYSA-N,C17H22ClN3O,319.1451,DTXSID5020784,DTXSID5020784,Compound_3345,Spectra_3345
3346,10531803,CAS_RN: 10531-80-3,6-Methylbenzoxazole,CC1=CC2=C(C=C1)N=CO2,"InChI=1S/C8H7NO/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3",SZWNDAUMBWLYOQ-UHFFFAOYSA-N,C8H7NO,133.0528,DTXSID2074457,DTXSID2074457,Compound_3346,Spectra_3346
3347,950378,CAS_RN: 950-37-8,Methidathion,COC1=NN(C(=O)S1)CSP(=S)(OC)OC,"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3",MEBQXILRKZHVCX-UHFFFAOYSA-N,C6H11N2O4PS3,301.9619,DTXSID7046540,DTXSID7046540,Compound_3347,Spectra_3347
3348,1122710,CAS_RN: 1122-71-0,6-Methyl-2-pyridinemethanol,CC1=NC(=CC=C1)CO,"InChI=1S/C7H9NO/c1-6-3-2-4-7(5-9)8-6/h2-4,9H,5H2,1H3",JLVBSBMJQUMAMW-UHFFFAOYSA-N,C7H9NO,123.0684,DTXSID90149816,DTXSID90149816,Compound_3348,Spectra_3348
3349,77418,CAS_RN: 77-41-8,Methsuximide,CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2,"InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3",AJXPJJZHWIXJCJ-UHFFFAOYSA-N,C12H13NO2,203.0946,DTXSID30149976,DTXSID30149976,Compound_3349,Spectra_3349
3350,10420732,CAS_RN: 10420-73-2,6-Chloroflavone,C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)Cl,InChI=1S/C15H9ClO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H,IFNDLWHUYFSXBK-UHFFFAOYSA-N,C15H9ClO2,256.0291,DTXSID70276538,DTXSID70276538,Compound_3350,Spectra_3350
3351,10484136,CAS_RN: 10484-13-6,4-[N-(p-Methoxy-benzylidene)amino]-phenyl acetate,CC(=O)OC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC,"InChI=1S/C16H15NO3/c1-12(18)20-16-9-5-14(6-10-16)17-11-13-3-7-15(19-2)8-4-13/h3-11H,1-2H3/b17-11+",HOYWVKUPOCFKOT-GZTJUZNOSA-N,C16H15NO3,269.1052,DTXSID7023227,DTXSID7023227,Compound_3351,Spectra_3351
3352,1122914,CAS_RN: 1122-91-4,4-Bromobenzaldehyde,C1=CC(=CC=C1C=O)Br,InChI=1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H,ZRYZBQLXDKPBDU-UHFFFAOYSA-N,C7H5BrO,183.9524,DTXSID90592146,DTXSID90592146,Compound_3352,Spectra_3352
3353,109541211,CAS_RN: 109541-21-1,6-Chloro-7-nitroquinoxaline,C1=NC2=CC(=C(C=C2N=C1)Cl)[N+](=O)[O-],InChI=1S/C8H4ClN3O2/c9-5-3-6-7(11-2-1-10-6)4-8(5)12(13)14/h1-4H,GVENYEPMSTYETH-UHFFFAOYSA-N,C8H4ClN3O2,208.9992,-,-,Compound_3353,Spectra_3353
3354,112704797,CAS_RN: 112704-79-7,4-Bromo-2-fluorobenzoic acid,C1=CC(=C(C=C1Br)F)C(=O)O,"InChI=1S/C7H4BrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",ZQQSRVPOAHYHEL-UHFFFAOYSA-N,C7H4BrFO2,217.9379,DTXSID1051563,DTXSID1051563,Compound_3354,Spectra_3354
3355,1006946,CAS_RN: 1006-94-6,5-Methoxyindole,COC1=CC2=C(C=C1)NC=C2,"InChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3",DWAQDRSOVMLGRQ-UHFFFAOYSA-N,C9H9NO,147.0684,DTXSID4058075,DTXSID4058075,Compound_3355,Spectra_3355
3356,104132,CAS_RN: 104-13-2,4-Butylaniline,CCCCC1=CC=C(C=C1)N,"InChI=1S/C10H15N/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4,11H2,1H3",OGIQUQKNJJTLSZ-UHFFFAOYSA-N,C10H15N,149.1204,DTXSID80426481,DTXSID80426481,Compound_3356,Spectra_3356
3357,19937598,CAS_RN: 19937-59-8,Metoxuron,CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl,"InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)",DSRNRYQBBJQVCW-UHFFFAOYSA-N,C10H13ClN2O2,228.0666,DTXSID10148043,DTXSID10148043,Compound_3357,Spectra_3357
3358,104222346,CAS_RN: 104222-34-6,5-Chloro-4-fluoro-2-nitroaniline,c1c(c(cc(c1N)N(=O)=O)F)Cl,"InChI=1S/C6H4ClFN2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2",VRJKEIWZSOHDOH-UHFFFAOYSA-N,C6H4ClFN2O2,189.9945,DTXSID70884455,DTXSID70884455,Compound_3358,Spectra_3358
3359,1137424,CAS_RN: 1137-42-4,4-Hydroxybenzophenone,C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O,"InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H",NPFYZDNDJHZQKY-UHFFFAOYSA-N,C13H10O2,198.0681,-,-,Compound_3359,Spectra_3359
3360,1125786,CAS_RN: 1125-78-6,"5,6,7,8-Tetrahydro-2-naphthol",C1CCC2=C(C1)C=CC(=C2)O,"InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2",UMKXSOXZAXIOPJ-UHFFFAOYSA-N,C10H12O,148.0888,DTXSID8025046,DTXSID8025046,Compound_3360,Spectra_3360
3361,220899036,CAS_RN: 220899-03-6,Metrafenone,CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC,"InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3",AMSPWOYQQAWRRM-UHFFFAOYSA-N,C19H21BrO5,408.0572,DTXSID00880905,DTXSID00880905,Compound_3361,Spectra_3361
3362,35045024,CAS_RN: 35045-02-4,Desaminometribuzin,CC(C)(C)C1=NNC(=NC1=O)SC,"InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)",MIWRSUQXSCLDNV-UHFFFAOYSA-N,C8H13N3OS,199.0779,DTXSID0023242,DTXSID0023242,Compound_3362,Spectra_3362
3363,113439831,CAS_RN: 113439-83-1,4-Phthalimido-2-butyne,CC#CCN1C(=O)C2=CC=CC=C2C1=O,"InChI=1S/C12H9NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,8H2,1H3",COPWPECHFWIYSP-UHFFFAOYSA-N,C12H9NO2,199.0633,DTXSID50175378,DTXSID50175378,Compound_3363,Spectra_3363
3364,NULL,CAS_RN: NULL,4-tert-Butylcalix[4]arene tetraacetic acid,CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCC(=O)O)CC4=CC(=CC(=C4OCC(=O)O)CC5=C(C(=CC(=C5)C(C)(C)C)C2)OCC(=O)O)C(C)(C)C)C(C)(C)C)OCC(=O)O,"InChI=1S/C52H64O12/c1-49(2,3)37-17-29-13-31-19-38(50(4,5)6)21-33(46(31)62-26-42(55)56)15-35-23-40(52(10,11)12)24-36(48(35)64-28-44(59)60)16-34-22-39(51(7,8)9)20-32(47(34)63-27-43(57)58)14-30(18-37)45(29)61-25-41(53)54/h17-24H,13-16,25-28H2,1-12H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)",ZETVCUDJYLSJEM-UHFFFAOYSA-N,C52H64O12,880.4398,DTXSID6037564,DTXSID6037564,Compound_3364,Spectra_3364
3365,1400619,CAS_RN: 1400-61-9,Nystatin,CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1",VQOXZBDYSJBXMA-NQTDYLQESA-N,C47H75NO17,925.5035,-,-,Compound_3365,Spectra_3365
3366,6197304,CAS_RN: 6197-30-4,Octocrylene,CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N,"InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3",FMJSMJQBSVNSBF-UHFFFAOYSA-N,C24H27NO2,361.2042,DTXSID5045174,DTXSID5045174,Compound_3366,Spectra_3366
3367,62510467,CAS_RN: 62510-46-7,Mianserin N-oxide,CN1(=O)CCN2c3ccccc3Cc3ccccc3C2C1,"InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3",VVDXWJOYXVNLLQ-UHFFFAOYSA-N,C18H20N2O,280.1576,DTXSID8061424,DTXSID8061424,Compound_3367,Spectra_3367
3368,113806056,CAS_RN: 113806-05-6,Olopatadine,CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O,"InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-",JBIMVDZLSHOPLA-LSCVHKIXSA-N,C21H23NO3,337.1678,DTXSID7065047,DTXSID7065047,Compound_3368,Spectra_3368
3369,930552,CAS_RN: 930-55-2,1-Nitrosopyrrolidine (NPYR),C1CCN(C1)N=O,InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,WNYADZVDBIBLJJ-UHFFFAOYSA-N,C4H8N2O,100.0637,DTXSID6048543,DTXSID6048543,Compound_3369,Spectra_3369
3370,100754,CAS_RN: 100-75-4,1-Nitrosopiperidine (NPIP),C1CCN(CC1)N=O,InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,UWSDONTXWQOZFN-UHFFFAOYSA-N,C5H10N2O,114.0793,-,-,Compound_3370,Spectra_3370
3371,5632473,CAS_RN: 5632-47-3,1-Nitrosopiperazine (NPAZ),C1CN(CCN1)N=O,"InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2",CVTIZMOISGMZRJ-UHFFFAOYSA-N,C4H9N3O,115.0746,DTXSID6034712,DTXSID6034712,Compound_3371,Spectra_3371
3372,128621,CAS_RN: 128-62-1,Noscapine,CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3",AKNNEGZIBPJZJG-UHFFFAOYSA-N,C22H23NO7,413.1475,DTXSID7059309,DTXSID7059309,Compound_3372,Spectra_3372
3373,87857418,CAS_RN: 87857-41-8,Norsertraline,C1CC(C2=CC=CC=C2C1C3=CC(=C(C=C3)Cl)Cl)N,"InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2",SRPXSILJHWNFMK-UHFFFAOYSA-N,C16H15Cl2N,291.0582,DTXSID00187789,DTXSID00187789,Compound_3373,Spectra_3373
3374,7728407,CAS_RN: 7728-40-7,Norlidocaine,CCNCC(=O)NC1=C(C=CC=C1C)C,"InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)",WRMRXPASUROZGT-UHFFFAOYSA-N,C12H18N2O,206.1419,DTXSID3023269,DTXSID3023269,Compound_3374,Spectra_3374
3375,96180799,CAS_RN: 96180-79-9,Microcystin LA,CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C,"InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1",DIAQQISRBBDJIM-DRSCAGMXSA-N,C46H67N7O12,909.4848,-,-,Compound_3375,Spectra_3375
3376,154037704,CAS_RN: 154037-70-4,Microcystin LF,CC(C)C[C@H]1C(=N[C@H]([C@H](C)C(=N[C@@H](Cc2ccccc2)C(=N[C@@H](/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C)[C@H](C)C(=N[C@H](CCC(=O)N(C)C(=C)C(=N[C@H](C)C(=N1)O)O)C(=O)O)O)O)O)C(=O)O)O,"InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1",FEVBMCJUKWWWBT-QVWKUIOOSA-N,C52H71N7O12,985.5161,DTXSID4034497,DTXSID4034497,Compound_3376,Spectra_3376
3377,123304109,CAS_RN: 123304-10-9,Microcystin LY,CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC2=CC=C(C=C2)O)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C,"InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+",SIGQAYSWORHPPH-GFXLLRAPSA-N,C52H71N7O13,1001.5110,DTXSID80369304,DTXSID80369304,Compound_3377,Spectra_3377
3378,111755374,CAS_RN: 111755-37-4,Microcystin RR,CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C,"InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+",JIGDOBKZMULDHS-STFJVFQPSA-N,C49H75N13O12,1037.5658,DTXSID5020819,DTXSID5020819,Compound_3378,Spectra_3378
3379,101064486,CAS_RN: 101064-48-6,Microcystin-YR,CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC2=CC=C(C=C2)O)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C,"InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31+,32+,37-,38-,39+,40-,41-,43+/m0/s1",OWHASZQTEFAUJC-HVUCWAFBSA-N,C52H72N10O13,1044.5280,DTXSID90149952,DTXSID90149952,Compound_3379,Spectra_3379
3380,113269093,CAS_RN: 113269-09-3,6-Bromo-7-nitroquinoxaline,C1=NC2=CC(=C(C=C2N=C1)Br)[N+](=O)[O-],InChI=1S/C8H4BrN3O2/c9-5-3-6-7(11-2-1-10-6)4-8(5)12(13)14/h1-4H,BPMUIFQVTOCTEL-UHFFFAOYSA-N,C8H4BrN3O2,252.9487,DTXSID5023293,DTXSID5023293,Compound_3380,Spectra_3380
3381,77732093,CAS_RN: 77732-09-3,Oxadixyl,CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O,"InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3",UWVQIROCRJWDKL-UHFFFAOYSA-N,C14H18N2O4,278.1267,DTXSID10289783,DTXSID10289783,Compound_3381,Spectra_3381
3382,NULL,CAS_RN: NULL,"3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylideneamin",CN1COCN(C1=N)CC2=CN=C(S2)Cl,"InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3",JDTUGRDKAOPKRI-UHFFFAOYSA-N,C8H11ClN4OS,246.0342,-,-,Compound_3382,Spectra_3382
3383,19023406,CAS_RN: 19023-40-6,N-Nitrosofenfluramine,CCN(C(C)Cc1cccc(c1)C(F)(F)F)N=O,"InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3",JVGWNJLSTCQSCZ-UHFFFAOYSA-N,C12H15F3N2O,260.1136,DTXSID5061534,DTXSID5061534,Compound_3383,Spectra_3383
3384,5633205,CAS_RN: 5633-20-5,Oxybutynin,CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O,"InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3",XIQVNETUBQGFHX-UHFFFAOYSA-N,C22H31NO3,357.2304,DTXSID90352924,DTXSID90352924,Compound_3384,Spectra_3384
3385,698691,CAS_RN: 698-69-1,"4-Chloro-N,N-dimethylaniline",CN(C)C1=CC=C(C=C1)Cl,"InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3",IONGEXNDPXANJD-UHFFFAOYSA-N,C8H10ClN,155.0502,DTXSID60307209,DTXSID60307209,Compound_3385,Spectra_3385
3386,118399227,CAS_RN: 118399-22-7,Nodularin,CC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C)C(=O)O,"InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8+",IXBQSRWSVIBXNC-ANPQUZCZSA-N,C41H60N8O10,824.4432,DTXSID80143424,DTXSID80143424,Compound_3386,Spectra_3386
3387,7403410,CAS_RN: 7403-41-0,N-Ethyl-4-methoxybenzamide,CCNC(=O)C1=CC=C(C=C1)OC,"InChI=1S/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)",KIOWCVBPJXEJLN-UHFFFAOYSA-N,C10H13NO2,179.0946,DTXSID8021856,DTXSID8021856,Compound_3387,Spectra_3387
3388,71936920,CAS_RN: 71936-92-0,Desmethylmianserin,C1CN2C(CN1)C3=CC=CC=C3CC4=CC=CC=C42,"InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2",ZBILSSSEXRZGKS-UHFFFAOYSA-N,C17H18N2,250.1470,DTXSID1042158,DTXSID1042158,Compound_3388,Spectra_3388
3389,19428445,CAS_RN: 19428-44-5,N-Desmethylpheniramine,CNCCC(C1=CC=CC=C1)C2=CC=CC=N2,"InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3",GDCVFNAQLOMGMS-UHFFFAOYSA-N,C15H18N2,226.1470,DTXSID00333729,DTXSID00333729,Compound_3389,Spectra_3389
3390,932967,CAS_RN: 932-96-7,4-Chloro-N-methylaniline,CNC1=CC=C(C=C1)Cl,"InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3",XCEYKKJMLOFDSS-UHFFFAOYSA-N,C7H8ClN,141.0345,DTXSID5036684,DTXSID5036684,Compound_3390,Spectra_3390
3391,80591,CAS_RN: 80-59-1,Tiglic acid,CC=C(C)C(=O)O,"InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+",UIERETOOQGIECD-ONEGZZNKSA-N,C5H8O2,100.0524,-,-,Compound_3391,Spectra_3391
3392,65472880,CAS_RN: 65472-88-0,Naftifine,CN(CC=CC1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32,"InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+",OZGNYLLQHRPOBR-DHZHZOJOSA-N,C21H21N,287.1674,DTXSID9058020,DTXSID9058020,Compound_3392,Spectra_3392
3393,139855,CAS_RN: 139-85-5,"3,4-Dihydroxybenzaldehyde",C1=CC(=C(C=C1C=O)O)O,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",IBGBGRVKPALMCQ-UHFFFAOYSA-N,C7H6O3,138.0317,DTXSID0052839,DTXSID0052839,Compound_3393,Spectra_3393
3394,110601,CAS_RN: 110-60-1,Putrescine,C(CCN)CN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,KIDHWZJUCRJVML-UHFFFAOYSA-N,C4H12N2,88.1000,DTXSID00429050,DTXSID00429050,Compound_3394,Spectra_3394
3395,120230,CAS_RN: 120-23-0,β-Naphthoxyacetic Acid,C1=CC=C2C=C(C=CC2=C1)OCC(=O)O,"InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)",RZCJYMOBWVJQGV-UHFFFAOYSA-N,C12H10O3,202.0630,-,-,Compound_3395,Spectra_3395
3396,132661,CAS_RN: 132-66-1,Naptalam,C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)O,"InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)",JXTHEWSKYLZVJC-UHFFFAOYSA-N,C18H13NO3,291.0895,-,-,Compound_3396,Spectra_3396
3397,50282,CAS_RN: 50-28-2,β-Estradiol,CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",VOXZDWNPVJITMN-ZBRFXRBCSA-N,C18H24O2,272.1776,DTXSID9025299,DTXSID9025299,Compound_3397,Spectra_3397
3398,105816044,CAS_RN: 105816-04-4,Nateglinide,CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O,"InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1",OELFLUMRDSZNSF-BRWVUGGUSA-N,C19H27NO3,317.1991,-,-,Compound_3398,Spectra_3398
3399,56871,CAS_RN: 56-87-1,L-Lysine,C(CCN)CC(C(=O)O)N,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",KDXKERNSBIXSRK-YFKPBYRVSA-N,C6H14N2O2,146.1055,-,-,Compound_3399,Spectra_3399
3400,62759,CAS_RN: 62-75-9,N-Nitrosodimethylamine (NDMA),CN(C)N=O,InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,UMFJAHHVKNCGLG-UHFFFAOYSA-N,C2H6N2O,74.0480,DTXSID3023390,DTXSID3023390,Compound_3400,Spectra_3400
3401,55185,CAS_RN: 55-18-5,N-Nitrosodiethylamine (NDEA),CCN(CC)N=O,"InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3",WBNQDOYYEUMPFS-UHFFFAOYSA-N,C4H10N2O,102.0793,DTXSID8021062,DTXSID8021062,Compound_3401,Spectra_3401
3402,621647,CAS_RN: 621-64-7,N-Nitrosodipropylamine (NDPA),CCCN(CCC)N=O,"InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3",YLKFDHTUAUWZPQ-UHFFFAOYSA-N,C6H14N2O,130.1106,DTXSID8021060,DTXSID8021060,Compound_3402,Spectra_3402
3403,924163,CAS_RN: 924-16-3,N-Nitrosodibutylamine (NDBA),CCCCN(CCCC)N=O,"InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3",YGJHZCLPZAZIHH-UHFFFAOYSA-N,C8H18N2O,158.1419,DTXSID9021059,DTXSID9021059,Compound_3403,Spectra_3403
3404,86306,CAS_RN: 86-30-6,N-Nitrosodiphenylamine (NDPhA),C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O,InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,UBUCNCOMADRQHX-UHFFFAOYSA-N,C12H10N2O,198.0793,-,-,Compound_3404,Spectra_3404
3405,529599,CAS_RN: 529-59-9,Genistin,C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O,"InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1",ZCOLJUOHXJRHDI-CMWLGVBASA-N,C21H20O10,432.1056,-,-,Compound_3405,Spectra_3405
3406,NULL,CAS_RN: NULL,Nigericin,CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(CO)O)C)C)C)C)C)OC,"InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1",DANUORFCFTYTSZ-SJSJOXFOSA-N,C40H68O11,724.4762,DTXSID60228006,DTXSID60228006,Compound_3406,Spectra_3406
3407,641571100,CAS_RN: 641571-10-0,Nilotinib,CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5,"InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)",HHZIURLSWUIHRB-UHFFFAOYSA-N,C28H22F3N7O,529.1838,-,-,Compound_3407,Spectra_3407
3408,10595956,CAS_RN: 10595-95-6,N-Nitrosomethylethylamine (NMEA),CCN(C)N=O,"InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3",RTDCJKARQCRONF-UHFFFAOYSA-N,C3H8N2O,88.0637,DTXSID00891475,DTXSID00891475,Compound_3408,Spectra_3408
3409,614006,CAS_RN: 614-00-6,N-Nitrosomethylaniline (NMeAn),CN(C1=CC=CC=C1)N=O,"InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3",MAXCWSIJKVASQC-UHFFFAOYSA-N,C7H8N2O,136.0637,-,-,Compound_3409,Spectra_3409
3410,59892,CAS_RN: 59-89-2,N-Nitrosomorpholine (NMOR),C1COCCN1N=O,InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2,ZKXDGKXYMTYWTB-UHFFFAOYSA-N,C4H8N2O2,116.0586,-,-,Compound_3410,Spectra_3410
3411,76738620,CAS_RN: 76738-62-0,Paclobutrazol,CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,"InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3",RMOGWMIKYWRTKW-UHFFFAOYSA-N,C15H20ClN3O,293.1295,-,-,Compound_3411,Spectra_3411
3412,39809251,CAS_RN: 39809-25-1,Penciclovir,C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N,"InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)",JNTOCHDNEULJHD-UHFFFAOYSA-N,C10H15N5O3,253.1175,DTXSID50352925,DTXSID50352925,Compound_3412,Spectra_3412
3413,66063056,CAS_RN: 66063-05-6,Pencycuron,C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3,"InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)",OGYFATSSENRIKG-UHFFFAOYSA-N,C19H21ClN2O,328.1342,DTXSID2032631,DTXSID2032631,Compound_3413,Spectra_3413
3414,487263,CAS_RN: 487-26-3,Flavanone,C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3,"InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2",ZONYXWQDUYMKFB-UHFFFAOYSA-N,C15H12O2,224.0837,-,-,Compound_3414,Spectra_3414
3415,NULL,CAS_RN: NULL,Perindopril,CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O,"InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1",IPVQLZZIHOAWMC-QXKUPLGCSA-N,C19H32N2O5,368.2311,-,-,Compound_3415,Spectra_3415
3416,52645531,CAS_RN: 52645-53-1,Permethrin,CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,"InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3",RLLPVAHGXHCWKJ-UHFFFAOYSA-N,C21H20Cl2O3,390.0789,DTXSID0023406,DTXSID0023406,Compound_3416,Spectra_3416
3417,305011,CAS_RN: 305-01-1,Esculetin,C1=CC(=O)OC2=CC(=C(C=C21)O)O,"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H",ILEDWLMCKZNDJK-UHFFFAOYSA-N,C9H6O4,178.0266,DTXSID50220099,DTXSID50220099,Compound_3417,Spectra_3417
3418,NULL,CAS_RN: NULL,Pheniramine N-oxide,C[N+](C)(CCC(C1=CC=CC=C1)C2=CC=CC=N2)[O-],"InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",OBBDJQMNZLQVAZ-UHFFFAOYSA-N,C16H20N2O,256.1576,-,-,Compound_3418,Spectra_3418
3419,59427,CAS_RN: 59-42-7,Phenylephrine,CNCC(C1=CC(=CC=C1)O)O,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1",SONNWYBIRXJNDC-VIFPVBQESA-N,C9H13NO2,167.0946,DTXSID30224838,DTXSID30224838,Compound_3419,Spectra_3419
3420,19395392,CAS_RN: 19395-39-2,α-Phenylpiperidine-2-acetamide,C1CCNC(C1)C(C2=CC=CC=C2)C(=O)N,"InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16)",LJLMNWPXAYKPGV-UHFFFAOYSA-N,C13H18N2O,218.1419,-,-,Compound_3420,Spectra_3420
3421,137641055,CAS_RN: 137641-05-5,Picolinafen,C1=CC(=NC(=C1)OC2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC=C(C=C3)F,"InChI=1S/C19H12F4N2O2/c20-13-6-8-14(9-7-13)24-18(26)16-2-1-3-17(25-16)27-15-10-4-12(5-11-15)19(21,22)23/h1-11H,(H,24,26)",PGSPTHKIIXXDND-UHFFFAOYSA-N,C19H12F4N2O2,376.0835,-,-,Compound_3421,Spectra_3421
3422,84797,CAS_RN: 84-79-7,Lapachol,CC(=CCC1=C(C(=O)c2ccccc2C1=O)O)C,"InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3",CIEYTVIYYGTCCI-UHFFFAOYSA-N,C15H14O3,242.0943,DTXSID80239331,DTXSID80239331,Compound_3422,Spectra_3422
3423,NULL,CAS_RN: NULL,"Luteolin-3',7-Diglucoside",C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O,"InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22+,23+,24?,25?,26-,27-/m1/s1",BISZYPSIZGKOFA-QYCDPOAQSA-N,C27H30O16,610.1534,-,-,Compound_3423,Spectra_3423
3424,NULL,CAS_RN: NULL,Pramocaine,CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2,"InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3",DQKXQSGTHWVTAD-UHFFFAOYSA-N,C17H27NO3,293.1991,DTXSID80883257,DTXSID80883257,Compound_3424,Spectra_3424
3425,55268741,CAS_RN: 55268-74-1,Praziquantel,C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2,"InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2",FSVJFNAIGNNGKK-UHFFFAOYSA-N,C19H24N2O2,312.1838,DTXSID6048545,DTXSID6048545,Compound_3425,Spectra_3425
3426,72229404,CAS_RN: 72229-40-4,Linustatin,CC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O,"InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1",FERSMFQBWVBKQK-CXTTVELOSA-N,C16H27NO11,409.1584,DTXSID4074512,DTXSID4074512,Compound_3426,Spectra_3426
3427,830091,CAS_RN: 830-09-1,4-Methoxycinnamic acid,COC1=CC=C(C=C1)C=CC(=O)O,"InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+",AFDXODALSZRGIH-QPJJXVBHSA-N,C10H10O3,178.0630,DTXSID4041107,DTXSID4041107,Compound_3427,Spectra_3427
3428,4707339,CAS_RN: 4707-33-9,α-Lapachone,CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C,"InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3",PJWHOPKRRBUSDH-UHFFFAOYSA-N,C15H14O3,242.0943,DTXSID2042195,DTXSID2042195,Compound_3428,Spectra_3428
3429,139001493,CAS_RN: 139001-49-3,Profoxydim,Clc1ccc(cc1)OC(C)CO\N=C(/CCC)\C=2C(=O)CC(CC=2O)C3CCCSC3,"InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3/b26-21+",KRQUFUKTQHISJB-YYADALCUSA-N,C24H32ClNO4S,465.1741,DTXSID6032437,DTXSID6032437,Compound_3429,Spectra_3429
3430,NULL,CAS_RN: NULL,(+)-Maackiain,C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5,"InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1",HUKSJTUUSUGIDC-BDJLRTHQSA-N,C16H12O5,284.0685,DTXSID0020573,DTXSID0020573,Compound_3430,Spectra_3430
3431,NULL,CAS_RN: NULL,(-)-Maackiain,C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5,"InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1",HUKSJTUUSUGIDC-ZBEGNZNMSA-N,C16H12O5,284.0685,DTXSID9040687,DTXSID9040687,Compound_3431,Spectra_3431
3432,NULL,CAS_RN: NULL,Prolinamide,C1CC(NC1)C(=O)N,"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)",VLJNHYLEOZPXFW-UHFFFAOYSA-N,C5H10N2O,114.0793,-,-,Compound_3432,Spectra_3432
3433,7245025,CAS_RN: 7245-02-5,3-Methoxyflavone,COC1=C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3,"InChI=1S/C16H12O3/c1-18-16-14(17)12-9-5-6-10-13(12)19-15(16)11-7-3-2-4-8-11/h2-10H,1H3",ZAIANDVQAMEDFL-UHFFFAOYSA-N,C16H12O3,252.0786,-,-,Compound_3433,Spectra_3433
3434,7374530,CAS_RN: 7374-53-0,2-Hydroxypropazine,CC(C)NC1=NC(=O)N=C(N1)NC(C)C,"InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)",RUOTUMSRCIMLJK-UHFFFAOYSA-N,C9H17N5O,211.1433,DTXSID6023232,DTXSID6023232,Compound_3434,Spectra_3434
3435,26964249,CAS_RN: 26964-24-9,6-Methoxyflavone,COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3,"InChI=1S/C16H12O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-10H,1H3",XZQLSABETMKIGG-UHFFFAOYSA-N,C16H12O3,252.0786,DTXSID7021029,DTXSID7021029,Compound_3435,Spectra_3435
3436,23950585,CAS_RN: 23950-58-5,Propyzamide,CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl,"InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)",PHNUZKMIPFFYSO-UHFFFAOYSA-N,C12H11Cl2NO,255.0218,DTXSID2021028,DTXSID2021028,Compound_3436,Spectra_3436
3437,22395228,CAS_RN: 22395-22-8,7-Methoxyflavone,COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3,"InChI=1S/C16H12O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-10H,1H3",QKNDCRMJDZLFEG-UHFFFAOYSA-N,C16H12O3,252.0786,DTXSID6021032,DTXSID6021032,Compound_3437,Spectra_3437
3438,120983644,CAS_RN: 120983-64-4,Prothioconazole-desthio,C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl,"InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2",HHUQPWODPBDTLI-UHFFFAOYSA-N,C14H15Cl2N3O,311.0592,DTXSID2021026,DTXSID2021026,Compound_3438,Spectra_3438
3439,55512339,CAS_RN: 55512-33-9,Pyridate,CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl,"InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3",JTZCTMAVMHRNTR-UHFFFAOYSA-N,C19H23ClN2O2S,378.1169,DTXSID6021030,DTXSID6021030,Compound_3439,Spectra_3439
3440,4143742,CAS_RN: 4143-74-2,4'-Methoxyflavone,COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2,"InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3",OMICQBVLCVRFGN-UHFFFAOYSA-N,C16H12O3,252.0786,DTXSID3022324,DTXSID3022324,Compound_3440,Spectra_3440
3441,480160,CAS_RN: 480-16-0,Morin,C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O,"InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H",YXOLAZRVSSWPPT-UHFFFAOYSA-N,C15H10O7,302.0427,DTXSID9041079,DTXSID9041079,Compound_3441,Spectra_3441
3442,90717036,CAS_RN: 90717-03-6,Quinmerac,CC1=CN=C2C(=C1)C=CC(=C2C(=O)O)Cl,"InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)",ALZOLUNSQWINIR-UHFFFAOYSA-N,C11H8ClNO2,221.0244,DTXSID5042663,DTXSID5042663,Compound_3442,Spectra_3442
3443,475912,CAS_RN: 475-91-2,Melicopidine,CN1C2=CC=CC=C2C(=O)C3=C1C(=C4C(=C3OC)OCO4)OC,"InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15(21-3)17-16(14(11)20-2)22-8-23-17/h4-7H,8H2,1-3H3",TZZNUDMEMFBPQI-UHFFFAOYSA-N,C17H15NO5,313.0950,DTXSID6021036,DTXSID6021036,Compound_3443,Spectra_3443
3444,484208,CAS_RN: 484-20-8,Bergapten,COC1=C2C=CC(=O)OC2=CC3=C1C=CO3,"InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3",BGEBZHIAGXMEMV-UHFFFAOYSA-N,C12H8O4,216.0423,DTXSID9021053,DTXSID9021053,Compound_3444,Spectra_3444
3445,19725474,CAS_RN: 19725-47-4,2'-Methoxyflavone,COC1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2,"InChI=1S/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/h2-10H,1H3",YEHDMSUNJUONMW-UHFFFAOYSA-N,C16H12O3,252.0786,DTXSID4021056,DTXSID4021056,Compound_3445,Spectra_3445
3446,80621814,CAS_RN: 80621-81-4,Rifaximin,CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1",NZCRJKRKKOLAOJ-XRCRFVBUSA-N,C43H51N3O11,785.3524,-,-,Compound_3446,Spectra_3446
3447,29976758,CAS_RN: 29976-75-8,6-Methylflavone,CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3,"InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3",NOQJBXPAMJLUSS-UHFFFAOYSA-N,C16H12O2,236.0837,DTXSID9046491,DTXSID9046491,Compound_3447,Spectra_3447
3448,13392284,CAS_RN: 13392-28-4,Rimantadine,CC(C12CC3CC(C1)CC(C3)C2)N,"InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3",UBCHPRBFMUDMNC-UHFFFAOYSA-N,C12H21N,179.1674,DTXSID3042261,DTXSID3042261,Compound_3448,Spectra_3448
3449,123441032,CAS_RN: 123441-03-2,Rivastigmine,CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C,"InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1",XSVMFMHYUFZWBK-NSHDSACASA-N,C14H22N2O2,250.1681,DTXSID9022318,DTXSID9022318,Compound_3449,Spectra_3449
3450,38665019,CAS_RN: 38665-01-9,Neodiosmin,CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,"InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",VCCNKWWXYVWTLT-CYZBKYQRSA-N,C28H32O15,608.1741,DTXSID6023440,DTXSID6023440,Compound_3450,Spectra_3450
3451,79902639,CAS_RN: 79902-63-9,Simvastatin,CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,"InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1",RYMZZMVNJRMUDD-HGQWONQESA-N,C25H38O5,418.2719,DTXSID8022292,DTXSID8022292,Compound_3451,Spectra_3451
3452,15676161,CAS_RN: 15676-16-1,Sulpiride,CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC,"InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)",BGRJTUBHPOOWDU-UHFFFAOYSA-N,C15H23N3O4S,341.1409,DTXSID3075383,DTXSID3075383,Compound_3452,Spectra_3452
3453,13241333,CAS_RN: 13241-33-3,Neohesperidin,CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",ARGKVCXINMKCAZ-UZRWAPQLSA-N,C28H34O15,610.1898,-,-,Compound_3453,Spectra_3453
3454,335104842,CAS_RN: 335104-84-2,Tembotrione,CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC(F)(F)F,"InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3",IUQAXCIUEPFPSF-UHFFFAOYSA-N,C17H16ClF3O6S,440.0308,DTXSID9023465,DTXSID9023465,Compound_3454,Spectra_3454
3455,147127206,CAS_RN: 147127-20-6,Tenofovir,CC(CN1C=NC2=C1N=CN=C2N)OCP(=O)(O)O,"InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1",SGOIRFVFHAKUTI-ZCFIWIBFSA-N,C9H14N5O4P,287.0783,DTXSID60864887,DTXSID60864887,Compound_3455,Spectra_3455
3456,73692509,CAS_RN: 73692-50-9,Naringeninchalcone,C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O,"InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+",YQHMWTPYORBCMF-ZZXKWVIFSA-N,C15H12O5,272.0685,-,-,Compound_3456,Spectra_3456
3457,149979419,CAS_RN: 149979-41-9,Tepraloxydim,CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC1=O)C2CCOCC2)O,"InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+",IOYNQIMAUDJVEI-BMVIKAAMSA-N,C17H24ClNO4,341.1394,DTXSID6049430,DTXSID6049430,Compound_3457,Spectra_3457
3458,484117,CAS_RN: 484-11-7,Neocuproine,CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C,"InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3",IYRGXJIJGHOCFS-UHFFFAOYSA-N,C14H12N2,208.1000,-,-,Compound_3458,Spectra_3458
3459,632586,CAS_RN: 632-58-6,Tetrachlorophthalic acid,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O)C(=O)O,"InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)",WZHHYIOUKQNLQM-UHFFFAOYSA-N,C8H2Cl4O4,301.8707,DTXSID8040692,DTXSID8040692,Compound_3459,Spectra_3459
3460,143248,CAS_RN: 143-24-8,Tetraglyme,COCCOCCOCCOCCOC,"InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",ZUHZGEOKBKGPSW-UHFFFAOYSA-N,C10H22O5,222.1467,DTXSID9021182,DTXSID9021182,Compound_3460,Spectra_3460
3461,30950277,CAS_RN: 30950-27-7,Perillartine,CC(=C)C1CCC(=CC1)C=NO,"InChI=1S/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3,7,10,12H,1,4-6H2,2H3/b11-7+",XCOJIVIDDFTHGB-YRNVUSSQSA-N,C10H15NO,165.1154,-,-,Compound_3461,Spectra_3461
3462,20702776,CAS_RN: 20702-77-6,Neohesperidin dihydrochalcone,CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O,"InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",ITVGXXMINPYUHD-CUVHLRMHSA-N,C28H36O15,612.2054,DTXSID1046059,DTXSID1046059,Compound_3462,Spectra_3462
3463,3943893,CAS_RN: 3943-89-3,Ethyl protocatechuate,CCOC(=O)C1=CC(=C(C=C1)O)O,"InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3",KBPUBCVJHFXPOC-UHFFFAOYSA-N,C9H10O4,182.0579,DTXSID00197020,DTXSID00197020,Compound_3463,Spectra_3463
3464,482531,CAS_RN: 482-53-1,Osajin,CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC=C(C=C4)O)O)C,"InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3",DCTLJGWMHPGCOS-UHFFFAOYSA-N,C25H24O5,404.1624,-,-,Compound_3464,Spectra_3464
3465,529555,CAS_RN: 529-55-5,Prunin,C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O,"InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1",DLIKSSGEMUFQOK-SFTVRKLSSA-N,C21H22O10,434.1213,-,-,Compound_3465,Spectra_3465
3466,28978021,CAS_RN: 28978-02-1,Pectolinarin,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O,"InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1",DUXQKCCELUKXOE-CBBZIXHGSA-N,C29H34O15,622.1898,-,-,Compound_3466,Spectra_3466
3467,2398961,CAS_RN: 2398-96-1,Tolnaftate,CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2,"InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3",FUSNMLFNXJSCDI-UHFFFAOYSA-N,C19H17NOS,307.1031,-,-,Compound_3467,Spectra_3467
3468,88197,CAS_RN: 88-19-7,2-Toluenesulfonamide,CC1=CC=CC=C1S(=O)(=O)N,"InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",YCMLQMDWSXFTIF-UHFFFAOYSA-N,C7H9NO2S,171.0354,DTXSID10222751,DTXSID10222751,Compound_3468,Spectra_3468
3469,522123,CAS_RN: 522-12-3,Quercitrin,CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1",OXGUCUVFOIWWQJ-HQBVPOQASA-N,C21H20O11,448.1006,DTXSID40224061,DTXSID40224061,Compound_3469,Spectra_3469
3470,66977,CAS_RN: 66-97-7,Psoralen,C1=CC(=O)OC2=CC3=C(C=CO3)C=C21,InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H,ZCCUUQDIBDJBTK-UHFFFAOYSA-N,C11H6O3,186.0317,-,-,Compound_3470,Spectra_3470
3471,147441563,CAS_RN: 147441-56-3,Tramadol N-Oxide,CN(=O)(C)CC1CCCCC1(c1cccc(c1)OC)O,"InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3",HBXKSXMNNGHBEA-UHFFFAOYSA-N,C16H25NO3,279.1834,DTXSID50181459,DTXSID50181459,Compound_3471,Spectra_3471
3472,NULL,CAS_RN: NULL,N-Desmethyltramadol,CNCC1CCCCC1(C2=CC(=CC=C2)OC)O,"InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3",VUMQHLSPUAFKKK-UHFFFAOYSA-N,C15H23NO2,249.1729,DTXSID2020420,DTXSID2020420,Compound_3472,Spectra_3472
3473,NULL,CAS_RN: NULL,"Tramadol-N,N-didesmethyl",COC1=CC=CC(=C1)C2(CCCCC2CN)O,"InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3",QNPPIKMBCJUUTG-UHFFFAOYSA-N,C14H21NO2,235.1572,DTXSID80332790,DTXSID80332790,Compound_3473,Spectra_3473
3474,301199,CAS_RN: 301-19-9,Robinin,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O,"InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1",PEFASEPMJYRQBW-HKWQTAEVSA-N,C33H40O19,740.2164,DTXSID3044338,DTXSID3044338,Compound_3474,Spectra_3474
3475,14941083,CAS_RN: 14941-08-3,Poncirin,CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O,"InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",NLAWPKPYBMEWIR-SKYQDXIQSA-N,C28H34O14,594.1949,DTXSID2032639,DTXSID2032639,Compound_3475,Spectra_3475
3476,490313,CAS_RN: 490-31-3,Robinetin,C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O,"InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H",SOEDEYVDCDYMMH-UHFFFAOYSA-N,C15H10O7,302.0427,DTXSID0063319,DTXSID0063319,Compound_3476,Spectra_3476
3477,17306466,CAS_RN: 17306-46-6,Rhoifolin,CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,"InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",RPMNUQRUHXIGHK-PYXJVEIZSA-N,C27H30O14,578.1636,DTXSID1022398,DTXSID1022398,Compound_3477,Spectra_3477
3478,10088956,CAS_RN: 10088-95-6,Radicinin,CC=CC1=CC2=C(C(=O)C(C(O2)C)O)C(=O)O1,"InChI=1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m0/s1",SDKXGAICTNHFCN-DCJAWTJCSA-N,C12H12O5,236.0685,DTXSID1042364,DTXSID1042364,Compound_3478,Spectra_3478
3479,18916171,CAS_RN: 18916-17-1,Naringin dihydrochalcone,CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)O)O)O)O,"InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",CWBZAESOUBENAP-QVNVHUMTSA-N,C27H34O14,582.1949,DTXSID3075410,DTXSID3075410,Compound_3479,Spectra_3479
3480,90197,CAS_RN: 90-19-7,Rhamnetin,COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O,"InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3",JGUZGNYPMHHYRK-UHFFFAOYSA-N,C16H12O7,316.0583,DTXSID1025560,DTXSID1025560,Compound_3480,Spectra_3480
3481,477292,CAS_RN: 477-29-2,Colchicoside,CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O,"InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1",UXAFRQPVHYZDED-ZZEDUEFDSA-N,C27H33NO11,547.2054,DTXSID10173390,DTXSID10173390,Compound_3481,Spectra_3481
3482,6099043,CAS_RN: 6099-04-3,3-Methoxycinnamic acid,COC1=CC=CC(=C1)C=CC(=O)O,"InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+",LZPNXAULYJPXEH-AATRIKPKSA-N,C10H10O3,178.0630,DTXSID7045998,DTXSID7045998,Compound_3482,Spectra_3482
3483,549326,CAS_RN: 549-32-6,Reynoutrin,C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O,"InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20?/m1/s1",PZZRDJXEMZMZFD-DUYPVGENSA-N,C20H18O11,434.0849,DTXSID40351008,DTXSID40351008,Compound_3483,Spectra_3483
3484,478433,CAS_RN: 478-43-3,Rhein,C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O,"InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)",FCDLCPWAQCPTKC-UHFFFAOYSA-N,C15H8O6,284.0321,DTXSID2023561,DTXSID2023561,Compound_3484,Spectra_3484
3485,82086,CAS_RN: 82-08-6,Rottlerin,CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C=CC4=CC=CC=C4)OC(C=C3)(C)C)O)O,"InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+",DEZFNHCVIZBHBI-ZHACJKMWSA-N,C30H28O8,516.1784,DTXSID7023564,DTXSID7023564,Compound_3485,Spectra_3485
3486,529395,CAS_RN: 529-39-5,Sakuranin,COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O,"InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1",NEPMMBQHELYZIW-YMTXFHFDSA-N,C22H24O10,448.1369,DTXSID80741565,DTXSID80741565,Compound_3486,Spectra_3486
3487,2957213,CAS_RN: 2957-21-3,Sakuranetin,COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O,"InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3",DJOJDHGQRNZXQQ-UHFFFAOYSA-N,C16H14O5,286.0841,DTXSID0023581,DTXSID0023581,Compound_3487,Spectra_3487
3488,57817897,CAS_RN: 57817-89-7,Stevioside,CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O,"InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1",UEDUENGHJMELGK-HYDKPPNVSA-N,C38H60O18,804.3780,DTXSID1042574,DTXSID1042574,Compound_3488,Spectra_3488
3489,3902714,CAS_RN: 3902-71-4,Trioxsalen,CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C,"InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3",FMHHVULEAZTJMA-UHFFFAOYSA-N,C14H12O3,228.0786,-,-,Compound_3489,Spectra_3489
3490,480182,CAS_RN: 480-18-2,Taxifolin,C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",CXQWRCVTCMQVQX-LSDHHAIUSA-N,C15H12O7,304.0583,DTXSID5047037,DTXSID5047037,Compound_3490,Spectra_3490
3491,310751,CAS_RN: 310-75-1,Obacunone,CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C,"InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1",MAYJEFRPIKEYBL-OASIGRBWSA-N,C26H30O7,454.1992,DTXSID9040132,DTXSID9040132,Compound_3491,Spectra_3491
3492,NULL,CAS_RN: NULL,Obacunoic acid,CC12CCC3C(C(CC(=O)C3(C14C(O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)C=CC(=O)O,"InChI=1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7-/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1",GUIYORVNNIUEBH-SXMAHZFBSA-N,C26H32O8,472.2097,-,-,Compound_3492,Spectra_3492
3493,1180718,CAS_RN: 1180-71-8,Limonin,CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C,"InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1",KBDSLGBFQAGHBE-MSGMIQHVSA-N,C26H30O8,470.1941,-,-,Compound_3493,Spectra_3493
3494,989231,CAS_RN: 989-23-1,Deoxylimonin,CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C3=CC(=O)OC5C6=COC=C6)C)C)C,"InChI=1S/C26H30O7/c1-23(2)16-9-18(27)25(4)15(26(16)13-31-20(28)11-19(26)33-23)5-7-24(3)17(25)10-21(29)32-22(24)14-6-8-30-12-14/h6,8,10,12,15-16,19,22H,5,7,9,11,13H2,1-4H3",QUTATOGBENCRSS-UHFFFAOYSA-N,C26H30O7,454.1992,DTXSID5060065,DTXSID5060065,Compound_3494,Spectra_3494
3495,1353020855,CAS_RN: 1353020-85-5,2-Hydroxypropyl nortadalafil,CC(CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36)O,"InChI=1S/C24H23N3O5/c1-13(28)10-26-11-21(29)27-18(24(26)30)9-16-15-4-2-3-5-17(15)25-22(16)23(27)14-6-7-19-20(8-14)32-12-31-19/h2-8,13,18,23,25,28H,9-12H2,1H3/t13-,18-,23-/m1/s1",YGRCGCUDAOLEEX-GOYXPVIASA-N,C24H23N3O5,433.1638,DTXSID6060896,DTXSID6060896,Compound_3495,Spectra_3495
3496,1446144713,CAS_RN: 1446144-71-3,Acetaminotadalafil,COCCOCCOCCOCCOC,"InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",ZUHZGEOKBKGPSW-UHFFFAOYSA-N,C10H22O5,222.1467,DTXSID7044396,DTXSID7044396,Compound_3496,Spectra_3496
3497,2753302,CAS_RN: 2753-30-2,Gedunin,CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C,"InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17?,18?,20-,21+,22-,25-,26+,27+,28-/m1/s1",YJXDGWUNRYLINJ-POZBICLPSA-N,C28H34O7,482.2305,-,-,Compound_3497,Spectra_3497
3498,37762064,CAS_RN: 37762-06-4,Zaprinast,CCCOC1=CC=CC=C1C2=NC(=O)C3=NNNC3=N2,"InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)",REZGGXNDEMKIQB-UHFFFAOYSA-N,C13H13N5O2,271.1069,DTXSID3025706,DTXSID3025706,Compound_3498,Spectra_3498
3499,1020251539,CAS_RN: 1020251-53-9,Benzamidenafil,CC(CO)Nc1ccc(cc1C(=NCc1ccc(c(c1)OC)OC)O)N(=O)=O,"InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)",ZISFCTXLAXIEMV-UHFFFAOYSA-N,C19H23N3O6,389.1587,DTXSID2057732,DTXSID2057732,Compound_3499,Spectra_3499
3500,171489591,CAS_RN: 171489-59-1,Chloropretadalafil,COC(=O)C1Cc2c3ccccc3[nH]c2C(c2ccc3c(c2)OCO3)N1C(=O)CCl,"InChI=1S/C22H19ClN2O5/c1-28-22(27)16-9-14-13-4-2-3-5-15(13)24-20(14)21(25(16)19(26)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,24H,9-11H2,1H3",JUKHNCNDFOAFLT-UHFFFAOYSA-N,C22H19ClN2O5,426.0982,-,-,Compound_3500,Spectra_3500
3501,171489035,CAS_RN: 171489-03-5,Desmethylene tadalafil,CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC(=C(C=C4)O)O)NC5=CC=CC=C35,"InChI=1S/C21H19N3O4/c1-23-10-18(27)24-15(21(23)28)9-13-12-4-2-3-5-14(12)22-19(13)20(24)11-6-7-16(25)17(26)8-11/h2-8,15,20,22,25-26H,9-10H2,1H3/t15-,20-/m1/s1",HZSPPSAESSMSNY-FOIQADDNSA-N,C21H19N3O4,377.1376,-,-,Compound_3501,Spectra_3501
3502,479073864,CAS_RN: 479073-86-4,Desmethyl thiosildenafil,CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)C,"InChI=1S/C21H28N6O3S2/c1-4-6-16-18-19(26(3)25-16)21(31)24-20(23-18)15-13-14(7-8-17(15)30-5-2)32(28,29)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,31)",VMDTWBKYCKLNLA-UHFFFAOYSA-N,C21H28N6O3S2,476.1664,-,-,Compound_3502,Spectra_3502
3503,NULL,CAS_RN: NULL,Dinitrodenafil,CCCc1c2c(c(=O)[nH]c(c3cc(cc(c3OCC)N(=O)=O)N(=O)=O)n2)n(C)n1,"InChI=1S/C17H18N6O6/c1-4-6-11-13-14(21(3)20-11)17(24)19-16(18-13)10-7-9(22(25)26)8-12(23(27)28)15(10)29-5-2/h7-8H,4-6H2,1-3H3,(H,18,19,24)",DAJHVHLPYQMYIL-UHFFFAOYSA-N,C17H18N6O6,402.1288,DTXSID3042477,DTXSID3042477,Compound_3503,Spectra_3503
3504,334826981,CAS_RN: 334826-98-1,Gisadenafil,CCC1=C2C(=NN1CCOC)C(=O)N=C(N2)C3=CC(=CN=C3OCC)S(=O)(=O)N4CCN(CC4)CC,"InChI=1S/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31)",YPFZMBHKIVDSNR-UHFFFAOYSA-N,C23H33N7O5S,519.2264,DTXSID7021362,DTXSID7021362,Compound_3504,Spectra_3504
3505,448184585,CAS_RN: 448184-58-5,Vardenafil oxopiperazine,CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCNC(=O)C4)OCC)C,"InChI=1S/C21H26N6O5S/c1-4-6-17-23-13(3)19-21(29)24-20(25-27(17)19)15-11-14(7-8-16(15)32-5-2)33(30,31)26-10-9-22-18(28)12-26/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,22,28)(H,24,25,29)",YADSUUGYWVEDTR-UHFFFAOYSA-N,C21H26N6O5S,474.1685,DTXSID50200230,DTXSID50200230,Compound_3505,Spectra_3505
3506,NULL,CAS_RN: NULL,Vardenafil N-oxide,CCCc1nc(C)c2c(=O)nc(c3cc(ccc3OCC)S(=O)(=O)N3CCN(=O)(CC)CC3)[nH]n12,"InChI=1S/C23H32N6O5S/c1-5-8-20-24-16(4)21-23(30)25-22(26-28(20)21)18-15-17(9-10-19(18)34-7-3)35(32,33)27-11-13-29(31,6-2)14-12-27/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)",GXUGEZIHENHAGP-UHFFFAOYSA-N,C23H32N6O5S,504.2155,DTXSID00216205,DTXSID00216205,Compound_3506,Spectra_3506
3507,856190471,CAS_RN: 856190-47-1,Sulfoaildenafil,CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CC(NC(C4)C)C)OCC)C,"InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+",SCLUKEPFXXPARW-GASCZTMLSA-N,C23H32N6O3S2,504.1977,-,-,Compound_3507,Spectra_3507
3508,253178460,CAS_RN: 253178-46-0,Isosildenafil,CCCC1=C2C(=NN1C)C(=O)N=C(N2)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC,"InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(25-27(17)4)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)",AEHJOHLAUWUPQW-UHFFFAOYSA-N,C22H30N6O4S,474.2049,-,-,Compound_3508,Spectra_3508
3509,398507556,CAS_RN: 398507-55-6,Lodenafil carbonate,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCOC(=O)OCCN5CCN(CC5)S(=O)(=O)C6=CC(=C(C=C6)OCC)C7=NC(=O)C8=C(N7)C(=NN8C)CCC)OCC)C,"InChI=1S/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61)",MVYUCRDXZXLFSB-UHFFFAOYSA-N,C47H62N12O11S2,1034.4102,-,-,Compound_3509,Spectra_3509
3510,862189955,CAS_RN: 862189-95-5,Mirodenafil,CCCC1=CN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC,"InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)",MIJFNYMSCFYZNY-UHFFFAOYSA-N,C26H37N5O5S,531.2515,-,-,Compound_3510,Spectra_3510
3511,139755876,CAS_RN: 139755-87-6,Propoxyphenyl homohydroxysildenafil,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)C,"InChI=1S/C24H34N6O5S/c1-4-6-19-21-22(28(3)27-19)24(32)26-23(25-21)18-16-17(7-8-20(18)35-15-5-2)36(33,34)30-11-9-29(10-12-30)13-14-31/h7-8,16,31H,4-6,9-15H2,1-3H3,(H,25,26,32)",DDQVAJSWFPJSGC-UHFFFAOYSA-N,C24H34N6O5S,518.2311,-,-,Compound_3511,Spectra_3511
3512,479073875,CAS_RN: 479073-87-5,Propoxyphenyl thiosildenafil,CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCCC)C,"InChI=1S/C23H32N6O3S2/c1-5-7-18-20-21(28(4)26-18)23(33)25-22(24-20)17-15-16(8-9-19(17)32-14-6-2)34(30,31)29-12-10-27(3)11-13-29/h8-9,15H,5-7,10-14H2,1-4H3,(H,24,25,33)",FKEJNNYWAHHVDX-UHFFFAOYSA-N,C23H32N6O3S2,504.1977,DTXSID30197654,DTXSID30197654,Compound_3512,Spectra_3512
3513,1094598750,CAS_RN: 1094598-75-0,Sildenafil N-oxide,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N3CCN(=O)(C)CC3)n2)n(C)n1,"InChI=1S/C22H30N6O5S/c1-5-7-17-19-20(26(3)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)33-6-2)34(31,32)27-10-12-28(4,30)13-11-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)",JQGFLCMKCZPSEC-UHFFFAOYSA-N,C22H30N6O5S,490.1998,-,-,Compound_3513,Spectra_3513
3514,171596295,CAS_RN: 171596-29-5,Tadalafil,CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36,"InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1",WOXKDUGGOYFFRN-IIBYNOLFSA-N,C22H19N3O4,389.1376,-,-,Compound_3514,Spectra_3514
3515,NULL,CAS_RN: NULL,"N1-(2-Hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-4-(trifluoromethyl)benzamide",C1=CC=C2C(=C1)C(=O)C(C2=O)(NC(=O)C3=CC=C(C=C3)C(F)(F)F)O,"InChI=1S/C17H10F3NO4/c18-17(19,20)10-7-5-9(6-8-10)15(24)21-16(25)13(22)11-3-1-2-4-12(11)14(16)23/h1-8,25H,(H,21,24)",MCLXGPFUHLXFEK-UHFFFAOYSA-N,C17H10F3NO4,349.0562,-,-,Compound_3515,Spectra_3515
3516,NULL,CAS_RN: NULL,"1-(4-Chloroanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile",C1=CC=C(C=C1)C2=C(C3=NC4=CC=CC=C4N3C(=C2)NC5=CC=C(C=C5)Cl)C#N,"InChI=1S/C24H15ClN4/c25-17-10-12-18(13-11-17)27-23-14-19(16-6-2-1-3-7-16)20(15-26)24-28-21-8-4-5-9-22(21)29(23)24/h1-14,27H",MXXQURDFCZJTSX-UHFFFAOYSA-N,C24H15ClN4,394.0985,DTXSID40237979,DTXSID40237979,Compound_3516,Spectra_3516
3517,1519364,CAS_RN: 1519-36-4,"1,4-Dimethylanthraquinone",CC1=C2C(=C(C=C1)C)C(=O)C3=CC=CC=C3C2=O,"InChI=1S/C16H12O2/c1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h3-8H,1-2H3",DVFAVJDEPNXAME-UHFFFAOYSA-N,C16H12O2,236.0837,-,-,Compound_3517,Spectra_3517
3518,NULL,CAS_RN: NULL,"N-(2-Chlorobenzoyl)-N'-(1,1-dioxo-1H-1λ6-benzo[b]thiophen-6-yl)urea",C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC3=C(C=C2)C=CS3(=O)=O)Cl,"InChI=1S/C16H11ClN2O4S/c17-13-4-2-1-3-12(13)15(20)19-16(21)18-11-6-5-10-7-8-24(22,23)14(10)9-11/h1-9H,(H2,18,19,20,21)",GKADZDQTJJUSFA-UHFFFAOYSA-N,C16H11ClN2O4S,362.0128,-,-,Compound_3518,Spectra_3518
3519,306937166,CAS_RN: 306937-16-6,"5-[3-(tert-Butyl)-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-1,3,4-oxadiazole-2-thiol",CC1=CC(=CC=C1)CN2C(=CC(=N2)C(C)(C)C)C3=NNC(=S)O3,"InChI=1S/C17H20N4OS/c1-11-6-5-7-12(8-11)10-21-13(15-18-19-16(23)22-15)9-14(20-21)17(2,3)4/h5-9H,10H2,1-4H3,(H,19,23)",UEICSZSCEGYIDR-UHFFFAOYSA-N,C17H20N4OS,328.1358,DTXSID10415782,DTXSID10415782,Compound_3519,Spectra_3519
3520,NULL,CAS_RN: NULL,"3-(2,3-Dihydro-1H-indol-1-yl)-2-{[5-(trifluoromethyl)-2-pyridyl]sulfonyl}acrylonitrile",C1CN(C2=CC=CC=C21)C=C(C#N)S(=O)(=O)C3=NC=C(C=C3)C(F)(F)F,"InChI=1S/C17H12F3N3O2S/c18-17(19,20)13-5-6-16(22-10-13)26(24,25)14(9-21)11-23-8-7-12-3-1-2-4-15(12)23/h1-6,10-11H,7-8H2/b14-11+",KCQYCOYDAIPGOZ-SDNWHVSQSA-N,C17H12F3N3O2S,379.0602,DTXSID4026000,DTXSID4026000,Compound_3520,Spectra_3520
3521,NULL,CAS_RN: NULL,4-[5-(Trifluoromethyl)-1H-pyrazol-3-yl]pyridine,C1=CN=CC=C1C2=NNC(=C2)C(F)(F)F,"InChI=1S/C9H6F3N3/c10-9(11,12)8-5-7(14-15-8)6-1-3-13-4-2-6/h1-5H,(H,14,15)",NBMPNCPZAYFDRU-UHFFFAOYSA-N,C9H6F3N3,213.0514,DTXSID30231502,DTXSID30231502,Compound_3521,Spectra_3521
3522,NULL,CAS_RN: NULL,3-Fluoro-N'-hydroxy-4-methylbenzenecarboximidamide,CC1=C(C=C(C=C1)C(=NO)N)F,"InChI=1S/C8H9FN2O/c1-5-2-3-6(4-7(5)9)8(10)11-12/h2-4,12H,1H3,(H2,10,11)",RCNTZYAQXVFCBQ-UHFFFAOYSA-N,C8H9FN2O,168.0699,-,-,Compound_3522,Spectra_3522
3523,NULL,CAS_RN: NULL,N-2-(2-{2-[(4-Methylphenyl)sulfonyl]hydrazino}-2-oxoethyl)-4-methylthiophene-2-carboxamide,CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)CNC(=O)C2=CC(=CS2)C,"InChI=1S/C15H17N3O4S2/c1-10-3-5-12(6-4-10)24(21,22)18-17-14(19)8-16-15(20)13-7-11(2)9-23-13/h3-7,9,18H,8H2,1-2H3,(H,16,20)(H,17,19)",XNAQOXNEMAXNDQ-UHFFFAOYSA-N,C15H17N3O4S2,367.0660,DTXSID10874774,DTXSID10874774,Compound_3523,Spectra_3523
3524,NULL,CAS_RN: NULL,"2,3-Dimethoxybenzaldehyde 1-(3-nitro-2-pyridyl)hydrazone",COC1=CC=CC(=C1OC)C=NNC2=C(C=CC=N2)[N+](=O)[O-],"InChI=1S/C14H14N4O4/c1-21-12-7-3-5-10(13(12)22-2)9-16-17-14-11(18(19)20)6-4-8-15-14/h3-9H,1-2H3,(H,15,17)/b16-9+",GRCYQIMUVPKNDJ-CXUHLZMHSA-N,C14H14N4O4,302.1015,DTXSID7021281,DTXSID7021281,Compound_3524,Spectra_3524
3525,NULL,CAS_RN: NULL,"2-(Methylsulfonyl)-3-(6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)acrylonitrile",CS(=O)(=O)C(=CC1=C(N=C2N1CCS2)C3=CC=CC=C3)C#N,"InChI=1S/C15H13N3O2S2/c1-22(19,20)12(10-16)9-13-14(11-5-3-2-4-6-11)17-15-18(13)7-8-21-15/h2-6,9H,7-8H2,1H3",DXMQSSGIOIKBCC-UHFFFAOYSA-N,C15H13N3O2S2,331.0449,DTXSID3023716,DTXSID3023716,Compound_3525,Spectra_3525
3526,NULL,CAS_RN: NULL,"Ethyl 4-(acetylamino)-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate",CCOC(=O)C1=C(N(C(=S)S1)C2=CC=CC=C2)NC(=O)C,"InChI=1S/C14H14N2O3S2/c1-3-19-13(18)11-12(15-9(2)17)16(14(20)21-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,15,17)",NFYVPDIMLJWDQL-UHFFFAOYSA-N,C14H14N2O3S2,322.0446,DTXSID8022450,DTXSID8022450,Compound_3526,Spectra_3526
3527,NULL,CAS_RN: NULL,1-[5-Nitro-2-(1-pyrrolidinyl)benzyl]-1H-imidazole,C1CCN(C1)c1ccc(cc1Cn1ccnc1)N(=O)=O,"InChI=1S/C14H16N4O2/c19-18(20)13-3-4-14(17-6-1-2-7-17)12(9-13)10-16-8-5-15-11-16/h3-5,8-9,11H,1-2,6-7,10H2",DYCNPDHQBILIME-UHFFFAOYSA-N,C14H16N4O2,272.1273,-,-,Compound_3527,Spectra_3527
3528,102829,CAS_RN: 102-82-9,Tributylamine,CCCCN(CCCC)CCCC,"InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",IMFACGCPASFAPR-UHFFFAOYSA-N,C12H27N,185.2143,-,-,Compound_3528,Spectra_3528
3529,814299,CAS_RN: 814-29-9,Tributylphosphine oxide,CCCCP(=O)(CCCC)CCCC,"InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3",MNZAKDODWSQONA-UHFFFAOYSA-N,C12H27OP,218.1800,DTXSID8045985,DTXSID8045985,Compound_3529,Spectra_3529
3530,16732573,CAS_RN: 16732-57-3,Ethyl 5-nitro-1H-indole-2-carboxylate,CCOC(=O)c1cc2cc(ccc2[nH]1)N(=O)=O,"InChI=1S/C11H10N2O4/c1-2-17-11(14)10-6-7-5-8(13(15)16)3-4-9(7)12-10/h3-6,12H,2H2,1H3",DVFJMQCNICEPAI-UHFFFAOYSA-N,C11H10N2O4,234.0641,-,-,Compound_3530,Spectra_3530
3531,NULL,CAS_RN: NULL,"5-(2,6-Dichlorobenzyl)-1,2,4-oxadiazol-3-amine",C1=CC(=C(C(=C1)Cl)CC2=NC(=NO2)N)Cl,"InChI=1S/C9H7Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8-13-9(12)14-15-8/h1-3H,4H2,(H2,12,14)",DXAYHBRZHFYCBA-UHFFFAOYSA-N,C9H7Cl2N3O,242.9966,-,-,Compound_3531,Spectra_3531
3532,NULL,CAS_RN: NULL,"Ethyl 2-cyano-2-[4-(hydroxymethyl)-5-phenyl-1,3-oxazolan-2-yliden]acetate",CCOC(=O)C(=C1NC(C(O1)C2=CC=CC=C2)CO)C#N,"InChI=1S/C15H16N2O4/c1-2-20-15(19)11(8-16)14-17-12(9-18)13(21-14)10-6-4-3-5-7-10/h3-7,12-13,17-18H,2,9H2,1H3/b14-11+",WCNYFSOZVZDMGZ-SDNWHVSQSA-N,C15H16N2O4,288.1110,-,-,Compound_3532,Spectra_3532
3533,NULL,CAS_RN: NULL,Ethyl 2-{[2-cyano-3-(4-hydroxyphenyl)acryloyl]amino}-4-methylthiophene-3-carboxylate,CCOC(=O)C1=C(SC=C1C)NC(=O)C(=CC2=CC=C(C=C2)O)C#N,"InChI=1S/C18H16N2O4S/c1-3-24-18(23)15-11(2)10-25-17(15)20-16(22)13(9-19)8-12-4-6-14(21)7-5-12/h4-8,10,21H,3H2,1-2H3,(H,20,22)/b13-8+",LVZMHCWZRSCWJB-MDWZMJQESA-N,C18H16N2O4S,356.0831,DTXSID3041033,DTXSID3041033,Compound_3533,Spectra_3533
3534,NULL,CAS_RN: NULL,"[6,7-Dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl](4-methyl-1,2,3-thiadiazol-5-yl)methanone",CC1C2=CC(=C(C=C2CCN1C(=O)C3=C(N=NS3)C)OC)OC,"InChI=1S/C16H19N3O3S/c1-9-15(23-18-17-9)16(20)19-6-5-11-7-13(21-3)14(22-4)8-12(11)10(19)2/h7-8,10H,5-6H2,1-4H3",RCCPRWNFLDLOOB-UHFFFAOYSA-N,C16H19N3O3S,333.1147,DTXSID8045224,DTXSID8045224,Compound_3534,Spectra_3534
3535,NULL,CAS_RN: NULL,"Ethyl 1-{[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]carbonyl}-3-piperidinecarboxylate",CCOC(=O)C1CCCN(C1)C(=O)C2=CSC(=N2)C3=CC4=C(C=C3)OCC4,"InChI=1S/C20H22N2O4S/c1-2-25-20(24)15-4-3-8-22(11-15)19(23)16-12-27-18(21-16)14-5-6-17-13(10-14)7-9-26-17/h5-6,10,12,15H,2-4,7-9,11H2,1H3",PGGICYAIOOLWRL-UHFFFAOYSA-N,C20H22N2O4S,386.1300,-,-,Compound_3535,Spectra_3535
3536,NULL,CAS_RN: NULL,Methyl 3-[2-(dicyanomethylidene)hydrazino]-4-[(2-furylmethyl)sulfonyl]thiophene-2-carboxylate,COC(=O)C1=C(C(=CS1)S(=O)(=O)CC2=CC=CO2)NN=C(C#N)C#N,"InChI=1S/C14H10N4O5S2/c1-22-14(19)13-12(18-17-9(5-15)6-16)11(7-24-13)25(20,21)8-10-3-2-4-23-10/h2-4,7,18H,8H2,1H3",USQBJATWPAKLLP-UHFFFAOYSA-N,C14H10N4O5S2,378.0093,-,-,Compound_3536,Spectra_3536
3537,NULL,CAS_RN: NULL,Trifloxystrobin,CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,"InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18-",ONCZDRURRATYFI-QTCHDTBASA-N,C20H19F3N2O4,408.1297,DTXSID00432069,DTXSID00432069,Compound_3537,Spectra_3537
3538,64628440,CAS_RN: 64628-44-0,Triflumuron,C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)Cl,"InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)",XAIPTRIXGHTTNT-UHFFFAOYSA-N,C15H10ClF3N2O3,358.0332,DTXSID30436111,DTXSID30436111,Compound_3538,Spectra_3538
3539,126535157,CAS_RN: 126535-15-7,Triflusulfuron-methyl,CC1=CC=CC(=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C)C(=O)OC,"InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)",IMEVJVISCHQJRM-UHFFFAOYSA-N,C17H19F3N6O6S,492.1039,-,-,Compound_3539,Spectra_3539
3540,14171701,CAS_RN: 14171-70-1,Trimipramine N-oxide,CC(CN1c2ccccc2CCc2ccccc12)CN(=O)(C)C,"InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3",UNOPAPJVNIQNJP-UHFFFAOYSA-N,C20H26N2O,310.2045,-,-,Compound_3540,Spectra_3540
3541,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,2-dimethyl-1H-imidazole-4-sulfonamide",CC1=NC(=CN1C)S(=O)(=O)NC2=CC3=C(C=C2)OCCO3,"InChI=1S/C13H15N3O4S/c1-9-14-13(8-16(9)2)21(17,18)15-10-3-4-11-12(7-10)20-6-5-19-11/h3-4,7-8,15H,5-6H2,1-2H3",WJHQJVWYQRZRCX-UHFFFAOYSA-N,C13H15N3O4S,309.0783,-,-,Compound_3541,Spectra_3541
3542,NULL,CAS_RN: NULL,"3-(4-Methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydroisoxazole",COc1ccc(cc1)C1=NOC(C1)COc1ccc(cc1)N(=O)=O,"InChI=1S/C17H16N2O5/c1-22-14-6-2-12(3-7-14)17-10-16(24-18-17)11-23-15-8-4-13(5-9-15)19(20)21/h2-9,16H,10-11H2,1H3",YVQXLBJIPYSRSE-UHFFFAOYSA-N,C17H16N2O5,328.1059,-,-,Compound_3542,Spectra_3542
3543,NULL,CAS_RN: NULL,Trospium,C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O,"InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1",OYYDSUSKLWTMMQ-UHFFFAOYSA-N,C25H30NO3,392.2226,-,-,Compound_3543,Spectra_3543
3544,NULL,CAS_RN: NULL,N-(5-Methylisoxazol-3-yl)-3-(2-thienyl)-2-(3-thienyl)acrylamide,CC1=CC(=NO1)NC(=O)C(=CC2=CC=CS2)C3=CSC=C3,"InChI=1S/C15H12N2O2S2/c1-10-7-14(17-19-10)16-15(18)13(11-4-6-20-9-11)8-12-3-2-5-21-12/h2-9H,1H3,(H,16,17,18)/b13-8+",MNOSJKOEISMCKJ-MDWZMJQESA-N,C15H12N2O2S2,316.0340,DTXSID20234860,DTXSID20234860,Compound_3544,Spectra_3544
3545,NULL,CAS_RN: NULL,"2-Methyl-N-(3-morpholinopropyl)-1,5-diphenyl-1H-pyrrole-3-carboxamide",CC1=C(C=C(N1C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NCCCN4CCOCC4,"InChI=1S/C25H29N3O2/c1-20-23(25(29)26-13-8-14-27-15-17-30-18-16-27)19-24(21-9-4-2-5-10-21)28(20)22-11-6-3-7-12-22/h2-7,9-12,19H,8,13-18H2,1H3,(H,26,29)",WZKJDYARRIQNLG-UHFFFAOYSA-N,C25H29N3O2,403.2260,DTXSID70476531,DTXSID70476531,Compound_3545,Spectra_3545
3546,175865608,CAS_RN: 175865-60-8,Valganciclovir,CC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N)N,"InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1",WPVFJKSGQUFQAP-GKAPJAKFSA-N,C14H22N6O5,354.1652,DTXSID70192906,DTXSID70192906,Compound_3546,Spectra_3546
3547,NULL,CAS_RN: NULL,Valsartan metabolite,C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)C3=NNN=N3,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,C14H10N4O2,266.0804,DTXSID50881265,DTXSID50881265,Compound_3547,Spectra_3547
3548,NULL,CAS_RN: NULL,2-Methyl-4-phenyl-5-pyrimidinecarboxylic acid,CC1=NC=C(C(=N1)C2=CC=CC=C2)C(=O)O,"InChI=1S/C12H10N2O2/c1-8-13-7-10(12(15)16)11(14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16)",XKJAQESOTNACHT-UHFFFAOYSA-N,C12H10N2O2,214.0742,-,-,Compound_3548,Spectra_3548
3549,NULL,CAS_RN: NULL,"3-Methoxy-1-({5-[(2-oxo-2-phenylethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)-1,2-dihydropyridin-2-one",COC1=CC=CN(C1=O)CC2=NN=C(O2)SCC(=O)C3=CC=CC=C3,"InChI=1S/C17H15N3O4S/c1-23-14-8-5-9-20(16(14)22)10-15-18-19-17(24-15)25-11-13(21)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3",NZBJLKAEDDXIOL-UHFFFAOYSA-N,C17H15N3O4S,357.0783,-,-,Compound_3549,Spectra_3549
3550,249296444,CAS_RN: 249296-44-4,Varenicline,C1C2CNCC1C3=CC4=NC=CN=C4C=C23,"InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2",JQSHBVHOMNKWFT-UHFFFAOYSA-N,C13H13N3,211.1109,DTXSID20148938,DTXSID20148938,Compound_3550,Spectra_3550
3551,NULL,CAS_RN: NULL,"1-(1,3,3-Trimethyl-2,3-dihydro-1H-indol-2-yliden)acetone",CC(=O)C=C1C(C2=CC=CC=C2N1C)(C)C,"InChI=1S/C14H17NO/c1-10(16)9-13-14(2,3)11-7-5-6-8-12(11)15(13)4/h5-9H,1-4H3/b13-9+",OASCYHRIQHKJKX-UKTHLTGXSA-N,C14H17NO,215.1310,DTXSID9046786,DTXSID9046786,Compound_3551,Spectra_3551
3552,1094598374,CAS_RN: 1094598-37-4,Venlafaxine N-Oxide,CN(=O)(C)CC(c1ccc(cc1)OC)C1(CCCCC1)O,"InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",LASJEFFANGIOGZ-UHFFFAOYSA-N,C17H27NO3,293.1991,-,-,Compound_3552,Spectra_3552
3553,NULL,CAS_RN: NULL,"5-Styryl-2H-1,2,3,4-tetraazole",C1=CC=C(C=C1)C=CC2=NNN=N2,"InChI=1S/C9H8N4/c1-2-4-8(5-3-1)6-7-9-10-12-13-11-9/h1-7H,(H,10,11,12,13)/b7-6+",UHYGCMNTYAEAHI-VOTSOKGWSA-N,C9H8N4,172.0749,-,-,Compound_3553,Spectra_3553
3554,60643869,CAS_RN: 60643-86-9,Vigabatrin,C=CC(CCC(=O)O)N,"InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)",PJDFLNIOAUIZSL-UHFFFAOYSA-N,C6H11NO2,129.0790,DTXSID9061750,DTXSID9061750,Compound_3554,Spectra_3554
3555,NULL,CAS_RN: NULL,Diphenyl 2-fluoroisophthalate,C1=CC=C(C=C1)OC(=O)C2=C(C(=CC=C2)C(=O)OC3=CC=CC=C3)F,InChI=1S/C20H13FO4/c21-18-16(19(22)24-14-8-3-1-4-9-14)12-7-13-17(18)20(23)25-15-10-5-2-6-11-15/h1-13H,WVTIWLYDIVQAJU-UHFFFAOYSA-N,C20H13FO4,336.0798,-,-,Compound_3555,Spectra_3555
3556,NULL,CAS_RN: NULL,"N4-(3-Methyl-4-nitroisoxazol-5-yl)-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide",Cc1c(c(N=C(c2c(C)onc2c2c(cccc2Cl)Cl)O)on1)N(=O)=O,"InChI=1S/C15H10Cl2N4O5/c1-6-13(21(23)24)15(26-19-6)18-14(22)10-7(2)25-20-12(10)11-8(16)4-3-5-9(11)17/h3-5H,1-2H3,(H,18,22)",PDFUGQXQJQWLBI-UHFFFAOYSA-N,C15H10Cl2N4O5,396.0028,-,-,Compound_3556,Spectra_3556
3557,274901165,CAS_RN: 274901-16-5,Vildagliptin,C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N,"InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1",SYOKIDBDQMKNDQ-XWTIBIIYSA-N,C17H25N3O2,303.1947,DTXSID50372643,DTXSID50372643,Compound_3557,Spectra_3557
3558,NULL,CAS_RN: NULL,"(4-Benzhydrylpiperazino)(5-phenyl-1,3,4-oxadiazol-2-yl)methanone",C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=NN=C(O4)C5=CC=CC=C5,"InChI=1S/C26H24N4O2/c31-26(25-28-27-24(32-25)22-14-8-3-9-15-22)30-18-16-29(17-19-30)23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,23H,16-19H2",LKYCGZFZXHQEQN-UHFFFAOYSA-N,C26H24N4O2,424.1899,-,-,Compound_3558,Spectra_3558
3559,50471448,CAS_RN: 50471-44-8,Vinclozolin,CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C,"InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3",FSCWZHGZWWDELK-UHFFFAOYSA-N,C12H9Cl2NO3,284.9959,-,-,Compound_3559,Spectra_3559
3560,NULL,CAS_RN: NULL,"N'1,N'3-Bis[(2,2-dimethylpropanoyl)oxy]-5-methylbenzene-1,3-dicarboximidamide",CC1=CC(=CC(=C1)C(=NOC(=O)C(C)(C)C)N)C(=NOC(=O)C(C)(C)C)N,"InChI=1S/C19H28N4O4/c1-11-8-12(14(20)22-26-16(24)18(2,3)4)10-13(9-11)15(21)23-27-17(25)19(5,6)7/h8-10H,1-7H3,(H2,20,22)(H2,21,23)",OBPRSMASZKCBNO-UHFFFAOYSA-N,C19H28N4O4,376.2111,-,-,Compound_3560,Spectra_3560
3561,NULL,CAS_RN: NULL,"1-(4-Chlorophenyl)ethan-1-one 1-(1-benzyl-4,5-dihydro-1H-imidazol-2-yl)hydrazone",CC(=NNC1=NCCN1CC2=CC=CC=C2)C3=CC=C(C=C3)Cl,"InChI=1S/C18H19ClN4/c1-14(16-7-9-17(19)10-8-16)21-22-18-20-11-12-23(18)13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22)/b21-14+",FJHSNOAMKSXMJR-KGENOOAVSA-N,C18H19ClN4,326.1298,-,-,Compound_3561,Spectra_3561
3562,NULL,CAS_RN: NULL,"2-[(2-Methylimidazo[1,2-a]pyridin-3-yl)carbonyl]hydrazine-1-carboxamide",CC1=C(N2C=CC=CC2=N1)C(=O)NNC(=O)N,"InChI=1S/C10H11N5O2/c1-6-8(9(16)13-14-10(11)17)15-5-3-2-4-7(15)12-6/h2-5H,1H3,(H,13,16)(H3,11,14,17)",SPVQNLFVSSZEAN-UHFFFAOYSA-N,C10H11N5O2,233.0913,-,-,Compound_3562,Spectra_3562
3563,30516871,CAS_RN: 30516-87-1,Zidovudine,Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)N=[N+]=[N-])c(=O)nc1O,"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1",HBOMLICNUCNMMY-XLPZGREQSA-N,C10H13N5O4,267.0968,-,-,Compound_3563,Spectra_3563
3564,68291974,CAS_RN: 68291-97-4,Zonisamide,C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N,"InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)",UBQNRHZMVUUOMG-UHFFFAOYSA-N,C8H8N2O3S,212.0256,-,-,Compound_3564,Spectra_3564
3565,NULL,CAS_RN: NULL,"2-(1-Adamantyl)-6-{[(5-hydroxy-4-pentyl-4H-1,2,4-triazol-3-yl)thio]methyl}pyrimidin-4-ol",CCCCCN1C(=O)NN=C1SCC2=CC(=O)N=C(N2)C34CC5CC(C3)CC(C5)C4,"InChI=1S/C22H31N5O2S/c1-2-3-4-5-27-20(29)25-26-21(27)30-13-17-9-18(28)24-19(23-17)22-10-14-6-15(11-22)8-16(7-14)12-22/h9,14-16H,2-8,10-13H2,1H3,(H,25,29)(H,23,24,28)",IPHANCVCORUICU-UHFFFAOYSA-N,C22H31N5O2S,429.2198,-,-,Compound_3565,Spectra_3565
3566,NULL,CAS_RN: NULL,4-(Phenylsulfonyl)-N-(4-piperidinophenyl)-2-thiophenesulfonamide,C1CCN(CC1)C2=CC=C(C=C2)NS(=O)(=O)C3=CC(=CS3)S(=O)(=O)C4=CC=CC=C4,"InChI=1S/C21H22N2O4S3/c24-29(25,19-7-3-1-4-8-19)20-15-21(28-16-20)30(26,27)22-17-9-11-18(12-10-17)23-13-5-2-6-14-23/h1,3-4,7-12,15-16,22H,2,5-6,13-14H2",HEMDMEPZHINLCP-UHFFFAOYSA-N,C21H22N2O4S3,462.0742,DTXSID4026183,DTXSID4026183,Compound_3566,Spectra_3566
3567,NULL,CAS_RN: NULL,"2,6-Difluoro-N-[2-({[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}thio)phenyl]benzamide",C1=CC=C(C(=C1)NC(=O)C2=C(C=CC=C2F)F)SCC3=NOC(=N3)C4=CC=CS4,"InChI=1S/C20H13F2N3O2S2/c21-12-5-3-6-13(22)18(12)19(26)23-14-7-1-2-8-15(14)29-11-17-24-20(27-25-17)16-9-4-10-28-16/h1-10H,11H2,(H,23,26)",YTRMRQLWOWNKEH-UHFFFAOYSA-N,C20H13F2N3O2S2,429.0417,DTXSID2061149,DTXSID2061149,Compound_3567,Spectra_3567
3568,NULL,CAS_RN: NULL,"1-(3,5-Difluoro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one",CN(C)C=CC(=O)C1=CC(=CC(=C1O)F)F,"InChI=1S/C11H11F2NO2/c1-14(2)4-3-10(15)8-5-7(12)6-9(13)11(8)16/h3-6,16H,1-2H3/b4-3+",QFRUJIKZHSPJTR-ONEGZZNKSA-N,C11H11F2NO2,227.0758,DTXSID80299657,DTXSID80299657,Compound_3568,Spectra_3568
3569,NULL,CAS_RN: NULL,"Dimethyl 4-methyl-5-phenyl-1H-pyrrole-2,3-dicarboxylate",CC1=C(NC(=C1C(=O)OC)C(=O)OC)C2=CC=CC=C2,"InChI=1S/C15H15NO4/c1-9-11(14(17)19-2)13(15(18)20-3)16-12(9)10-7-5-4-6-8-10/h4-8,16H,1-3H3",BZCPKPBIHMGDDM-UHFFFAOYSA-N,C15H15NO4,273.1001,DTXSID60221158,DTXSID60221158,Compound_3569,Spectra_3569
3570,189278124,CAS_RN: 189278-12-4,Proquinazid,CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC,"InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3",FLVBXVXXXMLMOX-UHFFFAOYSA-N,C14H17IN2O2,372.0335,-,-,Compound_3570,Spectra_3570
3571,NULL,CAS_RN: NULL,"N-[4-(3-Chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-N'-(5-methyl-3-phenyl-4-isoxazolyl)urea",CC1=C(C=C(C=C1)C2=C(SC(=N2)NC(=O)NC3=C(ON=C3C4=CC=CC=C4)C)C)Cl,"InChI=1S/C22H19ClN4O2S/c1-12-9-10-16(11-17(12)23)19-14(3)30-22(25-19)26-21(28)24-18-13(2)29-27-20(18)15-7-5-4-6-8-15/h4-11H,1-3H3,(H2,24,25,26,28)",GFJCUCGVPJRPEX-UHFFFAOYSA-N,C22H19ClN4O2S,438.0917,-,-,Compound_3571,Spectra_3571
3572,NULL,CAS_RN: NULL,N1-{4-[(4-Chlorophenyl)sulfonyl]-3-thienyl}-2-methylpropanamide,CC(C)C(=O)NC1=CSC=C1S(=O)(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C14H14ClNO3S2/c1-9(2)14(17)16-12-7-20-8-13(12)21(18,19)11-5-3-10(15)4-6-11/h3-9H,1-2H3,(H,16,17)",ITMXLUCSANYJSL-UHFFFAOYSA-N,C14H14ClNO3S2,343.0104,-,-,Compound_3572,Spectra_3572
3573,NULL,CAS_RN: NULL,N-Butyl-N'-(2-phenoxyphenyl)urea,CCCCNC(=O)NC1=CC=CC=C1OC2=CC=CC=C2,"InChI=1S/C17H20N2O2/c1-2-3-13-18-17(20)19-15-11-7-8-12-16(15)21-14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3,(H2,18,19,20)",BLJLVIBUXXHCGH-UHFFFAOYSA-N,C17H20N2O2,284.1525,-,-,Compound_3573,Spectra_3573
3574,845266184,CAS_RN: 845266-18-4,Methyl 3-amino-4-[(4-chlorophenyl)sulfonyl]-5-(methylthio)thiophene-2-carboxylate,COC(=O)C1=C(C(=C(S1)SC)S(=O)(=O)C2=CC=C(C=C2)Cl)N,"InChI=1S/C13H12ClNO4S3/c1-19-12(16)10-9(15)11(13(20-2)21-10)22(17,18)8-5-3-7(14)4-6-8/h3-6H,15H2,1-2H3",UFELMQAESMNOAN-UHFFFAOYSA-N,C13H12ClNO4S3,376.9617,-,-,Compound_3574,Spectra_3574
3575,NULL,CAS_RN: NULL,N-Methyl-N-{4-[2-(1-methylquinolinium-2-yl)vinyl]phenyl}methanamine,C[N+]1=C(C=CC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)C,"InChI=1S/C20H21N2/c1-21(2)18-12-8-16(9-13-18)10-14-19-15-11-17-6-4-5-7-20(17)22(19)3/h4-15H,1-3H3/q+1",NEOWNATTXBQULQ-UHFFFAOYSA-N,C20H21N2,289.1705,-,-,Compound_3575,Spectra_3575
3576,NULL,CAS_RN: NULL,"7-[2-Hydroxy-3-(4-methylpiperazino)propyl]-1,3-dimethyl-8-morpholino-2,3,6,7-tetrahydro-1H-purine-2,6-dione",CN1CCN(CC1)CC(CN2C3=C(N=C2N4CCOCC4)N(C(=O)N(C3=O)C)C)O,"InChI=1S/C19H31N7O4/c1-21-4-6-24(7-5-21)12-14(27)13-26-15-16(22(2)19(29)23(3)17(15)28)20-18(26)25-8-10-30-11-9-25/h14,27H,4-13H2,1-3H3",URYAEERAXKEFMR-UHFFFAOYSA-N,C19H31N7O4,421.2438,DTXSID5034355,DTXSID5034355,Compound_3576,Spectra_3576
3577,NULL,CAS_RN: NULL,N2-(2-Benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide,C1CC(N(C1)CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)C4=CC=CC=C4,"InChI=1S/C25H24N2O2/c28-24(20-12-5-2-6-13-20)21-14-7-8-15-22(21)26-25(29)23-16-9-17-27(23)18-19-10-3-1-4-11-19/h1-8,10-15,23H,9,16-18H2,(H,26,29)",IPSABLMEYFYEHS-UHFFFAOYSA-N,C25H24N2O2,384.1838,DTXSID2032502,DTXSID2032502,Compound_3577,Spectra_3577
3578,NULL,CAS_RN: NULL,"1-(2,3-Dihydro-1-benzofuran-5-ylsulfonyl)-1,2,3,4-tetrahydroquinoline",C1CC2=CC=CC=C2N(C1)S(=O)(=O)C3=CC4=C(C=C3)OCC4,"InChI=1S/C17H17NO3S/c19-22(20,15-7-8-17-14(12-15)9-11-21-17)18-10-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-8,12H,3,5,9-11H2",NJBGXNQIAXXITR-UHFFFAOYSA-N,C17H17NO3S,315.0929,-,-,Compound_3578,Spectra_3578
3579,NULL,CAS_RN: NULL,"N-(3-{3-[(2,1,3-Benzoxadiazol-4-ylsulfonyl)amino]propoxy}phenyl)acetamide",CC(=O)NC1=CC(=CC=C1)OCCCNS(=O)(=O)C2=CC=CC3=NON=C32,"InChI=1S/C17H18N4O5S/c1-12(22)19-13-5-2-6-14(11-13)25-10-4-9-18-27(23,24)16-8-3-7-15-17(16)21-26-20-15/h2-3,5-8,11,18H,4,9-10H2,1H3,(H,19,22)",SCIIJXKEGMYAME-UHFFFAOYSA-N,C17H18N4O5S,390.0998,-,-,Compound_3579,Spectra_3579
3580,NULL,CAS_RN: NULL,2-(Benzylthio)-N-{2-[(2-furylmethyl)thio]ethyl}acetamide,C1=CC=C(C=C1)CSCC(=O)NCCSCC2=CC=CO2,"InChI=1S/C16H19NO2S2/c18-16(13-21-11-14-5-2-1-3-6-14)17-8-10-20-12-15-7-4-9-19-15/h1-7,9H,8,10-13H2,(H,17,18)",FCADIUZSTBRXHF-UHFFFAOYSA-N,C16H19NO2S2,321.0857,-,-,Compound_3580,Spectra_3580
3581,NULL,CAS_RN: NULL,"N1-[3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl]-6-fluoro-2-methyl-1,2,3,4-tetrahydro-1-quinolinecarboxamide",CC1CCC2=C(N1C(=O)NC3=C(ON=C3C4=CC=CC=C4Cl)C)C=CC(=C2)F,"InChI=1S/C21H19ClFN3O2/c1-12-7-8-14-11-15(23)9-10-18(14)26(12)21(27)24-19-13(2)28-25-20(19)16-5-3-4-6-17(16)22/h3-6,9-12H,7-8H2,1-2H3,(H,24,27)",QJCDNYRIAURCDA-UHFFFAOYSA-N,C21H19ClFN3O2,399.1150,-,-,Compound_3581,Spectra_3581
3582,NULL,CAS_RN: NULL,2-{[1-(2-Chlorophenyl)-1H-imidazol-2-yl]thio}-3-nitropyridine,c1ccc(c(c1)Cl)n1ccnc1Sc1c(cccn1)N(=O)=O,InChI=1S/C14H9ClN4O2S/c15-10-4-1-2-5-11(10)18-9-8-17-14(18)22-13-12(19(20)21)6-3-7-16-13/h1-9H,VMVIGJRECBFACH-UHFFFAOYSA-N,C14H9ClN4O2S,332.0135,-,-,Compound_3582,Spectra_3582
3583,NULL,CAS_RN: NULL,[1-(Phenylsulfonyl)-1H-indol-2-yl]methanol,C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C=C2CO,"InChI=1S/C15H13NO3S/c17-11-13-10-12-6-4-5-9-15(12)16(13)20(18,19)14-7-2-1-3-8-14/h1-10,17H,11H2",LRYLVFIUTJMZBY-UHFFFAOYSA-N,C15H13NO3S,287.0616,-,-,Compound_3583,Spectra_3583
3584,NULL,CAS_RN: NULL,"3-Methyl-4-[2-(4-morpholinophenyl)hydrazono]-1-phenyl-4,5-dihydro-1H-pyrazol-5-one",CC1=NN(C(=O)C1=NNC2=CC=C(C=C2)N3CCOCC3)C4=CC=CC=C4,"InChI=1S/C20H21N5O2/c1-15-19(20(26)25(23-15)18-5-3-2-4-6-18)22-21-16-7-9-17(10-8-16)24-11-13-27-14-12-24/h2-10,21H,11-14H2,1H3/b22-19-",URANDPYPPGWLHQ-QOCHGBHMSA-N,C20H21N5O2,363.1695,DTXSID8048288,DTXSID8048288,Compound_3584,Spectra_3584
3585,NULL,CAS_RN: NULL,"1,5-Ditetrahydro-1H-pyrrol-1-ylpentane-1,5-dione",C1CCN(C1)C(=O)CCCC(=O)N2CCCC2,InChI=1S/C13H22N2O2/c16-12(14-8-1-2-9-14)6-5-7-13(17)15-10-3-4-11-15/h1-11H2,KBJHHEFKAJHHGN-UHFFFAOYSA-N,C13H22N2O2,238.1681,DTXSID20881090,DTXSID20881090,Compound_3585,Spectra_3585
3586,NULL,CAS_RN: NULL,N-(1-Benzothiophen-3-yl)-N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea,CN1C(=CC(=N1)C2CC2)NC(=O)NC3=CSC4=CC=CC=C43,"InChI=1S/C16H16N4OS/c1-20-15(8-12(19-20)10-6-7-10)18-16(21)17-13-9-22-14-5-3-2-4-11(13)14/h2-5,8-10H,6-7H2,1H3,(H2,17,18,21)",IYLAYFSWQOFNKA-UHFFFAOYSA-N,C16H16N4OS,312.1045,DTXSID50380142,DTXSID50380142,Compound_3586,Spectra_3586
3587,NULL,CAS_RN: NULL,"1-(4-Chlorophenyl)-5-methyl-1H-1,2,3,4-tetraazole",CC1=NN=NN1C2=CC=C(C=C2)Cl,"InChI=1S/C8H7ClN4/c1-6-10-11-12-13(6)8-4-2-7(9)3-5-8/h2-5H,1H3",WNIKLJHZOJKJJQ-UHFFFAOYSA-N,C8H7ClN4,194.0359,-,-,Compound_3587,Spectra_3587
3588,NULL,CAS_RN: NULL,N3-(4-Methylbenzyl)pyridin-3-amine,CC1=CC=C(C=C1)CNC2=CN=CC=C2,"InChI=1S/C13H14N2/c1-11-4-6-12(7-5-11)9-15-13-3-2-8-14-10-13/h2-8,10,15H,9H2,1H3",QUNLZMPCBPGMLH-UHFFFAOYSA-N,C13H14N2,198.1157,-,-,Compound_3588,Spectra_3588
3589,32692196,CAS_RN: 32692-19-6,5-Nitroindoline,c1cc2c(CCN2)cc1N(=O)=O,"InChI=1S/C8H8N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-2,5,9H,3-4H2",WJQWYAJTPPYORB-UHFFFAOYSA-N,C8H8N2O2,164.0586,-,-,Compound_3589,Spectra_3589
3590,NULL,CAS_RN: NULL,"2-[2-(3,4-Dimethoxyphenyl)-1-methylethylidene]hydrazine-1-carboxamide",CC(=NNC(=O)N)CC1=CC(=C(C=C1)OC)OC,"InChI=1S/C12H17N3O3/c1-8(14-15-12(13)16)6-9-4-5-10(17-2)11(7-9)18-3/h4-5,7H,6H2,1-3H3,(H3,13,15,16)/b14-8+",NBVRXRKMSBTYQT-RIYZIHGNSA-N,C12H17N3O3,251.1270,-,-,Compound_3590,Spectra_3590
3591,NULL,CAS_RN: NULL,3-(tert-Butyl)-1-(4-fluorobenzyl)-N-(2-furylmethyl)-1H-pyrazole-5-carboxamide,CC(C)(C)C1=NN(C(=C1)C(=O)NCC2=CC=CO2)CC3=CC=C(C=C3)F,"InChI=1S/C20H22FN3O2/c1-20(2,3)18-11-17(19(25)22-12-16-5-4-10-26-16)24(23-18)13-14-6-8-15(21)9-7-14/h4-11H,12-13H2,1-3H3,(H,22,25)",NCCSZLUNEHTXMM-UHFFFAOYSA-N,C20H22FN3O2,355.1696,DTXSID20420988,DTXSID20420988,Compound_3591,Spectra_3591
3592,NULL,CAS_RN: NULL,Ethyl 1-(5-isoxazol-5-ylthiophene-2-sulfonyl)piperidine-4-carboxylate,CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)C3=NOC=C3,"InChI=1S/C15H18N2O5S2/c1-2-21-15(18)11-5-8-17(9-6-11)24(19,20)14-4-3-13(23-14)12-7-10-22-16-12/h3-4,7,10-11H,2,5-6,8-9H2,1H3",NMLIAZJROCPDSB-UHFFFAOYSA-N,C15H18N2O5S2,370.0657,DTXSID4041153,DTXSID4041153,Compound_3592,Spectra_3592
3593,NULL,CAS_RN: NULL,2-(tert-Butylsulfonyl)-3-(4-chloro-1-methyl-1H-pyrazol-3-yl)acrylonitrile,CC(C)(C)S(=O)(=O)C(=CC1=NN(C=C1Cl)C)C#N,"InChI=1S/C11H14ClN3O2S/c1-11(2,3)18(16,17)8(6-13)5-10-9(12)7-15(4)14-10/h5,7H,1-4H3/b8-5+",ZKBNLGNUFMJWFQ-VMPITWQZSA-N,C11H14ClN3O2S,287.0495,-,-,Compound_3593,Spectra_3593
3594,NULL,CAS_RN: NULL,N1-Isopropyl-5-(3-phenylisoxazol-5-yl)-1H-pyrazole-1-carboxamide,CC(C)NC(=O)N1C(=CC=N1)C2=CC(=NO2)C3=CC=CC=C3,"InChI=1S/C16H16N4O2/c1-11(2)18-16(21)20-14(8-9-17-20)15-10-13(19-22-15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,21)",QRNLAIUHBMUYJS-UHFFFAOYSA-N,C16H16N4O2,296.1273,-,-,Compound_3594,Spectra_3594
3595,NULL,CAS_RN: NULL,"N-[2,6-Bis(phenylthio)pyridin-3-yl]-3,5-dimethylisoxazole-4-carboxamide",CC1=C(C(=NO1)C)C(=O)NC2=C(N=C(C=C2)SC3=CC=CC=C3)SC4=CC=CC=C4,"InChI=1S/C23H19N3O2S2/c1-15-21(16(2)28-26-15)22(27)24-19-13-14-20(29-17-9-5-3-6-10-17)25-23(19)30-18-11-7-4-8-12-18/h3-14H,1-2H3,(H,24,27)",OFNPRNQVKLEXCQ-UHFFFAOYSA-N,C23H19N3O2S2,433.0919,DTXSID80881091,DTXSID80881091,Compound_3595,Spectra_3595
3596,NULL,CAS_RN: NULL,6-(Dimethylamino)-2-fluoro-3-(hydroxyiminomethyl)benzonitrile,CN(C)C1=C(C(=C(C=C1)C=NO)F)C#N,"InChI=1S/C10H10FN3O/c1-14(2)9-4-3-7(6-13-15)10(11)8(9)5-12/h3-4,6,15H,1-2H3/b13-6+",ZAJQYCSLHIXNKN-AWNIVKPZSA-N,C10H10FN3O,207.0808,-,-,Compound_3596,Spectra_3596
3597,1083483,CAS_RN: 1083-48-3,4-(4-Nitrobenzyl)pyridine,c1cc(ccc1Cc1ccncc1)N(=O)=O,"InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2",MNHKUCBXXMFQDM-UHFFFAOYSA-N,C12H10N2O2,214.0742,DTXSID4022361,DTXSID4022361,Compound_3597,Spectra_3597
3598,NULL,CAS_RN: NULL,N-(tert-Butyl)-N'-(2-hydroxyethyl)urea,CC(C)(C)NC(=O)NCCO,"InChI=1S/C7H16N2O2/c1-7(2,3)9-6(11)8-4-5-10/h10H,4-5H2,1-3H3,(H2,8,9,11)",AVPJNLYWMUHKJP-UHFFFAOYSA-N,C7H16N2O2,160.1212,-,-,Compound_3598,Spectra_3598
3599,NULL,CAS_RN: NULL,2-({[3-(Methylthio)anilino][(phenylsulfonyl)imino]methyl}thio)acetic acid,CSC1=CC=CC(=C1)NC(=NS(=O)(=O)C2=CC=CC=C2)SCC(=O)O,"InChI=1S/C16H16N2O4S3/c1-23-13-7-5-6-12(10-13)17-16(24-11-15(19)20)18-25(21,22)14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,17,18)(H,19,20)",VFXQXZNMVRKYSH-UHFFFAOYSA-N,C16H16N2O4S3,396.0272,-,-,Compound_3599,Spectra_3599
3600,NULL,CAS_RN: NULL,"Methyl 3-({5-[5-(trifluoromethyl)isoxazol-3-yl]-2-thienyl}sulfonyl)-1,3-thiazolane-2-carboxylate",COC(=O)C1N(CCS1)S(=O)(=O)C2=CC=C(S2)C3=NOC(=C3)C(F)(F)F,"InChI=1S/C13H11F3N2O5S3/c1-22-12(19)11-18(4-5-24-11)26(20,21)10-3-2-8(25-10)7-6-9(23-17-7)13(14,15)16/h2-3,6,11H,4-5H2,1H3",IYBNPZZOADHXQO-UHFFFAOYSA-N,C13H11F3N2O5S3,427.9782,-,-,Compound_3600,Spectra_3600
3601,NULL,CAS_RN: NULL,"3-[({2-[(2,4-Dichlorophenyl)sulfonyl]ethyl}sulfanyl)methyl]-1-benzothiophene",C1=CC=C2C(=C1)C(=CS2)CSCCS(=O)(=O)C3=C(C=C(C=C3)Cl)Cl,"InChI=1S/C17H14Cl2O2S3/c18-13-5-6-17(15(19)9-13)24(20,21)8-7-22-10-12-11-23-16-4-2-1-3-14(12)16/h1-6,9,11H,7-8,10H2",HUOOSGIEENAPCE-UHFFFAOYSA-N,C17H14Cl2O2S3,415.9533,DTXSID8020127,DTXSID8020127,Compound_3601,Spectra_3601
3602,NULL,CAS_RN: NULL,"N-[2-Pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide",C1CCN(C1)C2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3=CC4=C(C=C3)OCC4,"InChI=1S/C20H19F3N2O2/c21-20(22,23)15-4-5-17(25-8-1-2-9-25)16(12-15)24-19(26)14-3-6-18-13(11-14)7-10-27-18/h3-6,11-12H,1-2,7-10H2,(H,24,26)",HDAGRVKXWBLVQW-UHFFFAOYSA-N,C20H19F3N2O2,376.1399,DTXSID9046023,DTXSID9046023,Compound_3602,Spectra_3602
3603,NULL,CAS_RN: NULL,1-(4-methylphenyl)-3-morpholinopropan-1-one,CC1=CC=C(C=C1)C(=O)CCN2CCOCC2,"InChI=1S/C14H19NO2/c1-12-2-4-13(5-3-12)14(16)6-7-15-8-10-17-11-9-15/h2-5H,6-11H2,1H3",JGGCAYFMVBIPQG-UHFFFAOYSA-N,C14H19NO2,233.1416,-,-,Compound_3603,Spectra_3603
3604,NULL,CAS_RN: NULL,"Methyl 3-hydroxythieno[2,3-b]pyridine-2-carboxylate",COC(=O)C1=C(C2=C(S1)N=CC=C2)O,"InChI=1S/C9H7NO3S/c1-13-9(12)7-6(11)5-3-2-4-10-8(5)14-7/h2-4,11H,1H3",VNGMVGWUWHNBBW-UHFFFAOYSA-N,C9H7NO3S,209.0147,-,-,Compound_3604,Spectra_3604
3605,NULL,CAS_RN: NULL,3-Benzo[b]furan-2-yl-2-(tert-butylsulfonyl)acrylonitrile,CC(C)(C)S(=O)(=O)C(=CC1=CC2=CC=CC=C2O1)C#N,"InChI=1S/C15H15NO3S/c1-15(2,3)20(17,18)13(10-16)9-12-8-11-6-4-5-7-14(11)19-12/h4-9H,1-3H3/b13-9+",JLRKGFSDQUJOOA-UKTHLTGXSA-N,C15H15NO3S,289.0773,-,-,Compound_3605,Spectra_3605
3606,NULL,CAS_RN: NULL,2-[(2-Chlorophenyl)sulfonyl]-3-(5-methoxy-2-thienyl)acrylonitrile,COC1=CC=C(S1)C=C(C#N)S(=O)(=O)C2=CC=CC=C2Cl,"InChI=1S/C14H10ClNO3S2/c1-19-14-7-6-10(20-14)8-11(9-16)21(17,18)13-5-3-2-4-12(13)15/h2-8H,1H3/b11-8+",UZDIUAHWHJAJMW-DHZHZOJOSA-N,C14H10ClNO3S2,338.9791,-,-,Compound_3606,Spectra_3606
3607,NULL,CAS_RN: NULL,"6-[5-(1-Naphthyl)-1,3,4-oxadiazol-2-yl]quinoxaline",C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)C4=CC5=NC=CN=C5C=C4,InChI=1S/C20H12N4O/c1-2-6-15-13(4-1)5-3-7-16(15)20-24-23-19(25-20)14-8-9-17-18(12-14)22-11-10-21-17/h1-12H,UZOBUFPTKLZGHJ-UHFFFAOYSA-N,C20H12N4O,324.1011,-,-,Compound_3607,Spectra_3607
3608,NULL,CAS_RN: NULL,2-[(2-Methylphenyl)thio]benzoic acid,CC1=CC=CC=C1SC2=CC=CC=C2C(=O)O,"InChI=1S/C14H12O2S/c1-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14(15)16/h2-9H,1H3,(H,15,16)",YLXSMYHGUVJZLR-UHFFFAOYSA-N,C14H12O2S,244.0558,DTXSID1058008,DTXSID1058008,Compound_3608,Spectra_3608
3609,NULL,CAS_RN: NULL,"5-Bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione",C1=C(C=C(C2=C1NC(=O)C(=O)N2)Br)C(F)(F)F,"InChI=1S/C9H4BrF3N2O2/c10-4-1-3(9(11,12)13)2-5-6(4)15-8(17)7(16)14-5/h1-2H,(H,14,16)(H,15,17)",XRZJFNLLFBTUGL-UHFFFAOYSA-N,C9H4BrF3N2O2,307.9408,-,-,Compound_3609,Spectra_3609
3610,NULL,CAS_RN: NULL,"3-(4-Toluidino)-2,3-dihydro-1H-1λ6-thiophene-1,1-dione",CC1=CC=C(C=C1)NC2CS(=O)(=O)C=C2,"InChI=1S/C11H13NO2S/c1-9-2-4-10(5-3-9)12-11-6-7-15(13,14)8-11/h2-7,11-12H,8H2,1H3",WFUOZPNGTQPNEE-UHFFFAOYSA-N,C11H13NO2S,223.0667,-,-,Compound_3610,Spectra_3610
3611,NULL,CAS_RN: NULL,"6-Chloro-2-(2-chlorobenzyl)-1-methyl-4-(methylthio)-2,3-dihydro-1H-pyrazolo[4,3-c]quinolin-3-one",CN1C2=C(C(=NC3=C2C=CC=C3Cl)SC)C(=O)N1CC4=CC=CC=C4Cl,"InChI=1S/C19H15Cl2N3OS/c1-23-17-12-7-5-9-14(21)16(12)22-18(26-2)15(17)19(25)24(23)10-11-6-3-4-8-13(11)20/h3-9H,10H2,1-2H3",RIONTGKHGGVJBM-UHFFFAOYSA-N,C19H15Cl2N3OS,403.0313,-,-,Compound_3611,Spectra_3611
3612,NULL,CAS_RN: NULL,4-Benzyl-2-({4-[5-(trifluoromethyl)-2-pyridinyl]piperazino}methyl),C1CN(CCN1CC2CN(CCO2)CC3=CC=CC=C3)C4=NC=C(C=C4)C(F)(F)F,"InChI=1S/C22H27F3N4O/c23-22(24,25)19-6-7-21(26-14-19)29-10-8-27(9-11-29)16-20-17-28(12-13-30-20)15-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2",NXPVHLBNNYVZNP-UHFFFAOYSA-N,C22H27F3N4O,420.2137,DTXSID80384810,DTXSID80384810,Compound_3612,Spectra_3612
3613,NULL,CAS_RN: NULL,"[4-(9H-Fluoren-9-yl)piperazino][4-methyl-2-(2-pyrazinyl)-1,3-thiazol-5-yl]methanone",CC1=C(SC(=N1)C2=NC=CN=C2)C(=O)N3CCN(CC3)C4C5=CC=CC=C5C6=CC=CC=C46,"InChI=1S/C26H23N5OS/c1-17-24(33-25(29-17)22-16-27-10-11-28-22)26(32)31-14-12-30(13-15-31)23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-11,16,23H,12-15H2,1H3",WHLUDDPSIUCGAG-UHFFFAOYSA-N,C26H23N5OS,453.1623,-,-,Compound_3613,Spectra_3613
3614,NULL,CAS_RN: NULL,4-Amino-1-(2-furylmethyl)-2-(methylthio)-1H-imidazole-5-carbonitrile,CSC1=NC(=C(N1CC2=CC=CO2)C#N)N,"InChI=1S/C10H10N4OS/c1-16-10-13-9(12)8(5-11)14(10)6-7-3-2-4-15-7/h2-4H,6,12H2,1H3",CZTRJIPSSAGDEX-UHFFFAOYSA-N,C10H10N4OS,234.0575,-,-,Compound_3614,Spectra_3614
3615,NULL,CAS_RN: NULL,N-{3-[3-(Acetylamino)phenoxy]propyl}-5-(4-chlorophenyl)-2-(trifluoromethyl)-3-furamide,CC(=O)NC1=CC(=CC=C1)OCCCNC(=O)C2=C(OC(=C2)C3=CC=C(C=C3)Cl)C(F)(F)F,"InChI=1S/C23H20ClF3N2O4/c1-14(30)29-17-4-2-5-18(12-17)32-11-3-10-28-22(31)19-13-20(33-21(19)23(25,26)27)15-6-8-16(24)9-7-15/h2,4-9,12-13H,3,10-11H2,1H3,(H,28,31)(H,29,30)",LJPMZNQWHPVKGR-UHFFFAOYSA-N,C23H20ClF3N2O4,480.1064,DTXSID40384710,DTXSID40384710,Compound_3615,Spectra_3615
3616,NULL,CAS_RN: NULL,2-{4-[3-(5-Fluoro-1H-indol-3-yl)propyl]piperazino}-N-phenylacetamide fumarate,C1CN(CCN1CCCC2=CNC3=C2C=C(C=C3)F)CC(=O)NC4=CC=CC=C4,"InChI=1S/C23H27FN4O/c24-19-8-9-22-21(15-19)18(16-25-22)5-4-10-27-11-13-28(14-12-27)17-23(29)26-20-6-2-1-3-7-20/h1-3,6-9,15-16,25H,4-5,10-14,17H2,(H,26,29)",KVUBBFXCRWGLTA-UHFFFAOYSA-N,C23H27FN4O,394.2169,-,-,Compound_3616,Spectra_3616
3617,NULL,CAS_RN: NULL,3-Chloro-N-[1-(2-furyl)ethyl]-N-pyridin-2-yl-1-benzothiophene-2-carboxamide,CC(C1=CC=CO1)N(C2=CC=CC=N2)C(=O)C3=C(C4=CC=CC=C4S3)Cl,"InChI=1S/C20H15ClN2O2S/c1-13(15-8-6-12-25-15)23(17-10-4-5-11-22-17)20(24)19-18(21)14-7-2-3-9-16(14)26-19/h2-13H,1H3",MNIQJOXXAVZJTK-UHFFFAOYSA-N,C20H15ClN2O2S,382.0543,-,-,Compound_3617,Spectra_3617
3618,NULL,CAS_RN: NULL,Methyl 3-[2-{[(4-methylphenyl)sulfonyl]amino}-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate,CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)OC3=C(SC=C3)C(=O)OC,"InChI=1S/C20H16F3NO5S2/c1-12-3-6-14(7-4-12)31(26,27)24-15-11-13(20(21,22)23)5-8-16(15)29-17-9-10-30-18(17)19(25)28-2/h3-11,24H,1-2H3",BEZHBIHENGWZFQ-UHFFFAOYSA-N,C20H16F3NO5S2,471.0422,-,-,Compound_3618,Spectra_3618
3619,NULL,CAS_RN: NULL,5-(4-Methylpiperazino)-4-nitrothiophene-2-sulfonamide,CN1CCN(CC1)c1c(cc(s1)S(=O)(=O)N)N(=O)=O,"InChI=1S/C9H14N4O4S2/c1-11-2-4-12(5-3-11)9-7(13(14)15)6-8(18-9)19(10,16)17/h6H,2-5H2,1H3,(H2,10,16,17)",NUDSKJHOEIWFFQ-UHFFFAOYSA-N,C9H14N4O4S2,306.0456,-,-,Compound_3619,Spectra_3619
3620,NULL,CAS_RN: NULL,5-Methyl-N'-({[3-(trifluoromethyl)anilino]carbonyl}oxy)isoxazole-3-carboximidamide,CC1=CC(=NO1)C(=NOC(=O)NC2=CC=CC(=C2)C(F)(F)F)N,"InChI=1S/C13H11F3N4O3/c1-7-5-10(19-22-7)11(17)20-23-12(21)18-9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H2,17,20)(H,18,21)",WYNIQCWRUUBCBD-UHFFFAOYSA-N,C13H11F3N4O3,328.0783,-,-,Compound_3620,Spectra_3620
3621,NULL,CAS_RN: NULL,"(1-{[3,5-Bis(trifluoromethyl)phenyl]sulfonyl}piperidin-4-yl)(phenyl)methanone",C1CN(CCC1C(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,"InChI=1S/C20H17F6NO3S/c21-19(22,23)15-10-16(20(24,25)26)12-17(11-15)31(29,30)27-8-6-14(7-9-27)18(28)13-4-2-1-3-5-13/h1-5,10-12,14H,6-9H2",MQFOZFCAWOISRC-UHFFFAOYSA-N,C20H17F6NO3S,465.0833,DTXSID00379905,DTXSID00379905,Compound_3621,Spectra_3621
3622,NULL,CAS_RN: NULL,4-[2-(2-Nitrobenzoyl)hydrazino]-4-oxobut-2-enoic acid,c1ccc(c(c1)C(=NN=C(/C=C/C(=O)O)O)O)N(=O)=O,"InChI=1S/C11H9N3O6/c15-9(5-6-10(16)17)12-13-11(18)7-3-1-2-4-8(7)14(19)20/h1-6H,(H,12,15)(H,13,18)(H,16,17)/b6-5+",UURXOIPHQHRESN-AATRIKPKSA-N,C11H9N3O6,279.0491,-,-,Compound_3622,Spectra_3622
3623,NULL,CAS_RN: NULL,"3-(2-Chlorophenyl)-2-(1,3-dithian-2-yliden)-3-oxopropanenitrile",C1CSC(=C(C#N)C(=O)C2=CC=CC=C2Cl)SC1,"InChI=1S/C13H10ClNOS2/c14-11-5-2-1-4-9(11)12(16)10(8-15)13-17-6-3-7-18-13/h1-2,4-5H,3,6-7H2",CQOUHSCIQCVCKX-UHFFFAOYSA-N,C13H10ClNOS2,294.9892,-,-,Compound_3623,Spectra_3623
3624,NULL,CAS_RN: NULL,6-Methoxy-2-morpholino-3-nitrobenzonitrile,COc1ccc(c(c1C#N)N1CCOCC1)N(=O)=O,"InChI=1S/C12H13N3O4/c1-18-11-3-2-10(15(16)17)12(9(11)8-13)14-4-6-19-7-5-14/h2-3H,4-7H2,1H3",JNXAHODDPLIIRN-UHFFFAOYSA-N,C12H13N3O4,263.0906,-,-,Compound_3624,Spectra_3624
3625,NULL,CAS_RN: NULL,"Ethyl 2-[3-(4-chlorophenyl)-2,4-dioxo-6-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl]acetate",CCOC(=O)CN1C2=C(C=C(S2)C3=CC=CC=C3)C(=O)N(C1=O)C4=CC=C(C=C4)Cl,"InChI=1S/C22H17ClN2O4S/c1-2-29-19(26)13-24-21-17(12-18(30-21)14-6-4-3-5-7-14)20(27)25(22(24)28)16-10-8-15(23)9-11-16/h3-12H,2,13H2,1H3",IVGIMQYJWQEKCW-UHFFFAOYSA-N,C22H17ClN2O4S,440.0598,DTXSID20342414,DTXSID20342414,Compound_3625,Spectra_3625
3626,NULL,CAS_RN: NULL,"2-(Cyclohexylmethylidene)-1,2,3,4-tetrahydronaphthalen-1-one",C1CCC(CC1)C=C2CCC3=CC=CC=C3C2=O,"InChI=1S/C17H20O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h4-5,8-9,12-13H,1-3,6-7,10-11H2/b15-12+",RGQLXQCDOGHGGP-NTCAYCPXSA-N,C17H20O,240.1514,-,-,Compound_3626,Spectra_3626
3627,NULL,CAS_RN: NULL,"1-(3,4-Dichlorophenyl)ethan-1-one 1-[4-(tert-butyl)-1,3-thiazol-2-yl]hydrazone",CC(=NNC1=NC(=CS1)C(C)(C)C)C2=CC(=C(C=C2)Cl)Cl,"InChI=1S/C15H17Cl2N3S/c1-9(10-5-6-11(16)12(17)7-10)19-20-14-18-13(8-21-14)15(2,3)4/h5-8H,1-4H3,(H,18,20)/b19-9+",KOYSOQGZEHSEKL-DJKKODMXSA-N,C15H17Cl2N3S,341.0520,DTXSID00186358,DTXSID00186358,Compound_3627,Spectra_3627
3628,NULL,CAS_RN: NULL,"2-[(2,3,4,5,6-Pentamethylbenzyl)thio]ethanohydrazide",CC1=C(C(=C(C(=C1C)C)CSCC(=O)NN)C)C,"InChI=1S/C14H22N2OS/c1-8-9(2)11(4)13(12(5)10(8)3)6-18-7-14(17)16-15/h6-7,15H2,1-5H3,(H,16,17)",IKCNIXLVTFNALQ-UHFFFAOYSA-N,C14H22N2OS,266.1453,-,-,Compound_3628,Spectra_3628
3629,NULL,CAS_RN: NULL,N-{2-Chloro-6-[(4-chlorophenyl)thio]benzyl}acetamide,CC(=O)NCC1=C(C=CC=C1Cl)SC2=CC=C(C=C2)Cl,"InChI=1S/C15H13Cl2NOS/c1-10(19)18-9-13-14(17)3-2-4-15(13)20-12-7-5-11(16)6-8-12/h2-8H,9H2,1H3,(H,18,19)",BXDQTJOOVZLECZ-UHFFFAOYSA-N,C15H13Cl2NOS,325.0095,-,-,Compound_3629,Spectra_3629
3630,NULL,CAS_RN: NULL,Ethyl 7-[2-(3-cyanoanilino)-2-oxoethoxy]-4-oxo-4H-chromene-2-carboxylate,CCOC(=O)C1=CC(=O)C2=C(O1)C=C(C=C2)OCC(=O)NC3=CC=CC(=C3)C#N,"InChI=1S/C21H16N2O6/c1-2-27-21(26)19-10-17(24)16-7-6-15(9-18(16)29-19)28-12-20(25)23-14-5-3-4-13(8-14)11-22/h3-10H,2,12H2,1H3,(H,23,25)",HQAZNNQQISZJEU-UHFFFAOYSA-N,C21H16N2O6,392.1008,-,-,Compound_3630,Spectra_3630
3631,NULL,CAS_RN: NULL,N1-Benzyl-2-[(2-oxo-3-piperidyl)carbonyl]hydrazine-1-carbothioamide,C1CC(C(=O)NC1)C(=O)NNC(=S)NCC2=CC=CC=C2,"InChI=1S/C14H18N4O2S/c19-12-11(7-4-8-15-12)13(20)17-18-14(21)16-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,19)(H,17,20)(H2,16,18,21)",QZMHAFLJEGCPHV-UHFFFAOYSA-N,C14H18N4O2S,306.1150,-,-,Compound_3631,Spectra_3631
3632,NULL,CAS_RN: NULL,(S)-Dibenzyl 2-aminosuccinate,C1=CC=C(C=C1)COC(=O)CC(C(=O)OCC2=CC=CC=C2)N,"InChI=1S/C18H19NO4/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14/h1-10,16H,11-13,19H2/t16-/m0/s1",BQAMWLOABQRMAO-INIZCTEOSA-N,C18H19NO4,313.1314,-,-,Compound_3632,Spectra_3632
3633,NULL,CAS_RN: NULL,2-{[1-[(Carboxymethyl)thio]-1-(3-nitrophenyl)ethyl]thio}acetic acid,CC(C1=CC(=CC=C1)[N+](=O)[O-])(SCC(=O)O)SCC(=O)O,"InChI=1S/C12H13NO6S2/c1-12(20-6-10(14)15,21-7-11(16)17)8-3-2-4-9(5-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)",IWFUMHPLNLFXQN-UHFFFAOYSA-N,C12H13NO6S2,331.0184,-,-,Compound_3633,Spectra_3633
3634,NULL,CAS_RN: NULL,"4-(1,3-Benzodioxol-5-yl)-3-[4-(tert-butyl)phenyl]-5-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-4H-1,2,4-triazole",CC(C)(C)c1ccc(cc1)c1nnc(n1c1ccc2c(c1)OCO2)Sc1c(ncn1C)N(=O)=O,"InChI=1S/C23H22N6O4S/c1-23(2,3)15-7-5-14(6-8-15)19-25-26-22(34-21-20(29(30)31)24-12-27(21)4)28(19)16-9-10-17-18(11-16)33-13-32-17/h5-12H,13H2,1-4H3",ZSSNEEABUOLKDQ-UHFFFAOYSA-N,C23H22N6O4S,478.1423,-,-,Compound_3634,Spectra_3634
3635,NULL,CAS_RN: NULL,"N1-(2-Methoxy-5-methylphenyl)-2-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide",CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2C)C(F)(F)F,"InChI=1S/C14H15F3N4O2S/c1-8-4-5-10(23-3)9(6-8)18-11(22)7-24-13-20-19-12(21(13)2)14(15,16)17/h4-6H,7H2,1-3H3,(H,18,22)",BBIZXRRIIUPEHO-UHFFFAOYSA-N,C14H15F3N4O2S,360.0868,DTXSID2061482,DTXSID2061482,Compound_3635,Spectra_3635
3636,NULL,CAS_RN: NULL,"Ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-(2-pyridyl)propanoate",CCOC(=O)C(C1=CC=CC=C1)C(C2=CC=CC=N2)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,"InChI=1S/C24H20F6N2O2/c1-2-34-22(33)20(15-8-4-3-5-9-15)21(19-10-6-7-11-31-19)32-18-13-16(23(25,26)27)12-17(14-18)24(28,29)30/h3-14,20-21,32H,2H2,1H3",HPFTYDULMIGYHR-UHFFFAOYSA-N,C24H20F6N2O2,482.1429,-,-,Compound_3636,Spectra_3636
3637,39124168,CAS_RN: 39124-16-8,4-Aminotetrahydro-2H-thiopyran-4-carboxylic acid,C1CSCCC1(C(=O)O)N,"InChI=1S/C6H11NO2S/c7-6(5(8)9)1-3-10-4-2-6/h1-4,7H2,(H,8,9)",WIPRZHGCPZSPLJ-UHFFFAOYSA-N,C6H11NO2S,161.0510,-,-,Compound_3637,Spectra_3637
3638,NULL,CAS_RN: NULL,"5-(2-Thienylmethylidene)-2-thioxo-1,3-thiazolan-4-one",C1=CSC(=C1)C=C2C(=O)NC(=S)S2,"InChI=1S/C8H5NOS3/c10-7-6(13-8(11)9-7)4-5-2-1-3-12-5/h1-4H,(H,9,10,11)/b6-4-",XLYORYAUKZCBPS-XQRVVYSFSA-N,C8H5NOS3,226.9533,-,-,Compound_3638,Spectra_3638
3639,56882418,CAS_RN: 56882-41-8,"5-(4-Fluorophenyl)-2,3,5,6-tetrahydroimidazo[2,1-a]isoquinolin-5-ol",C1CN2C(=N1)C3=CC=CC=C3CC2(C4=CC=C(C=C4)F)O,"InChI=1S/C17H15FN2O/c18-14-7-5-13(6-8-14)17(21)11-12-3-1-2-4-15(12)16-19-9-10-20(16)17/h1-8,21H,9-11H2",ASAXCWFAAMUWMC-UHFFFAOYSA-N,C17H15FN2O,282.1168,-,-,Compound_3639,Spectra_3639
3640,NULL,CAS_RN: NULL,"6-Fluoro-8-[(methylsulfonyl)methyl]-4H-1,3-benzodioxine",CS(=O)(=O)CC1=C2C(=CC(=C1)F)COCO2,"InChI=1S/C10H11FO4S/c1-16(12,13)5-8-3-9(11)2-7-4-14-6-15-10(7)8/h2-3H,4-6H2,1H3",OIPNTWFUNWPPTA-UHFFFAOYSA-N,C10H11FO4S,246.0362,-,-,Compound_3640,Spectra_3640
3641,NULL,CAS_RN: NULL,Ethyl 5-ethyl-2-{[3-(trifluoromethyl)benzoyl]amino}thiophene-3-carboxylate,CCC1=CC(=C(S1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C(=O)OCC,"InChI=1S/C17H16F3NO3S/c1-3-12-9-13(16(23)24-4-2)15(25-12)21-14(22)10-6-5-7-11(8-10)17(18,19)20/h5-9H,3-4H2,1-2H3,(H,21,22)",GKGMBAFSZNGCNW-UHFFFAOYSA-N,C17H16F3NO3S,371.0803,-,-,Compound_3641,Spectra_3641
3642,5409450,CAS_RN: 5409-45-0,Methyl 2-(acetylamino)-5-nitrobenzoate,CC(=Nc1ccc(cc1C(=O)OC)N(=O)=O)O,"InChI=1S/C10H10N2O5/c1-6(13)11-9-4-3-7(12(15)16)5-8(9)10(14)17-2/h3-5H,1-2H3,(H,11,13)",HAKPLTBAUCAFMV-UHFFFAOYSA-N,C10H10N2O5,238.0590,-,-,Compound_3642,Spectra_3642
3643,NULL,CAS_RN: NULL,"N1-Cyclopropylmethyl-2,4-difluorobenzene-1-sulfonamide",C1CC1CNS(=O)(=O)C2=C(C=C(C=C2)F)F,"InChI=1S/C10H11F2NO2S/c11-8-3-4-10(9(12)5-8)16(14,15)13-6-7-1-2-7/h3-5,7,13H,1-2,6H2",GWXJVQJJOBDPMG-UHFFFAOYSA-N,C10H11F2NO2S,247.0479,-,-,Compound_3643,Spectra_3643
3644,NULL,CAS_RN: NULL,2-(4-Bromophenyl)-6-(4-methoxyphenyl)-4-phenylpyridine,COC1=CC=C(C=C1)C2=NC(=CC(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)Br,"InChI=1S/C24H18BrNO/c1-27-22-13-9-19(10-14-22)24-16-20(17-5-3-2-4-6-17)15-23(26-24)18-7-11-21(25)12-8-18/h2-16H,1H3",XRYXKOGBZQGAJU-UHFFFAOYSA-N,C24H18BrNO,415.0572,-,-,Compound_3644,Spectra_3644
3645,NULL,CAS_RN: NULL,"2-[(6,7-Dimethoxyquinazolin-4-yl)thio]acetohydrazide",COC1=C(C=C2C(=C1)C(=NC=N2)SCC(=O)NN)OC,"InChI=1S/C12H14N4O3S/c1-18-9-3-7-8(4-10(9)19-2)14-6-15-12(7)20-5-11(17)16-13/h3-4,6H,5,13H2,1-2H3,(H,16,17)",USWDHYJLMPBNFL-UHFFFAOYSA-N,C12H14N4O3S,294.0787,-,-,Compound_3645,Spectra_3645
3646,NULL,CAS_RN: NULL,"1-(2,3-Dihydro-1H-indol-1-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-ethanone",C1CN(C2=CC=CC=C21)C(=O)CSC3=NC(=C(N=N3)C4=CC=CC=C4)C5=CC=CC=C5,"InChI=1S/C25H20N4OS/c30-22(29-16-15-18-9-7-8-14-21(18)29)17-31-25-26-23(19-10-3-1-4-11-19)24(27-28-25)20-12-5-2-6-13-20/h1-14H,15-17H2",VYWVGJDFMVEDFJ-UHFFFAOYSA-N,C25H20N4OS,424.1358,DTXSID00385001,DTXSID00385001,Compound_3646,Spectra_3646
3647,NULL,CAS_RN: NULL,2-{[4-(2-Cyanoallyl)piperazino]methyl}acrylonitrile,C=C(CN1CCN(CC1)CC(=C)C#N)C#N,"InChI=1S/C12H16N4/c1-11(7-13)9-15-3-5-16(6-4-15)10-12(2)8-14/h1-6,9-10H2",CGVYGVZQPVUVKB-UHFFFAOYSA-N,C12H16N4,216.1375,DTXSID40384250,DTXSID40384250,Compound_3647,Spectra_3647
3648,NULL,CAS_RN: NULL,"1-Cyclohexyliden-2-(3-methyl-2,3-dihydro-1,3-benzothiazol-2-yliden)hydrazine",CN1C2=CC=CC=C2SC1=NN=C3CCCCC3,"InChI=1S/C14H17N3S/c1-17-12-9-5-6-10-13(12)18-14(17)16-15-11-7-3-2-4-8-11/h5-6,9-10H,2-4,7-8H2,1H3/b16-14+",QSALWTVXOVFTPV-JQIJEIRASA-N,C14H17N3S,259.1143,DTXSID30384764,DTXSID30384764,Compound_3648,Spectra_3648
3649,NULL,CAS_RN: NULL,2-{1-[(4-Chlorophenyl)sulfonyl]-1H-pyrrol-3-yl}quinoxaline,C1=CC=C2C(=C1)N=CC(=N2)C3=CN(C=C3)S(=O)(=O)C4=CC=C(C=C4)Cl,"InChI=1S/C18H12ClN3O2S/c19-14-5-7-15(8-6-14)25(23,24)22-10-9-13(12-22)18-11-20-16-3-1-2-4-17(16)21-18/h1-12H",OTWVUBYTKJKBBP-UHFFFAOYSA-N,C18H12ClN3O2S,369.0339,-,-,Compound_3649,Spectra_3649
3650,NULL,CAS_RN: NULL,"2-{[3-(tert-Butyl)-1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]carbonyl}-N-phenylhydrazine-1-carbothioamide",CC(C)(C)C1=NN(C(=C1)C(=O)NNC(=S)NC2=CC=CC=C2)CC3=C(C=C(C=C3)Cl)Cl,"InChI=1S/C22H23Cl2N5OS/c1-22(2,3)19-12-18(29(28-19)13-14-9-10-15(23)11-17(14)24)20(30)26-27-21(31)25-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,26,30)(H2,25,27,31)",VKVZFPSRVMGAFS-UHFFFAOYSA-N,C22H23Cl2N5OS,475.1000,-,-,Compound_3650,Spectra_3650
3651,NULL,CAS_RN: NULL,N1-{2-[(4-Methylphenyl)sulfonyl]ethyl}-N-1-(3-pyridylmethyl)benzamide,CC1=CC=C(C=C1)S(=O)(=O)CCN(CC2=CN=CC=C2)C(=O)C3=CC=CC=C3,"InChI=1S/C22H22N2O3S/c1-18-9-11-21(12-10-18)28(26,27)15-14-24(17-19-6-5-13-23-16-19)22(25)20-7-3-2-4-8-20/h2-13,16H,14-15,17H2,1H3",ADSMJDARLPUOCU-UHFFFAOYSA-N,C22H22N2O3S,394.1351,-,-,Compound_3651,Spectra_3651
3652,NULL,CAS_RN: NULL,"2-Anilinoisoindoline-1,3-dione",C1=CC=C(C=C1)NN2C(=O)C3=CC=CC=C3C2=O,"InChI=1S/C14H10N2O2/c17-13-11-8-4-5-9-12(11)14(18)16(13)15-10-6-2-1-3-7-10/h1-9,15H",SRSOPFHQIAZPOL-UHFFFAOYSA-N,C14H10N2O2,238.0742,-,-,Compound_3652,Spectra_3652
3653,NULL,CAS_RN: NULL,"N-Methyl-N-{[5-(2-naphthyl)-1,3,4-oxadiazol-2-yl]methyl}-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine",CN(CC1=NN=C(O1)C2=CC3=CC=CC=C3C=C2)C4=NN=C(S4)C(F)(F)F,"InChI=1S/C17H12F3N5OS/c1-25(16-24-23-15(27-16)17(18,19)20)9-13-21-22-14(26-13)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3",OYWHHVKGVZOQLS-UHFFFAOYSA-N,C17H12F3N5OS,391.0715,-,-,Compound_3653,Spectra_3653
3654,NULL,CAS_RN: NULL,N-Imino(morpholino)methyl-N'-propylthiourea,CCCNC(=S)N=C(N)N1CCOCC1,"InChI=1S/C9H18N4OS/c1-2-3-11-9(15)12-8(10)13-4-6-14-7-5-13/h2-7H2,1H3,(H3,10,11,12,15)",OMJYISDGOAYSKO-UHFFFAOYSA-N,C9H18N4OS,230.1201,-,-,Compound_3654,Spectra_3654
3655,NULL,CAS_RN: NULL,3-{[(4-Methoxy-1-methyl-1H-indazol-3-yl)amino]carbonyl}-2-pyrazinecarboxylic acid,CN1C2=C(C(=CC=C2)OC)C(=N1)NC(=O)C3=NC=CN=C3C(=O)O,"InChI=1S/C15H13N5O4/c1-20-8-4-3-5-9(24-2)10(8)13(19-20)18-14(21)11-12(15(22)23)17-7-6-16-11/h3-7H,1-2H3,(H,22,23)(H,18,19,21)",YQSLBZTZKXWOFC-UHFFFAOYSA-N,C15H13N5O4,327.0968,-,-,Compound_3655,Spectra_3655
3656,NULL,CAS_RN: NULL,"N2-[3,5-Bis(trifluoromethyl)phenyl]-5-(2-phenyldiaz-1-enyl)-1,3,4-thiadiazol-2-amine",c1ccc(cc1)/N=N/c2nnc(s2)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F,"InChI=1S/C16H9F6N5S/c17-15(18,19)9-6-10(16(20,21)22)8-12(7-9)23-13-25-27-14(28-13)26-24-11-4-2-1-3-5-11/h1-8H,(H,23,25)/b26-24+",ZQOIKTKKWDRVPX-SHHOIMCASA-N,C16H9F6N5S,417.0483,-,-,Compound_3656,Spectra_3656
3657,NULL,CAS_RN: NULL,"4-(2,6-Dichlorobenzyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one",C1C(=O)N(C2=C(S1)C=CC(=C2)C(F)(F)F)CC3=C(C=CC=C3Cl)Cl,"InChI=1S/C16H10Cl2F3NOS/c17-11-2-1-3-12(18)10(11)7-22-13-6-9(16(19,20)21)4-5-14(13)24-8-15(22)23/h1-6H,7-8H2",LGLQXFOJZBFWKA-UHFFFAOYSA-N,C16H10Cl2F3NOS,390.9812,-,-,Compound_3657,Spectra_3657
3658,NULL,CAS_RN: NULL,"5-({[4-(2-Thienyl)-2-pyrimidinyl]sulfanyl}methyl)-2,1,3-benzoxadiazole",C1=CSC(=C1)C2=NC(=NC=C2)SCC3=CC4=NON=C4C=C3,"InChI=1S/C15H10N4OS2/c1-2-14(21-7-1)12-5-6-16-15(17-12)22-9-10-3-4-11-13(8-10)19-20-18-11/h1-8H,9H2",PCNVVNRRDWXBTM-UHFFFAOYSA-N,C15H10N4OS2,326.0296,-,-,Compound_3658,Spectra_3658
3659,NULL,CAS_RN: NULL,"5-(4-Chlorophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)-3-furamide",C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=C(OC(=C3)C4=CC=C(C=C4)Cl)C(F)(F)F,"InChI=1S/C21H12ClF3N2O2S/c22-14-8-6-13(7-9-14)17-10-15(18(29-17)21(23,24)25)19(28)27-20-26-16(11-30-20)12-4-2-1-3-5-12/h1-11H,(H,26,27,28)",FKJFKSGHMSBSQW-UHFFFAOYSA-N,C21H12ClF3N2O2S,448.0260,-,-,Compound_3659,Spectra_3659
3660,NULL,CAS_RN: NULL,"N'-{2-Cyano-1-[(2,6-dichlorobenzyl)sulfanyl]-3-oxo-1-butenyl}-N,N-dimethyliminoformamide",CC(=O)C(=C(N=CN(C)C)SCC1=C(C=CC=C1Cl)Cl)C#N,"InChI=1S/C15H15Cl2N3OS/c1-10(21)11(7-18)15(19-9-20(2)3)22-8-12-13(16)5-4-6-14(12)17/h4-6,9H,8H2,1-3H3/b15-11+,19-9+",ATAVPZMWOOWDTH-UOTFLDJSSA-N,C15H15Cl2N3OS,355.0313,-,-,Compound_3660,Spectra_3660
3661,NULL,CAS_RN: NULL,"Ethyl 2-[2-(2-furyl)-4,5-diphenyl-1H-imidazol-1-yl]acetate",CCOC(=O)CN1C(=C(N=C1C2=CC=CO2)C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C23H20N2O3/c1-2-27-20(26)16-25-22(18-12-7-4-8-13-18)21(17-10-5-3-6-11-17)24-23(25)19-14-9-15-28-19/h3-15H,2,16H2,1H3",YEUOIMKZMWFFMC-UHFFFAOYSA-N,C23H20N2O3,372.1474,-,-,Compound_3661,Spectra_3661
3662,NULL,CAS_RN: NULL,Methyl 2-cyano-3-(dimethylamino)acrylate,CN(C)C=C(C#N)C(=O)OC,"InChI=1S/C7H10N2O2/c1-9(2)5-6(4-8)7(10)11-3/h5H,1-3H3/b6-5+",HWBIEDPFULRCDP-AATRIKPKSA-N,C7H10N2O2,154.0742,-,-,Compound_3662,Spectra_3662
3663,NULL,CAS_RN: NULL,"N'-[({[2-(2,3-Dichlorophenyl)-1,3-thiazol-4-yl]amino}carbonyl)oxy]-4-(trifluoromethyl)benzenecarboximidamide",C1=CC(=C(C(=C1)Cl)Cl)C2=NC(=CS2)NC(=O)ON=C(C3=CC=C(C=C3)C(F)(F)F)N,"InChI=1S/C18H11Cl2F3N4O2S/c19-12-3-1-2-11(14(12)20)16-25-13(8-30-16)26-17(28)29-27-15(24)9-4-6-10(7-5-9)18(21,22)23/h1-8H,(H2,24,27)(H,26,28)",PZZRRPOXVPCOKP-UHFFFAOYSA-N,C18H11Cl2F3N4O2S,473.9932,-,-,Compound_3663,Spectra_3663
3664,NULL,CAS_RN: NULL,"N-Benzyl-N,1-dimethyl-1H-imidazole-4-sulfonamide",CN1C=C(N=C1)S(=O)(=O)N(C)CC2=CC=CC=C2,"InChI=1S/C12H15N3O2S/c1-14-9-12(13-10-14)18(16,17)15(2)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3",BWKPMBHQXBHBED-UHFFFAOYSA-N,C12H15N3O2S,265.0885,-,-,Compound_3664,Spectra_3664
3665,NULL,CAS_RN: NULL,N-(4-Fluorophenyl)-N'-(1H-indazol-6-yl)thiourea,C1=CC(=CC=C1NC(=S)NC2=CC3=C(C=C2)C=NN3)F,"InChI=1S/C14H11FN4S/c15-10-2-5-11(6-3-10)17-14(20)18-12-4-1-9-8-16-19-13(9)7-12/h1-8H,(H,16,19)(H2,17,18,20)",WMDYRLAPQORBNC-UHFFFAOYSA-N,C14H11FN4S,286.0688,-,-,Compound_3665,Spectra_3665
3666,NULL,CAS_RN: NULL,N-(4-Fluorophenyl)-1-(2-furylmethyl)-5-oxo-3-pyrrolidinecarboxamide,C1C(CN(C1=O)CC2=CC=CO2)C(=O)NC3=CC=C(C=C3)F,"InChI=1S/C16H15FN2O3/c17-12-3-5-13(6-4-12)18-16(21)11-8-15(20)19(9-11)10-14-2-1-7-22-14/h1-7,11H,8-10H2,(H,18,21)",MVVRRYAGIMODTE-UHFFFAOYSA-N,C16H15FN2O3,302.1067,-,-,Compound_3666,Spectra_3666
3667,NULL,CAS_RN: NULL,1-(2-Hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea,C1=CC=C(C=C1)C(CNC(=O)NC2=CC=CC(=C2)C(F)(F)F)O,"InChI=1S/C16H15F3N2O2/c17-16(18,19)12-7-4-8-13(9-12)21-15(23)20-10-14(22)11-5-2-1-3-6-11/h1-9,14,22H,10H2,(H2,20,21,23)",NQFOQVQVGDWHMS-UHFFFAOYSA-N,C16H15F3N2O2,324.1086,-,-,Compound_3667,Spectra_3667
3668,NULL,CAS_RN: NULL,"7-[(4-Nitrobenzyl)sulfanyl]-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidine",c1ccc(cc1)c1cc(n2c(ncn2)n1)SCc1ccc(cc1)N(=O)=O,"InChI=1S/C18H13N5O2S/c24-23(25)15-8-6-13(7-9-15)11-26-17-10-16(14-4-2-1-3-5-14)21-18-19-12-20-22(17)18/h1-10,12H,11H2",QBHNYRWYCQLKBR-UHFFFAOYSA-N,C18H13N5O2S,363.0790,-,-,Compound_3668,Spectra_3668
3669,NULL,CAS_RN: NULL,N'-({[1-Methyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]carbonyl}oxy)benzenecarboximidamide,CN1C(=C(C=N1)C(=O)ON=C(C2=CC=CC=C2)N)N3C=CC=C3,"InChI=1S/C16H15N5O2/c1-20-15(21-9-5-6-10-21)13(11-18-20)16(22)23-19-14(17)12-7-3-2-4-8-12/h2-11H,1H3,(H2,17,19)",QQIDCEAPUCLHDJ-UHFFFAOYSA-N,C16H15N5O2,309.1226,-,-,Compound_3669,Spectra_3669
3670,NULL,CAS_RN: NULL,"(5-Methyl-2-phenyl-2H-1,2,3-triazol-4-yl)[2-(methylthio)-4,5-dihydro-1H-imidazol-1-yl]methanone",CC1=NN(N=C1C(=O)N2CCN=C2SC)C3=CC=CC=C3,"InChI=1S/C14H15N5OS/c1-10-12(13(20)18-9-8-15-14(18)21-2)17-19(16-10)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3",GGJWAYDAYPBRIB-UHFFFAOYSA-N,C14H15N5OS,301.0997,DTXSID80384577,DTXSID80384577,Compound_3670,Spectra_3670
3671,NULL,CAS_RN: NULL,2-[4-(Benzyloxy)phenoxy]-3-nitropyridine,c1ccc(cc1)COc1ccc(cc1)Oc1c(cccn1)N(=O)=O,"InChI=1S/C18H14N2O4/c21-20(22)17-7-4-12-19-18(17)24-16-10-8-15(9-11-16)23-13-14-5-2-1-3-6-14/h1-12H,13H2",ASRRYTJDPMUOHW-UHFFFAOYSA-N,C18H14N2O4,322.0954,-,-,Compound_3671,Spectra_3671
3672,NULL,CAS_RN: NULL,N1-(4-Chlorophenyl)-2-methyl-2-(6-methylpyridazin-3-yl)hydrazine-1-carboxamide,CC1=NN=C(C=C1)N(C)NC(=O)NC2=CC=C(C=C2)Cl,"InChI=1S/C13H14ClN5O/c1-9-3-8-12(17-16-9)19(2)18-13(20)15-11-6-4-10(14)5-7-11/h3-8H,1-2H3,(H2,15,18,20)",AMGBBHOTQJQUGW-UHFFFAOYSA-N,C13H14ClN5O,291.0887,-,-,Compound_3672,Spectra_3672
3673,NULL,CAS_RN: NULL,N-(5-Chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-N-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amine,CC1=C(C(=NC(=N1)C2=CC=CC=N2)NC3CCN(CC3)C4=C(C=C(C=N4)C(F)(F)F)Cl)Cl,"InChI=1S/C21H19Cl2F3N6/c1-12-17(23)19(31-18(29-12)16-4-2-3-7-27-16)30-14-5-8-32(9-6-14)20-15(22)10-13(11-28-20)21(24,25)26/h2-4,7,10-11,14H,5-6,8-9H2,1H3,(H,29,30,31)",NKOKQUJHLXEFFS-UHFFFAOYSA-N,C21H19Cl2F3N6,482.1000,-,-,Compound_3673,Spectra_3673
3674,NULL,CAS_RN: NULL,N1-(3-Pyridylmethyl)-2-[(4-chlorobenzoyl)amino]benzamide,C1=CC=C(C(=C1)C(=O)NCC2=CN=CC=C2)NC(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C20H16ClN3O2/c21-16-9-7-15(8-10-16)19(25)24-18-6-2-1-5-17(18)20(26)23-13-14-4-3-11-22-12-14/h1-12H,13H2,(H,23,26)(H,24,25)",HSFMDKPOGQFCHC-UHFFFAOYSA-N,C20H16ClN3O2,365.0931,-,-,Compound_3674,Spectra_3674
3675,NULL,CAS_RN: NULL,Ethyl 5-amino-4-cyano-3-methyl-1-(4-methylphenyl)-1H-pyrrole-2-carboxylate,CCOC(=O)C1=C(C(=C(N1C2=CC=C(C=C2)C)N)C#N)C,"InChI=1S/C16H17N3O2/c1-4-21-16(20)14-11(3)13(9-17)15(18)19(14)12-7-5-10(2)6-8-12/h5-8H,4,18H2,1-3H3",GBEFADRGVWAFED-UHFFFAOYSA-N,C16H17N3O2,283.1321,-,-,Compound_3675,Spectra_3675
3676,175136024,CAS_RN: 175136-02-4,"2-Chloro-3,4-dimethoxybenzamide",COC1=C(C(=C(C=C1)C(=O)N)Cl)OC,"InChI=1S/C9H10ClNO3/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4H,1-2H3,(H2,11,12)",RTGUEWMXSKEOOA-UHFFFAOYSA-N,C9H10ClNO3,215.0349,-,-,Compound_3676,Spectra_3676
3677,NULL,CAS_RN: NULL,"4-(4-Chlorophenyl)-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-imine",C1=CC(=CC(=C1)N2C(=CSC2=N)C3=CC=C(C=C3)Cl)C(F)(F)F,"InChI=1S/C16H10ClF3N2S/c17-12-6-4-10(5-7-12)14-9-23-15(21)22(14)13-3-1-2-11(8-13)16(18,19)20/h1-9,21H",LPJSSRYUEBRCEV-UHFFFAOYSA-N,C16H10ClF3N2S,354.0205,-,-,Compound_3677,Spectra_3677
3678,NULL,CAS_RN: NULL,"O1-Cinnamoyl-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enehydroximamide",C1=CC=C(C=C1)C=CC(=O)ON=C(C=CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N,"InChI=1S/C20H14F6N2O2/c21-19(22,23)15-10-14(11-16(12-15)20(24,25)26)6-8-17(27)28-30-18(29)9-7-13-4-2-1-3-5-13/h1-12H,(H2,27,28)/b8-6+,9-7+",GIGPKEDHIRTCTB-CDJQDVQCSA-N,C20H14F6N2O2,428.0959,-,-,Compound_3678,Spectra_3678
3679,NULL,CAS_RN: NULL,"Cyclohexan-1-one 1-(4-methyl-1,3-thiazol-2-yl)hydrazone",CC1=CSC(=N1)NN=C2CCCCC2,"InChI=1S/C10H15N3S/c1-8-7-14-10(11-8)13-12-9-5-3-2-4-6-9/h7H,2-6H2,1H3,(H,11,13)",DUXJPESAETZJST-UHFFFAOYSA-N,C10H15N3S,209.0987,-,-,Compound_3679,Spectra_3679
3680,NULL,CAS_RN: NULL,(5-{[(4-Chlorophenyl)thio]methyl}-2-furyl)(morpholino)methanone,C1COCCN1C(=O)C2=CC=C(O2)CSC3=CC=C(C=C3)Cl,"InChI=1S/C16H16ClNO3S/c17-12-1-4-14(5-2-12)22-11-13-3-6-15(21-13)16(19)18-7-9-20-10-8-18/h1-6H,7-11H2",DGLNYACVQPRBPA-UHFFFAOYSA-N,C16H16ClNO3S,337.0539,DTXSID30279363,DTXSID30279363,Compound_3680,Spectra_3680
3681,NULL,CAS_RN: NULL,"2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]isoindoline-1,3-dione",C1=CC=C2C(=C1)C(=O)N(C2=O)C3=NC(=CS3)C4=CC=C(C=C4)Cl,InChI=1S/C17H9ClN2O2S/c18-11-7-5-10(6-8-11)14-9-23-17(19-14)20-15(21)12-3-1-2-4-13(12)16(20)22/h1-9H,ZXYZJLZJIDNEAK-UHFFFAOYSA-N,C17H9ClN2O2S,340.0073,-,-,Compound_3681,Spectra_3681
3682,NULL,CAS_RN: NULL,"[4-(2-Chloro-6-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl](2,6-dichlorophenyl)methanone",CC1=C(C(=NN1C(=O)C2=C(C=CC=C2Cl)Cl)C)CC3=C(C=CC=C3Cl)F,"InChI=1S/C19H14Cl3FN2O/c1-10-12(9-13-14(20)5-4-8-17(13)23)11(2)25(24-10)19(26)18-15(21)6-3-7-16(18)22/h3-8H,9H2,1-2H3",MSOWSWIKIZXYPP-UHFFFAOYSA-N,C19H14Cl3FN2O,410.0156,-,-,Compound_3682,Spectra_3682
3683,105675852,CAS_RN: 105675-85-2,4-Bromo-1-methyl-1H-pyrazol-5-amine,CN1C(=C(C=N1)Br)N,"InChI=1S/C4H6BrN3/c1-8-4(6)3(5)2-7-8/h2H,6H2,1H3",ODFDZOQJRPDQDF-UHFFFAOYSA-N,C4H6BrN3,174.9745,-,-,Compound_3683,Spectra_3683
3684,NULL,CAS_RN: NULL,2-[(3-Chlorobenzoyl)amino]-N-tetrahydrothiophen-3-ylbenzamide,C1CSCC1NC(=O)C2=CC=CC=C2NC(=O)C3=CC(=CC=C3)Cl,"InChI=1S/C18H17ClN2O2S/c19-13-5-3-4-12(10-13)17(22)21-16-7-2-1-6-15(16)18(23)20-14-8-9-24-11-14/h1-7,10,14H,8-9,11H2,(H,20,23)(H,21,22)",WQVJDLUVZOLHPJ-UHFFFAOYSA-N,C18H17ClN2O2S,360.0699,-,-,Compound_3684,Spectra_3684
3685,NULL,CAS_RN: NULL,1-(4-Isobutylphenyl)-2-[4-(5-nitropyridin-2-yl)piperazino]propan-1-one,CC(C)Cc1ccc(cc1)C(=O)C(C)N1CCN(CC1)c1ccc(cn1)N(=O)=O,"InChI=1S/C22H28N4O3/c1-16(2)14-18-4-6-19(7-5-18)22(27)17(3)24-10-12-25(13-11-24)21-9-8-20(15-23-21)26(28)29/h4-9,15-17H,10-14H2,1-3H3",ZRMFWGOXTHGMOK-UHFFFAOYSA-N,C22H28N4O3,396.2161,-,-,Compound_3685,Spectra_3685
3686,NULL,CAS_RN: NULL,"4-[4-(Benzyloxy)phenyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4,5-dihydro-1H-1,2,4-triazol-5-one",c1ccc(cc1)COc1ccc(cc1)n1c(nnc1Sc1ncc(N(=O)=O)s1)O,"InChI=1S/C18H13N5O4S2/c24-16-20-21-17(29-18-19-10-15(28-18)23(25)26)22(16)13-6-8-14(9-7-13)27-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,24)",OWFFATZZLMFXGR-UHFFFAOYSA-N,C18H13N5O4S2,427.0409,-,-,Compound_3686,Spectra_3686
3687,NULL,CAS_RN: NULL,"2-[(5,8-Dimethylquinolin-4-yl)oxy]-1-[4-(2-methoxyphenyl)piperazino]propan-1-one",CC1=C2C(=CC=NC2=C(C=C1)C)OC(C)C(=O)N3CCN(CC3)C4=CC=CC=C4OC,"InChI=1S/C25H29N3O3/c1-17-9-10-18(2)24-23(17)22(11-12-26-24)31-19(3)25(29)28-15-13-27(14-16-28)20-7-5-6-8-21(20)30-4/h5-12,19H,13-16H2,1-4H3",MJQSBZVGHNUMQD-UHFFFAOYSA-N,C25H29N3O3,419.2209,-,-,Compound_3687,Spectra_3687
3688,NULL,CAS_RN: NULL,"Methyl 5-({[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-2-morpholinobenzoate",CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3=CC(=C(C=C3)N4CCOCC4)C(=O)OC,"InChI=1S/C23H21Cl2N3O5/c1-13-19(21(27-33-13)20-16(24)4-3-5-17(20)25)22(29)26-14-6-7-18(15(12-14)23(30)31-2)28-8-10-32-11-9-28/h3-7,12H,8-11H2,1-2H3,(H,26,29)",YBMUDNAKHLMVRP-UHFFFAOYSA-N,C23H21Cl2N3O5,489.0858,-,-,Compound_3688,Spectra_3688
3689,NULL,CAS_RN: NULL,"N-(1,3-Dimethyl-1H-pyrazol-5-yl)-2,5-dimethyl-3-furamide",CC1=CC(=C(O1)C)C(=O)NC2=CC(=NN2C)C,"InChI=1S/C12H15N3O2/c1-7-5-11(15(4)14-7)13-12(16)10-6-8(2)17-9(10)3/h5-6H,1-4H3,(H,13,16)",QFMJZFZCSVSVOL-UHFFFAOYSA-N,C12H15N3O2,233.1164,-,-,Compound_3689,Spectra_3689
3690,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(2-furylcarbonyl)hydrazine-1-carbothioamide",C1COC2=C(O1)C=CC(=C2)NC(=S)NNC(=O)C3=CC=CO3,"InChI=1S/C14H13N3O4S/c18-13(11-2-1-5-19-11)16-17-14(22)15-9-3-4-10-12(8-9)21-7-6-20-10/h1-5,8H,6-7H2,(H,16,18)(H2,15,17,22)",OYRVMSHIYGBBMH-UHFFFAOYSA-N,C14H13N3O4S,319.0627,DTXSID70197597,DTXSID70197597,Compound_3690,Spectra_3690
3691,NULL,CAS_RN: NULL,2-[1-Oxo-2(1H)-phthalazinyl]ethyl N-[(4-methylphenyl)sulfonyl]carbamate,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)OCCN2C(=O)C3=CC=CC=C3C=N2,"InChI=1S/C18H17N3O5S/c1-13-6-8-15(9-7-13)27(24,25)20-18(23)26-11-10-21-17(22)16-5-3-2-4-14(16)12-19-21/h2-9,12H,10-11H2,1H3,(H,20,23)",XBQFDRFZNUYZCG-UHFFFAOYSA-N,C18H17N3O5S,387.0889,-,-,Compound_3691,Spectra_3691
3692,NULL,CAS_RN: NULL,"Methyl 3-{[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy}thiophene-2-carboxylate",COC(=O)C1=C(C=CS1)OCC2=NN=C(O2)C3=CC=C(C=C3)F,"InChI=1S/C15H11FN2O4S/c1-20-15(19)13-11(6-7-23-13)21-8-12-17-18-14(22-12)9-2-4-10(16)5-3-9/h2-7H,8H2,1H3",GVZPQFISEONNOD-UHFFFAOYSA-N,C15H11FN2O4S,334.0424,-,-,Compound_3692,Spectra_3692
3693,NULL,CAS_RN: NULL,2-{2-[4-(3-Cyano-2-pyridinyl)piperazino]-2-oxoethoxy}acetic acid,C1CN(CCN1C2=C(C=CC=N2)C#N)C(=O)COCC(=O)O,"InChI=1S/C14H16N4O4/c15-8-11-2-1-3-16-14(11)18-6-4-17(5-7-18)12(19)9-22-10-13(20)21/h1-3H,4-7,9-10H2,(H,20,21)",ROSGYMRRRLJBGP-UHFFFAOYSA-N,C14H16N4O4,304.1172,-,-,Compound_3693,Spectra_3693
3694,NULL,CAS_RN: NULL,"3-(tert-Butyl)-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide",CC(C)(C)C1=NN(C(=C1)C(=O)NC2=CC=C(C=C2)C3=CN4CCSC4=N3)C,"InChI=1S/C20H23N5OS/c1-20(2,3)17-11-16(24(4)23-17)18(26)21-14-7-5-13(6-8-14)15-12-25-9-10-27-19(25)22-15/h5-8,11-12H,9-10H2,1-4H3,(H,21,26)",RQCSLVQRSXCPLV-UHFFFAOYSA-N,C20H23N5OS,381.1623,-,-,Compound_3694,Spectra_3694
3695,NULL,CAS_RN: NULL,"5-Methyl-2-(4-methyl-1,2,3-thiadiazol-5-yl)-4H-3,1-benzoxazin-4-one",CC1=C2C(=CC=C1)N=C(OC2=O)C3=C(N=NS3)C,"InChI=1S/C12H9N3O2S/c1-6-4-3-5-8-9(6)12(16)17-11(13-8)10-7(2)14-15-18-10/h3-5H,1-2H3",DKJCPYXTPONLOO-UHFFFAOYSA-N,C12H9N3O2S,259.0415,-,-,Compound_3695,Spectra_3695
3696,NULL,CAS_RN: NULL,"3,4-Diphenylpyrimido[4',5':4,5]thieno[2,3-c]pyridazin-8(7H)-one",C1=CC=C(C=C1)C2=C3C4=C(C(=O)N=CN4)SC3=NN=C2C5=CC=CC=C5,"InChI=1S/C20H12N4OS/c25-19-18-17(21-11-22-19)15-14(12-7-3-1-4-8-12)16(23-24-20(15)26-18)13-9-5-2-6-10-13/h1-11H,(H,21,22,25)",XORFIPIPEHWMLI-UHFFFAOYSA-N,C20H12N4OS,356.0732,-,-,Compound_3696,Spectra_3696
3697,NULL,CAS_RN: NULL,"3-[3,5-bis(trifluoromethyl)anilino]-2-(2-thienylsulfonyl)acrylonitrile",C1=CSC(=C1)S(=O)(=O)C(=CNC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C#N,"InChI=1S/C15H8F6N2O2S2/c16-14(17,18)9-4-10(15(19,20)21)6-11(5-9)23-8-12(7-22)27(24,25)13-2-1-3-26-13/h1-6,8,23H/b12-8+",YJIARGCSGVFVGN-XYOKQWHBSA-N,C15H8F6N2O2S2,425.9931,-,-,Compound_3697,Spectra_3697
3698,NULL,CAS_RN: NULL,"N-(4-{[(4,6-Dimethyl-2-pyrimidinyl)amino]sulfonyl}phenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide",CCCC1=C(C=NN1C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC(=CC(=N4)C)C,"InChI=1S/C25H26N6O3S/c1-4-8-23-22(16-26-31(23)20-9-6-5-7-10-20)24(32)29-19-11-13-21(14-12-19)35(33,34)30-25-27-17(2)15-18(3)28-25/h5-7,9-16H,4,8H2,1-3H3,(H,29,32)(H,27,28,30)",ARCCIGQJJQAVFT-UHFFFAOYSA-N,C25H26N6O3S,490.1787,-,-,Compound_3698,Spectra_3698
3699,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholinophenyl)thiourea",C1COCCN1C2=CC=CC=C2NC(=S)NC3=CC4=C(C=C3)OCCO4,"InChI=1S/C19H21N3O3S/c26-19(20-14-5-6-17-18(13-14)25-12-11-24-17)21-15-3-1-2-4-16(15)22-7-9-23-10-8-22/h1-6,13H,7-12H2,(H2,20,21,26)",NTPUASXHSADLSR-UHFFFAOYSA-N,C19H21N3O3S,371.1304,-,-,Compound_3699,Spectra_3699
3700,NULL,CAS_RN: NULL,"3-Amino-4-(tert-butyl)thieno[2,3-b]thiophene-2,5-dicarbonitrile",CC(C)(C)C1=C(SC2=C1C(=C(S2)C#N)N)C#N,"InChI=1S/C12H11N3S2/c1-12(2,3)9-6(4-13)16-11-8(9)10(15)7(5-14)17-11/h15H2,1-3H3",COJNPDDPNQGJEZ-UHFFFAOYSA-N,C12H11N3S2,261.0394,-,-,Compound_3700,Spectra_3700
3701,NULL,CAS_RN: NULL,"N1-(2-Oxotetrahydrothiophen-3-yl)-3,5-bis(trifluoromethyl)benzene-1-sulfonamide",C1CSC(=O)C1NS(=O)(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F,"InChI=1S/C12H9F6NO3S2/c13-11(14,15)6-3-7(12(16,17)18)5-8(4-6)24(21,22)19-9-1-2-23-10(9)20/h3-5,9,19H,1-2H2",WBQMJLJRZMTSBC-UHFFFAOYSA-N,C12H9F6NO3S2,392.9928,-,-,Compound_3701,Spectra_3701
3702,NULL,CAS_RN: NULL,"3-[3-(Trifluoromethyl)phenyl]-1-(1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)-1H-pyrazol-5-amine",CC1=CC(=NC2=C1C(=NN2C)C)N3C(=CC(=N3)C4=CC(=CC=C4)C(F)(F)F)N,"InChI=1S/C19H17F3N6/c1-10-7-16(24-18-17(10)11(2)25-27(18)3)28-15(23)9-14(26-28)12-5-4-6-13(8-12)19(20,21)22/h4-9H,23H2,1-3H3",SZYDBIXYNYYQQO-UHFFFAOYSA-N,C19H17F3N6,386.1467,-,-,Compound_3702,Spectra_3702
3703,NULL,CAS_RN: NULL,N-Cyclohexyl-N-methyl-2-thiophenesulfonamide,CN(C1CCCCC1)S(=O)(=O)C2=CC=CS2,"InChI=1S/C11H17NO2S2/c1-12(10-6-3-2-4-7-10)16(13,14)11-8-5-9-15-11/h5,8-10H,2-4,6-7H2,1H3",UGDCTQYFFRJVPW-UHFFFAOYSA-N,C11H17NO2S2,259.0701,-,-,Compound_3703,Spectra_3703
3704,NULL,CAS_RN: NULL,"6-(1,3-Dithiolan-2-yl)-2,2-dimethylchromane",CC1(CCC2=C(O1)C=CC(=C2)C3SCCS3)C,"InChI=1S/C14H18OS2/c1-14(2)6-5-10-9-11(3-4-12(10)15-14)13-16-7-8-17-13/h3-4,9,13H,5-8H2,1-2H3",PBPKDBIFAASWTH-UHFFFAOYSA-N,C14H18OS2,266.0799,-,-,Compound_3704,Spectra_3704
3705,NULL,CAS_RN: NULL,"2-[(4-Cyclopropyl-5-hydroxy-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholinophenyl)-1-ethanone",C1CC1N2C(=O)NN=C2SCC(=O)C3=CC=C(C=C3)N4CCOCC4,"InChI=1S/C17H20N4O3S/c22-15(11-25-17-19-18-16(23)21(17)14-5-6-14)12-1-3-13(4-2-12)20-7-9-24-10-8-20/h1-4,14H,5-11H2,(H,18,23)",XBSDLRXFGZUMKB-UHFFFAOYSA-N,C17H20N4O3S,360.1256,-,-,Compound_3705,Spectra_3705
3706,NULL,CAS_RN: NULL,2-({[1-(4-Chlorophenyl)ethylidene]amino}oxy)acetic acid,CC(=NOCC(=O)O)C1=CC=C(C=C1)Cl,"InChI=1S/C10H10ClNO3/c1-7(12-15-6-10(13)14)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3,(H,13,14)/b12-7+",VPZKWIDEBRBPHA-KPKJPENVSA-N,C10H10ClNO3,227.0349,-,-,Compound_3706,Spectra_3706
3707,NULL,CAS_RN: NULL,"2-(1,3-Benzodioxol-5-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole",C1OC2=C(O1)C=C(C=C2)C3=NN=C(O3)C4=CC=C(C=C4)C(F)(F)F,"InChI=1S/C16H9F3N2O3/c17-16(18,19)11-4-1-9(2-5-11)14-20-21-15(24-14)10-3-6-12-13(7-10)23-8-22-12/h1-7H,8H2",GKMIHRCKYAICPW-UHFFFAOYSA-N,C16H9F3N2O3,334.0565,-,-,Compound_3707,Spectra_3707
3708,NULL,CAS_RN: NULL,"3-(3-Chlorophenyl)-5-phenyl-1H-1,2,4-triazole",C1=CC=C(C=C1)C2=NC(=NN2)C3=CC(=CC=C3)Cl,"InChI=1S/C14H10ClN3/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)",IHRPRJDMHMNMII-UHFFFAOYSA-N,C14H10ClN3,255.0563,-,-,Compound_3708,Spectra_3708
3709,NULL,CAS_RN: NULL,1-Methyl-4-nitro-5-(2-thienylthio)-1H-imidazole,Cn1cnc(c1Sc1cccs1)N(=O)=O,"InChI=1S/C8H7N3O2S2/c1-10-5-9-7(11(12)13)8(10)15-6-3-2-4-14-6/h2-5H,1H3",XQHOWZXCDFTVST-UHFFFAOYSA-N,C8H7N3O2S2,240.9980,-,-,Compound_3709,Spectra_3709
3710,NULL,CAS_RN: NULL,"O2-(4-Methoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-2-carbohydroximamide",COC1=CC=C(C=C1)C(=O)ON=C(C2COC3=CC=CC=C3O2)N,"InChI=1S/C17H16N2O5/c1-21-12-8-6-11(7-9-12)17(20)24-19-16(18)15-10-22-13-4-2-3-5-14(13)23-15/h2-9,15H,10H2,1H3,(H2,18,19)",DBJVHXMZWZXVPI-UHFFFAOYSA-N,C17H16N2O5,328.1059,-,-,Compound_3710,Spectra_3710
3711,NULL,CAS_RN: NULL,N1-Benzyl-N1-(1-cyclopropylvinyl)-3-fluorobenzamide,C=C(C1CC1)N(CC2=CC=CC=C2)C(=O)C3=CC(=CC=C3)F,"InChI=1S/C19H18FNO/c1-14(16-10-11-16)21(13-15-6-3-2-4-7-15)19(22)17-8-5-9-18(20)12-17/h2-9,12,16H,1,10-11,13H2",PGSAQOBQKFUNBY-UHFFFAOYSA-N,C19H18FNO,295.1372,-,-,Compound_3711,Spectra_3711
3712,NULL,CAS_RN: NULL,"1-(3-Chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea",CC1CN=C(S1)N(C2=CC(=C(C=C2)F)Cl)C(=O)NC3=CC(=CC=C3)Cl,"InChI=1S/C17H14Cl2FN3OS/c1-10-9-21-17(25-10)23(13-5-6-15(20)14(19)8-13)16(24)22-12-4-2-3-11(18)7-12/h2-8,10H,9H2,1H3,(H,22,24)",WFUONJZPYMWRSB-UHFFFAOYSA-N,C17H14Cl2FN3OS,397.0219,-,-,Compound_3712,Spectra_3712
3713,NULL,CAS_RN: NULL,"Ethyl 5,7-dichloro-4-hydroxyquinoline-3-carboxylate",CCOC(=O)C1=CNC2=CC(=CC(=C2C1=O)Cl)Cl,"InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)7-5-15-9-4-6(13)3-8(14)10(9)11(7)16/h3-5H,2H2,1H3,(H,15,16)",ZGUZVDPXYSBFGE-UHFFFAOYSA-N,C12H9Cl2NO3,284.9959,-,-,Compound_3713,Spectra_3713
3714,NULL,CAS_RN: NULL,"2-(2-Thienyl)-10-(trifluoromethyl)-9H-indeno[1,2-d]pyrazolo[1,5-a]pyrimidine",C1C2=CC=CC=C2C3=NC4=CC(=NN4C(=C31)C(F)(F)F)C5=CC=CS5,"InChI=1S/C18H10F3N3S/c19-18(20,21)17-12-8-10-4-1-2-5-11(10)16(12)22-15-9-13(23-24(15)17)14-6-3-7-25-14/h1-7,9H,8H2",KUVJFYMFQXUBQB-UHFFFAOYSA-N,C18H10F3N3S,357.0548,DTXSID10379315,DTXSID10379315,Compound_3714,Spectra_3714
3715,NULL,CAS_RN: NULL,"N4-(sec-Butyl)-5-nitropyrimidine-4,6-diamine",CCC(C)Nc1c(c(N)ncn1)N(=O)=O,"InChI=1S/C8H13N5O2/c1-3-5(2)12-8-6(13(14)15)7(9)10-4-11-8/h4-5H,3H2,1-2H3,(H3,9,10,11,12)",QLKQFKNRTQZULE-UHFFFAOYSA-N,C8H13N5O2,211.1069,-,-,Compound_3715,Spectra_3715
3716,NULL,CAS_RN: NULL,N'1-[1-(3-Phenyl-5-isoxazolyl)ethylidene]-4-chloro-1-benzenesulfonohydrazide,CC(=NNS(=O)(=O)C1=CC=C(C=C1)Cl)C2=CC(=NO2)C3=CC=CC=C3,"InChI=1S/C17H14ClN3O3S/c1-12(17-11-16(20-24-17)13-5-3-2-4-6-13)19-21-25(22,23)15-9-7-14(18)8-10-15/h2-11,21H,1H3/b19-12+",WQNDHXINOVHPEU-XDHOZWIPSA-N,C17H14ClN3O3S,375.0444,-,-,Compound_3716,Spectra_3716
3717,NULL,CAS_RN: NULL,"2-(2-Furyl)-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine",C1CC2=C(N3C(=CC(=N3)C4=CC=CO4)N=C2C1)C(F)(F)F,"InChI=1S/C14H10F3N3O/c15-14(16,17)13-8-3-1-4-9(8)18-12-7-10(19-20(12)13)11-5-2-6-21-11/h2,5-7H,1,3-4H2",NUSOZYWLELABQO-UHFFFAOYSA-N,C14H10F3N3O,293.0776,-,-,Compound_3717,Spectra_3717
3718,50778751,CAS_RN: 50778-75-1,"2,5-Bis(2,2,2-trifluoroethoxy)benzohydrazide",C1=CC(=C(C=C1OCC(F)(F)F)C(=O)NN)OCC(F)(F)F,"InChI=1S/C11H10F6N2O3/c12-10(13,14)4-21-6-1-2-8(22-5-11(15,16)17)7(3-6)9(20)19-18/h1-3H,4-5,18H2,(H,19,20)",WJYCMPVGQTYGSQ-UHFFFAOYSA-N,C11H10F6N2O3,332.0596,-,-,Compound_3718,Spectra_3718
3719,NULL,CAS_RN: NULL,"N1-Phenyl-2-{[2-(3-thienylmethyl)-1,3-thiazol-4-yl]carbonyl}hydrazine-1-carboxamide",C1=CC=C(C=C1)NC(=O)NNC(=O)C2=CSC(=N2)CC3=CSC=C3,"InChI=1S/C16H14N4O2S2/c21-15(19-20-16(22)17-12-4-2-1-3-5-12)13-10-24-14(18-13)8-11-6-7-23-9-11/h1-7,9-10H,8H2,(H,19,21)(H2,17,20,22)",DSDLWKSZBLHXKL-UHFFFAOYSA-N,C16H14N4O2S2,358.0558,-,-,Compound_3719,Spectra_3719
3720,NULL,CAS_RN: NULL,N'-{[(3-Chloroanilino)carbonyl]oxy}isoxazole-5-carboximidamide,C1=CC(=CC(=C1)Cl)NC(=O)ON=C(C2=CC=NO2)N,"InChI=1S/C11H9ClN4O3/c12-7-2-1-3-8(6-7)15-11(17)19-16-10(13)9-4-5-14-18-9/h1-6H,(H2,13,16)(H,15,17)",WXRULVRFRCOVPH-UHFFFAOYSA-N,C11H9ClN4O3,280.0363,-,-,Compound_3720,Spectra_3720
3721,NULL,CAS_RN: NULL,"2,6-Bis(2,2,2-trifluoroethoxy)-3-{[3-(trifluoromethyl)-2-pyridyl]thio}benzonitrile",C1=CC(=C(N=C1)SC2=C(C(=C(C=C2)OCC(F)(F)F)C#N)OCC(F)(F)F)C(F)(F)F,"InChI=1S/C17H9F9N2O2S/c18-15(19,20)7-29-11-3-4-12(13(9(11)6-27)30-8-16(21,22)23)31-14-10(17(24,25)26)2-1-5-28-14/h1-5H,7-8H2",KLWJHRVBCHVBOY-UHFFFAOYSA-N,C17H9F9N2O2S,476.0241,DTXSID00344911,DTXSID00344911,Compound_3721,Spectra_3721
3722,NULL,CAS_RN: NULL,"N'3-[4-(tert-Butyl)benzoyl]-4-bromo-1,5-dimethyl-1H-pyrazole-3-carbohydrazide",CC1=C(C(=NN1C)C(=O)NNC(=O)C2=CC=C(C=C2)C(C)(C)C)Br,"InChI=1S/C17H21BrN4O2/c1-10-13(18)14(21-22(10)5)16(24)20-19-15(23)11-6-8-12(9-7-11)17(2,3)4/h6-9H,1-5H3,(H,19,23)(H,20,24)",DBUXUBOLVIITDJ-UHFFFAOYSA-N,C17H21BrN4O2,392.0848,-,-,Compound_3722,Spectra_3722
3723,NULL,CAS_RN: NULL,"2,5,7-Trimethyl-6-(2-thienylmethyl)-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-1-one",CC1=C2C=NN(C(=O)C2=C(N1CC3=CC=CS3)C)C,"InChI=1S/C14H15N3OS/c1-9-12-7-15-16(3)14(18)13(12)10(2)17(9)8-11-5-4-6-19-11/h4-7H,8H2,1-3H3",QGLGHPCZZCVXFM-UHFFFAOYSA-N,C14H15N3OS,273.0936,-,-,Compound_3723,Spectra_3723
3724,NULL,CAS_RN: NULL,"2-[4-(5-Methyl-3-phenylisoxazol-4-yl)-1,3-thiazol-2-yl]acetonitrile",CC1=C(C(=NO1)C2=CC=CC=C2)C3=CSC(=N3)CC#N,"InChI=1S/C15H11N3OS/c1-10-14(12-9-20-13(17-12)7-8-16)15(18-19-10)11-5-3-2-4-6-11/h2-6,9H,7H2,1H3",ULSMJXVTOYPUOH-UHFFFAOYSA-N,C15H11N3OS,281.0623,-,-,Compound_3724,Spectra_3724
3725,NULL,CAS_RN: NULL,"12-(Benzylthio)phenanthro[9,10-e][1,2,4]triazolo[4,3-b][1,2,4]triazine",C1=CC=C(C=C1)CSC2=NN=C3N2N=C4C5=CC=CC=C5C6=CC=CC=C6C4=N3,"InChI=1S/C23H15N5S/c1-2-8-15(9-3-1)14-29-23-26-25-22-24-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)21(20)27-28(22)23/h1-13H,14H2",XXCHDSRRVGDRAG-UHFFFAOYSA-N,C23H15N5S,393.1048,-,-,Compound_3725,Spectra_3725
3726,NULL,CAS_RN: NULL,2-{[2-(1-Benzofuran-2-yl)-2-oxoethyl]thio}quinazolin-4(3H)-one,C1=CC=C2C(=C1)C=C(O2)C(=O)CSC3=NC(=O)C4=CC=CC=C4N3,"InChI=1S/C18H12N2O3S/c21-14(16-9-11-5-1-4-8-15(11)23-16)10-24-18-19-13-7-3-2-6-12(13)17(22)20-18/h1-9H,10H2,(H,19,20,22)",WREXXVBJCLSNOB-UHFFFAOYSA-N,C18H12N2O3S,336.0569,-,-,Compound_3726,Spectra_3726
3727,NULL,CAS_RN: NULL,N-{[5-(Methylthio)-2-thienyl]carbonyl}-N'-[3-(trifluoromethyl)phenyl]urea,CSC1=CC=C(S1)C(=O)NC(=O)NC2=CC=CC(=C2)C(F)(F)F,"InChI=1S/C14H11F3N2O2S2/c1-22-11-6-5-10(23-11)12(20)19-13(21)18-9-4-2-3-8(7-9)14(15,16)17/h2-7H,1H3,(H2,18,19,20,21)",RFQONSZJDBOVLY-UHFFFAOYSA-N,C14H11F3N2O2S2,360.0214,-,-,Compound_3727,Spectra_3727
3728,NULL,CAS_RN: NULL,"Methyl 4-cyano-1-oxo-1H-benzo[d]pyrido[2,1-b][1,3]thiazole-3-carboxylate",COC(=O)C1=CC(=O)N2C3=CC=CC=C3SC2=C1C#N,"InChI=1S/C14H8N2O3S/c1-19-14(18)8-6-12(17)16-10-4-2-3-5-11(10)20-13(16)9(8)7-15/h2-6H,1H3",SRXVPGTUSFNTOF-UHFFFAOYSA-N,C14H8N2O3S,284.0256,-,-,Compound_3728,Spectra_3728
3729,NULL,CAS_RN: NULL,"6-Chloro-5-methyl-1H-1,2,3-benzotriazole",CC1=CC2=NNN=C2C=C1Cl,"InChI=1S/C7H6ClN3/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3H,1H3,(H,9,10,11)",UJEYPGIFRHXEJE-UHFFFAOYSA-N,C7H6ClN3,167.0250,-,-,Compound_3729,Spectra_3729
3730,NULL,CAS_RN: NULL,"Ethyl 6-methyl-4-(2-thienyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate",CCOC(=O)C1=C(NC(=S)NC1C2=CC=CS2)C,"InChI=1S/C12H14N2O2S2/c1-3-16-11(15)9-7(2)13-12(17)14-10(9)8-5-4-6-18-8/h4-6,10H,3H2,1-2H3,(H2,13,14,17)",XHSDNDGFRRFSTQ-UHFFFAOYSA-N,C12H14N2O2S2,282.0497,-,-,Compound_3730,Spectra_3730
3731,NULL,CAS_RN: NULL,"N1-Phenyl-2-(3,5-dichloro-4-pyridyl)hydrazine-1-carboxamide",C1=CC=C(C=C1)NC(=O)NNC2=C(C=NC=C2Cl)Cl,"InChI=1S/C12H10Cl2N4O/c13-9-6-15-7-10(14)11(9)17-18-12(19)16-8-4-2-1-3-5-8/h1-7H,(H,15,17)(H2,16,18,19)",BPFPMBZRTPXJFS-UHFFFAOYSA-N,C12H10Cl2N4O,296.0232,-,-,Compound_3731,Spectra_3731
3732,NULL,CAS_RN: NULL,N-(4-Cyclohexylphenyl)thiourea,C1CCC(CC1)C2=CC=C(C=C2)NC(=S)N,"InChI=1S/C13H18N2S/c14-13(16)15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H3,14,15,16)",NUOXMWHYKUBMNI-UHFFFAOYSA-N,C13H18N2S,234.1191,-,-,Compound_3732,Spectra_3732
3733,NULL,CAS_RN: NULL,"2-(4-Chlorophenyl)-3-phenyl-1,3-thiazolan-4-one",C1C(=O)N(C(S1)C2=CC=C(C=C2)Cl)C3=CC=CC=C3,"InChI=1S/C15H12ClNOS/c16-12-8-6-11(7-9-12)15-17(14(18)10-19-15)13-4-2-1-3-5-13/h1-9,15H,10H2",JUDDFITVCXHJQX-UHFFFAOYSA-N,C15H12ClNOS,289.0328,-,-,Compound_3733,Spectra_3733
3734,NULL,CAS_RN: NULL,1-(4-Chlorophenyl)-2-[(4-hydroxy-5-isopentyl-6-methylpyrimidin-2-yl)thio]ethan-1-one,CC1=C(C(=O)N=C(N1)SCC(=O)C2=CC=C(C=C2)Cl)CCC(C)C,"InChI=1S/C18H21ClN2O2S/c1-11(2)4-9-15-12(3)20-18(21-17(15)23)24-10-16(22)13-5-7-14(19)8-6-13/h5-8,11H,4,9-10H2,1-3H3,(H,20,21,23)",KVCAWVYRZLEJJV-UHFFFAOYSA-N,C18H21ClN2O2S,364.1012,-,-,Compound_3734,Spectra_3734
3735,NULL,CAS_RN: NULL,N'1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-2-methylpropanohydrazide,CC(C)C(=O)NNC1=C(C=C(C=N1)C(F)(F)F)Cl,"InChI=1S/C10H11ClF3N3O/c1-5(2)9(18)17-16-8-7(11)3-6(4-15-8)10(12,13)14/h3-5H,1-2H3,(H,15,16)(H,17,18)",LEZVKPBMDRMVIG-UHFFFAOYSA-N,C10H11ClF3N3O,281.0543,-,-,Compound_3735,Spectra_3735
3736,NULL,CAS_RN: NULL,N-(3-Chloro-4-fluorophenyl)-N'-(3-morpholinopropyl)thiourea,C1COCCN1CCCNC(=S)NC2=CC(=C(C=C2)F)Cl,"InChI=1S/C14H19ClFN3OS/c15-12-10-11(2-3-13(12)16)18-14(21)17-4-1-5-19-6-8-20-9-7-19/h2-3,10H,1,4-9H2,(H2,17,18,21)",OECQLMIXXDTOMC-UHFFFAOYSA-N,C14H19ClFN3OS,331.0921,-,-,Compound_3736,Spectra_3736
3737,NULL,CAS_RN: NULL,"6-Methyl-4-(2-thienylmethyl)-2,3-dihydropyridazin-3-one",CC1=NNC(=O)C(=C1)CC2=CC=CS2,"InChI=1S/C10H10N2OS/c1-7-5-8(10(13)12-11-7)6-9-3-2-4-14-9/h2-5H,6H2,1H3,(H,12,13)",QNZHWTVYOBZWSV-UHFFFAOYSA-N,C10H10N2OS,206.0514,-,-,Compound_3737,Spectra_3737
3738,NULL,CAS_RN: NULL,Methyl 4-(aminomethyl)benzoate,COC(=O)C1=CC=C(C=C1)CN,"InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3",AQBJGAUQEJFPKZ-UHFFFAOYSA-N,C9H11NO2,165.0790,-,-,Compound_3738,Spectra_3738
3739,NULL,CAS_RN: NULL,N-(1-Adamantyl)-N'-(2-cyanoacetyl)urea,C1C2CC3CC1CC(C2)(C3)NC(=O)NC(=O)CC#N,"InChI=1S/C14H19N3O2/c15-2-1-12(18)16-13(19)17-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1,3-8H2,(H2,16,17,18,19)",KFASMUXDSGGBAM-UHFFFAOYSA-N,C14H19N3O2,261.1477,-,-,Compound_3739,Spectra_3739
3740,NULL,CAS_RN: NULL,Diethyl 2-{[(2-{[3-(trifluoromethyl)-2-pyridyl]amino}ethyl)amino]methylidene}malonate,CCOC(=O)C(=CNCCNC1=C(C=CC=N1)C(F)(F)F)C(=O)OCC,"InChI=1S/C16H20F3N3O4/c1-3-25-14(23)11(15(24)26-4-2)10-20-8-9-22-13-12(16(17,18)19)6-5-7-21-13/h5-7,10,20H,3-4,8-9H2,1-2H3,(H,21,22)",VYORBNKTGHXQTO-UHFFFAOYSA-N,C16H20F3N3O4,375.1406,-,-,Compound_3740,Spectra_3740
3741,NULL,CAS_RN: NULL,N-1-({2-[4-(Dimethylamino)benzoyl]hydrazino}carbothioyl)-2-methylbut-2-enamide,CC=C(C)C(=O)NC(=S)NNC(=O)C1=CC=C(C=C1)N(C)C,"InChI=1S/C15H20N4O2S/c1-5-10(2)13(20)16-15(22)18-17-14(21)11-6-8-12(9-7-11)19(3)4/h5-9H,1-4H3,(H,17,21)(H2,16,18,20,22)/b10-5+",MUJAFQNZZQVSJI-BJMVGYQFSA-N,C15H20N4O2S,320.1307,-,-,Compound_3741,Spectra_3741
3742,55968166,CAS_RN: 55968-16-6,2-(2-Thienyl)-1H-indole,C1=CC=C2C(=C1)C=C(N2)C3=CC=CS3,"InChI=1S/C12H9NS/c1-2-5-10-9(4-1)8-11(13-10)12-6-3-7-14-12/h1-8,13H",YKSQPGLJCBOZNG-UHFFFAOYSA-N,C12H9NS,199.0456,-,-,Compound_3742,Spectra_3742
3743,NULL,CAS_RN: NULL,"4-(6,7-Dimethoxy-3,4-dihydroisoquinolin-1-yl)-5-methyl-3-phenylisoxazole",CC1=C(C(=NO1)C2=CC=CC=C2)C3=NCCC4=CC(=C(C=C43)OC)OC,"InChI=1S/C21H20N2O3/c1-13-19(20(23-26-13)14-7-5-4-6-8-14)21-16-12-18(25-3)17(24-2)11-15(16)9-10-22-21/h4-8,11-12H,9-10H2,1-3H3",GSNGPIFGSDKLIH-UHFFFAOYSA-N,C21H20N2O3,348.1474,-,-,Compound_3743,Spectra_3743
3744,NULL,CAS_RN: NULL,N-1-{2-[(2-Aminophenyl)thio]-5-nitrophenyl}acetamide,CC(=Nc1cc(ccc1Sc1ccccc1N)N(=O)=O)O,"InChI=1S/C14H13N3O3S/c1-9(18)16-12-8-10(17(19)20)6-7-14(12)21-13-5-3-2-4-11(13)15/h2-8H,15H2,1H3,(H,16,18)",QABFRATXHNDZJB-UHFFFAOYSA-N,C14H13N3O3S,303.0678,-,-,Compound_3744,Spectra_3744
3745,NULL,CAS_RN: NULL,"1-(3-Chlorobenzo[b]thiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline",COC1=C(C=C2C(=C1)CCN=C2C3=C(C4=CC=CC=C4S3)Cl)OC,"InChI=1S/C19H16ClNO2S/c1-22-14-9-11-7-8-21-18(13(11)10-15(14)23-2)19-17(20)12-5-3-4-6-16(12)24-19/h3-6,9-10H,7-8H2,1-2H3",TVTSHEJXBNJDPZ-UHFFFAOYSA-N,C19H16ClNO2S,357.0590,-,-,Compound_3745,Spectra_3745
3746,NULL,CAS_RN: NULL,"4-Chloro-N-{2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}benzenesulfonamide",C1=CC=C(C=C1)C2=CSC3=NC=NC(=C23)NCCNS(=O)(=O)C4=CC=C(C=C4)Cl,"InChI=1S/C20H17ClN4O2S2/c21-15-6-8-16(9-7-15)29(26,27)25-11-10-22-19-18-17(14-4-2-1-3-5-14)12-28-20(18)24-13-23-19/h1-9,12-13,25H,10-11H2,(H,22,23,24)",FLGVFGNIWNSWPJ-UHFFFAOYSA-N,C20H17ClN4O2S2,444.0481,-,-,Compound_3746,Spectra_3746
3747,NULL,CAS_RN: NULL,"N-[3,5-Bis(trifluoromethyl)phenyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide",C1=CC(=CC=C1C2=NOC(=N2)CCC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)Cl,"InChI=1S/C19H12ClF6N3O2/c20-13-3-1-10(2-4-13)17-28-16(31-29-17)6-5-15(30)27-14-8-11(18(21,22)23)7-12(9-14)19(24,25)26/h1-4,7-9H,5-6H2,(H,27,30)",FZXMNAXWJYLUDJ-UHFFFAOYSA-N,C19H12ClF6N3O2,463.0522,-,-,Compound_3747,Spectra_3747
3748,NULL,CAS_RN: NULL,"5-Phenyl-4-piperazinothieno[2,3-d]pyrimidine",C1CN(CCN1)C2=C3C(=CSC3=NC=N2)C4=CC=CC=C4,"InChI=1S/C16H16N4S/c1-2-4-12(5-3-1)13-10-21-16-14(13)15(18-11-19-16)20-8-6-17-7-9-20/h1-5,10-11,17H,6-9H2",CROSIIFKOPCIFE-UHFFFAOYSA-N,C16H16N4S,296.1096,-,-,Compound_3748,Spectra_3748
3749,NULL,CAS_RN: NULL,"1-Phenylhexahydropyridazine-3,6-dione",C1CC(=O)N(NC1=O)C2=CC=CC=C2,"InChI=1S/C10H10N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,13)",LVGKXNPVUJDONV-UHFFFAOYSA-N,C10H10N2O2,190.0742,-,-,Compound_3749,Spectra_3749
3750,NULL,CAS_RN: NULL,"N1,N1-Dipropyl-4-[(2-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}hydrazino)carbonyl]benzene-1-sulfonamide",CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NNC(=O)C2=C(ON=C2C3=CC=CC=C3Cl)C,"InChI=1S/C24H27ClN4O5S/c1-4-14-29(15-5-2)35(32,33)18-12-10-17(11-13-18)23(30)26-27-24(31)21-16(3)34-28-22(21)19-8-6-7-9-20(19)25/h6-13H,4-5,14-15H2,1-3H3,(H,26,30)(H,27,31)",UQTOWCZAXUWOQH-UHFFFAOYSA-N,C24H27ClN4O5S,518.1391,-,-,Compound_3750,Spectra_3750
3751,NULL,CAS_RN: NULL,"2-Cyclohex-3-enyl-6-[(3-methoxypropyl)amino]-4-oxo-3,4-dihydro-2H-1,3-thiazine-5-carbonitrile",COCCCNC1=C(C(=O)NC(S1)C2CCC=CC2)C#N,"InChI=1S/C15H21N3O2S/c1-20-9-5-8-17-15-12(10-16)13(19)18-14(21-15)11-6-3-2-4-7-11/h2-3,11,14,17H,4-9H2,1H3,(H,18,19)",FYMAMLRHQSQGIK-UHFFFAOYSA-N,C15H21N3O2S,307.1354,-,-,Compound_3751,Spectra_3751
3752,NULL,CAS_RN: NULL,"2-(2,3-Dibromo-4-hydroxy-5-methoxyphenyl)-5-fluoro-1,2,3,4-tetrahydroquinazolin-4-one",COC1=C(C(=C(C(=C1)C2NC3=C(C(=CC=C3)F)C(=O)N2)Br)Br)O,"InChI=1S/C15H11Br2FN2O3/c1-23-9-5-6(11(16)12(17)13(9)21)14-19-8-4-2-3-7(18)10(8)15(22)20-14/h2-5,14,19,21H,1H3,(H,20,22)",SIVYPHHJSTXHHO-UHFFFAOYSA-N,C15H11Br2FN2O3,443.9120,-,-,Compound_3752,Spectra_3752
3753,NULL,CAS_RN: NULL,N-[2-(1H-Indol-3-yl)ethyl]-2-thiophenecarboxamide,C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CC=CS3,"InChI=1S/C15H14N2OS/c18-15(14-6-3-9-19-14)16-8-7-11-10-17-13-5-2-1-4-12(11)13/h1-6,9-10,17H,7-8H2,(H,16,18)",XPABVAIADVEYBD-UHFFFAOYSA-N,C15H14N2OS,270.0827,-,-,Compound_3753,Spectra_3753
3754,NULL,CAS_RN: NULL,"N1-Ethanimidoyl-3,5-dichloro-4-(4-nitrophenoxy)benzene-1-sulfonamide",CC(=N)NS(=O)(=O)c1cc(c(c(c1)Cl)Oc1ccc(cc1)N(=O)=O)Cl,"InChI=1S/C14H11Cl2N3O5S/c1-8(17)18-25(22,23)11-6-12(15)14(13(16)7-11)24-10-4-2-9(3-5-10)19(20)21/h2-7H,1H3,(H2,17,18)",ODWAAHJVORYVEG-UHFFFAOYSA-N,C14H11Cl2N3O5S,402.9796,-,-,Compound_3754,Spectra_3754
3755,NULL,CAS_RN: NULL,"N1,N5-Bis(3-pyridinyl)pentanediamide",C1=CC(=CN=C1)NC(=O)CCCC(=O)NC2=CN=CC=C2,"InChI=1S/C15H16N4O2/c20-14(18-12-4-2-8-16-10-12)6-1-7-15(21)19-13-5-3-9-17-11-13/h2-5,8-11H,1,6-7H2,(H,18,20)(H,19,21)",QTWONMVWUFTWDU-UHFFFAOYSA-N,C15H16N4O2,284.1273,-,-,Compound_3755,Spectra_3755
3756,NULL,CAS_RN: NULL,"N1-(3-Methoxypropyl)-2-(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazine-1-carbothioamide",COCCCN=C(NN=C(c1cc(c(c(c1N(=O)=O)OC)OC)OC)O)S,"InChI=1S/C15H22N4O7S/c1-23-7-5-6-16-15(27)18-17-14(20)9-8-10(24-2)12(25-3)13(26-4)11(9)19(21)22/h8H,5-7H2,1-4H3,(H,17,20)(H2,16,18,27)",LSWHPZOBPNUCHH-UHFFFAOYSA-N,C15H22N4O7S,402.1209,DTXSID40393529,DTXSID40393529,Compound_3756,Spectra_3756
3757,NULL,CAS_RN: NULL,Ethyl 2-cyano-3-[2-(2-thienyl)tetrahydro-1H-pyrrol-1-yl]acrylate,CCOC(=O)C(=CN1CCCC1C2=CC=CS2)C#N,"InChI=1S/C14H16N2O2S/c1-2-18-14(17)11(9-15)10-16-7-3-5-12(16)13-6-4-8-19-13/h4,6,8,10,12H,2-3,5,7H2,1H3/b11-10+",UKLNLYQKFHBEBJ-ZHACJKMWSA-N,C14H16N2O2S,276.0932,-,-,Compound_3757,Spectra_3757
3758,NULL,CAS_RN: NULL,"1-[5-Methyl-1-(2,3,4-trichlorophenyl)-1H-pyrazol-4-yl]ethan-1-one",CC1=C(C=NN1C2=C(C(=C(C=C2)Cl)Cl)Cl)C(=O)C,"InChI=1S/C12H9Cl3N2O/c1-6-8(7(2)18)5-16-17(6)10-4-3-9(13)11(14)12(10)15/h3-5H,1-2H3",SWWALZHTMPIOOC-UHFFFAOYSA-N,C12H9Cl3N2O,301.9780,-,-,Compound_3758,Spectra_3758
3759,NULL,CAS_RN: NULL,"1,1-Dimethyl-2-oxopropyl N-(3,4-dimethoxyphenethyl)carbamate",CC(=O)C(C)(C)OC(=O)NCCC1=CC(=C(C=C1)OC)OC,"InChI=1S/C16H23NO5/c1-11(18)16(2,3)22-15(19)17-9-8-12-6-7-13(20-4)14(10-12)21-5/h6-7,10H,8-9H2,1-5H3,(H,17,19)",WUXXCUSQOZXEIE-UHFFFAOYSA-N,C16H23NO5,309.1576,-,-,Compound_3759,Spectra_3759
3760,493721,CAS_RN: 493-72-1,"5-Phenylcyclohexane-1,3-dione",C1C(CC(=O)CC1=O)C2=CC=CC=C2,"InChI=1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2",UPPYKNLSSLIIAZ-UHFFFAOYSA-N,C12H12O2,188.0837,-,-,Compound_3760,Spectra_3760
3761,NULL,CAS_RN: NULL,N1-Methyl-2-cyano-3-(dimethylamino)acrylamide,CNC(=O)C(=CN(C)C)C#N,"InChI=1S/C7H11N3O/c1-9-7(11)6(4-8)5-10(2)3/h5H,1-3H3,(H,9,11)/b6-5+",JONZGHCELDAFSQ-AATRIKPKSA-N,C7H11N3O,153.0902,-,-,Compound_3761,Spectra_3761
3762,NULL,CAS_RN: NULL,N-Cyclohexyl-2-(methylsulfonyl)acetamide,CS(=O)(=O)CC(=O)NC1CCCCC1,"InChI=1S/C9H17NO3S/c1-14(12,13)7-9(11)10-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,10,11)",YHKYOVYGEAPROV-UHFFFAOYSA-N,C9H17NO3S,219.0929,-,-,Compound_3762,Spectra_3762
3763,NULL,CAS_RN: NULL,"N-[2,5-Dichloro-4-(1H-pyrrol-1-yl)phenyl]-N'-hydroxyiminoformamide",C1=CN(C=C1)C2=C(C=C(C(=C2)Cl)N=CNO)Cl,"InChI=1S/C11H9Cl2N3O/c12-8-6-11(16-3-1-2-4-16)9(13)5-10(8)14-7-15-17/h1-7,17H,(H,14,15)",LPZAXHCPQIASRA-UHFFFAOYSA-N,C11H9Cl2N3O,269.0123,-,-,Compound_3763,Spectra_3763
3764,NULL,CAS_RN: NULL,N-(4-Chlorobenzyl)methanesulfonamide,CS(=O)(=O)NCC1=CC=C(C=C1)Cl,"InChI=1S/C8H10ClNO2S/c1-13(11,12)10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3",CRYRIYLKDDYXOB-UHFFFAOYSA-N,C8H10ClNO2S,219.0121,-,-,Compound_3764,Spectra_3764
3765,NULL,CAS_RN: NULL,"N1-(3,3,5-Trimethylcyclohexyl)-2-cyanoacetamide",CC1CC(CC(C1)(C)C)NC(=O)CC#N,"InChI=1S/C12H20N2O/c1-9-6-10(8-12(2,3)7-9)14-11(15)4-5-13/h9-10H,4,6-8H2,1-3H3,(H,14,15)",DOQDNMZNLGZKFI-UHFFFAOYSA-N,C12H20N2O,208.1576,-,-,Compound_3765,Spectra_3765
3766,NULL,CAS_RN: NULL,"Ethyl 1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate",CCOC(=O)C1C(N(C(=O)C1=O)C)C2=CC=CC=C2,"InChI=1S/C14H15NO4/c1-3-19-14(18)10-11(9-7-5-4-6-8-9)15(2)13(17)12(10)16/h4-8,10-11H,3H2,1-2H3",KJDJDOWKPSGGBD-UHFFFAOYSA-N,C14H15NO4,261.1001,-,-,Compound_3766,Spectra_3766
3767,NULL,CAS_RN: NULL,"N1-(4-Chloro-2,6-dimethoxyphenyl)-5-oxo-9b-phenyl-2,3,5,9b-tetrahydro-1H-imidazo[2,1-a]isoindole-1-carbothioamide",COC1=CC(=CC(=C1NC(=S)N2CCN3C2(C4=CC=CC=C4C3=O)C5=CC=CC=C5)OC)Cl,"InChI=1S/C25H22ClN3O3S/c1-31-20-14-17(26)15-21(32-2)22(20)27-24(33)29-13-12-28-23(30)18-10-6-7-11-19(18)25(28,29)16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3,(H,27,33)",IVGDUOSZOZATFY-UHFFFAOYSA-N,C25H22ClN3O3S,479.1070,DTXSID60423372,DTXSID60423372,Compound_3767,Spectra_3767
3768,NULL,CAS_RN: NULL,"5-Methyl-2-(morpholinomethyl)thieno[2,3-d]pyrimidin-4(3H)-one",CC1=CSC2=C1C(=O)NC(=N2)CN3CCOCC3,"InChI=1S/C12H15N3O2S/c1-8-7-18-12-10(8)11(16)13-9(14-12)6-15-2-4-17-5-3-15/h7H,2-6H2,1H3,(H,13,14,16)",LQZVDCKECYEXBS-UHFFFAOYSA-N,C12H15N3O2S,265.0885,-,-,Compound_3768,Spectra_3768
3769,15196733,CAS_RN: 15196-73-3,"15-(tert-Butyl)-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine",CC(C)(C)C1=CC2=C(C=C1)OCCOCCOCCOCCO2,"InChI=1S/C18H28O5/c1-18(2,3)15-4-5-16-17(14-15)23-13-11-21-9-7-19-6-8-20-10-12-22-16/h4-5,14H,6-13H2,1-3H3",LNNVNAOXLAULPK-UHFFFAOYSA-N,C18H28O5,324.1937,-,-,Compound_3769,Spectra_3769
3770,NULL,CAS_RN: NULL,"2-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-(3-nitrophenyl)ethan-1-ol",c1cc(cc(c1)N(=O)=O)C(CNCc1ccc2c(c1)OCO2)O,"InChI=1S/C16H16N2O5/c19-14(12-2-1-3-13(7-12)18(20)21)9-17-8-11-4-5-15-16(6-11)23-10-22-15/h1-7,14,17,19H,8-10H2",CWYOKCMZZUYCEO-UHFFFAOYSA-N,C16H16N2O5,316.1059,DTXSID10369711,DTXSID10369711,Compound_3770,Spectra_3770
3771,7682168,CAS_RN: 7682-16-8,2-(Acetylamino)hexanoic acid,CCCCC(C(=O)O)NC(=O)C,"InChI=1S/C8H15NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)",JDMCEGLQFSOMQH-UHFFFAOYSA-N,C8H15NO3,173.1052,DTXSID50369710,DTXSID50369710,Compound_3771,Spectra_3771
3772,NULL,CAS_RN: NULL,"2-{[2,2,2-Trifluoro-1-[(isopropoxycarbonyl)amino]-1-(trifluoromethyl)ethyl]amino}benzoic acid",CC(C)OC(=O)NC(C(F)(F)F)(C(F)(F)F)NC1=CC=CC=C1C(=O)O,"InChI=1S/C14H14F6N2O4/c1-7(2)26-11(25)22-12(13(15,16)17,14(18,19)20)21-9-6-4-3-5-8(9)10(23)24/h3-7,21H,1-2H3,(H,22,25)(H,23,24)",QTRWNZRHWSHUSX-UHFFFAOYSA-N,C14H14F6N2O4,388.0858,-,-,Compound_3772,Spectra_3772
3773,NULL,CAS_RN: NULL,"N-[2-[3,4-Dihydro-2(1H)-isoquinolinyl]-5-(trifluoromethyl)phenyl]benzamide",C1CN(CC2=CC=CC=C21)C3=C(C=C(C=C3)C(F)(F)F)NC(=O)C4=CC=CC=C4,"InChI=1S/C23H19F3N2O/c24-23(25,26)19-10-11-21(28-13-12-16-6-4-5-9-18(16)15-28)20(14-19)27-22(29)17-7-2-1-3-8-17/h1-11,14H,12-13,15H2,(H,27,29)",MKRXGMKTECYPAM-UHFFFAOYSA-N,C23H19F3N2O,396.1449,-,-,Compound_3773,Spectra_3773
3774,NULL,CAS_RN: NULL,N1-(1-Naphthylmethyl)-2-propylaniline,CCCC1=CC=CC=C1NCC2=CC=CC3=CC=CC=C32,"InChI=1S/C20H21N/c1-2-8-17-10-4-6-14-20(17)21-15-18-12-7-11-16-9-3-5-13-19(16)18/h3-7,9-14,21H,2,8,15H2,1H3",PWJCIRQXGRSXJN-UHFFFAOYSA-N,C20H21N,275.1674,-,-,Compound_3774,Spectra_3774
3775,NULL,CAS_RN: NULL,"1-Benzothiophen-2-yl[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methanone",C1CN(CCN(C1)C(=O)C2=CC3=CC=CC=C3S2)C4=NC5=C(S4)C=C(C=C5)Cl,"InChI=1S/C21H18ClN3OS2/c22-15-6-7-16-18(13-15)28-21(23-16)25-9-3-8-24(10-11-25)20(26)19-12-14-4-1-2-5-17(14)27-19/h1-2,4-7,12-13H,3,8-11H2",CXZLPYMOESSCIY-UHFFFAOYSA-N,C21H18ClN3OS2,427.0580,-,-,Compound_3775,Spectra_3775
3776,NULL,CAS_RN: NULL,N1-{1-[2-(Cyclohexylanilino)-2-oxoethyl]-4-piperidyl}benzamide,C1CCC(CC1)N(C2=CC=CC=C2)C(=O)CN3CCC(CC3)NC(=O)C4=CC=CC=C4,"InChI=1S/C26H33N3O2/c30-25(29(23-12-6-2-7-13-23)24-14-8-3-9-15-24)20-28-18-16-22(17-19-28)27-26(31)21-10-4-1-5-11-21/h1-2,4-7,10-13,22,24H,3,8-9,14-20H2,(H,27,31)",XFGDFQQTODYAMQ-UHFFFAOYSA-N,C26H33N3O2,419.2573,-,-,Compound_3776,Spectra_3776
3777,NULL,CAS_RN: NULL,"5-Methyl-N-(1H-1,2,3,4-tetraazol-5-yl)-2-pyrazinecarboxamide",CC1=NC=C(N=C1)C(=O)NC2=NNN=N2,"InChI=1S/C7H7N7O/c1-4-2-9-5(3-8-4)6(15)10-7-11-13-14-12-7/h2-3H,1H3,(H2,10,11,12,13,14,15)",UFRVVLAWGLMXSD-UHFFFAOYSA-N,C7H7N7O,205.0712,-,-,Compound_3777,Spectra_3777
3778,NULL,CAS_RN: NULL,N-[2-(2-Oxo-1-imidazolidinyl)ethyl]-8-quinolinesulfonamide,C1CN(C(=O)N1)CCNS(=O)(=O)C2=CC=CC3=C2N=CC=C3,"InChI=1S/C14H16N4O3S/c19-14-16-7-9-18(14)10-8-17-22(20,21)12-5-1-3-11-4-2-6-15-13(11)12/h1-6,17H,7-10H2,(H,16,19)",YQMPWNYYAYBJKR-UHFFFAOYSA-N,C14H16N4O3S,320.0943,-,-,Compound_3778,Spectra_3778
3779,NULL,CAS_RN: NULL,"2'-({[2-(2-Oxo-1-imidazolidinyl)ethyl]amino}carbonyl)[1,1'-biphenyl]-2-carboxylic acid",C1CN(C(=O)N1)CCNC(=O)C2=CC=CC=C2C3=CC=CC=C3C(=O)O,"InChI=1S/C19H19N3O4/c23-17(20-9-11-22-12-10-21-19(22)26)15-7-3-1-5-13(15)14-6-2-4-8-16(14)18(24)25/h1-8H,9-12H2,(H,20,23)(H,21,26)(H,24,25)",NBQZWSASTCGCDN-UHFFFAOYSA-N,C19H19N3O4,353.1376,-,-,Compound_3779,Spectra_3779
3780,NULL,CAS_RN: NULL,"2-[2-(3-Methoxyphenyl)-2-oxoethylidene]-5-(2-thienylmethylidene)-1,3-thiazolan-4-one",COC1=CC=CC(=C1)C(=O)C=C2NC(=O)C(=CC3=CC=CS3)S2,"InChI=1S/C17H13NO3S2/c1-21-12-5-2-4-11(8-12)14(19)10-16-18-17(20)15(23-16)9-13-6-3-7-22-13/h2-10H,1H3,(H,18,20)/b15-9+,16-10+",RSOPGONWFMZAKH-KAVGSWPWSA-N,C17H13NO3S2,343.0337,DTXSID80383803,DTXSID80383803,Compound_3780,Spectra_3780
3781,NULL,CAS_RN: NULL,2-(Cyclopropylcarbonyl)-3-(2-pyridylamino)acrylonitrile,C1CC1C(=O)C(=CNC2=CC=CC=N2)C#N,"InChI=1S/C12H11N3O/c13-7-10(12(16)9-4-5-9)8-15-11-3-1-2-6-14-11/h1-3,6,8-9H,4-5H2,(H,14,15)/b10-8+",GUJHVNHITJUTSX-CSKARUKUSA-N,C12H11N3O,213.0902,-,-,Compound_3781,Spectra_3781
3782,NULL,CAS_RN: NULL,5-(2-Pyridinyl)-N-{4-[5-(2-thienyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-2-thiophenecarboxamide,C1=CC=NC(=C1)C2=CC=C(S2)C(=O)NC3=CC=C(C=C3)N4C(=CC(=N4)C(F)(F)F)C5=CC=CS5,"InChI=1S/C24H15F3N4OS2/c25-24(26,27)22-14-18(20-5-3-13-33-20)31(30-22)16-8-6-15(7-9-16)29-23(32)21-11-10-19(34-21)17-4-1-2-12-28-17/h1-14H,(H,29,32)",FVNUZZYBXQCYSV-UHFFFAOYSA-N,C24H15F3N4OS2,496.0639,-,-,Compound_3782,Spectra_3782
3783,NULL,CAS_RN: NULL,O1-[4-(tert-Butyl)benzoyl]-2-(2-thienylthio)ethanehydroximamide,CC(C)(C)C1=CC=C(C=C1)C(=O)ON=C(CSC2=CC=CS2)N,"InChI=1S/C17H20N2O2S2/c1-17(2,3)13-8-6-12(7-9-13)16(20)21-19-14(18)11-23-15-5-4-10-22-15/h4-10H,11H2,1-3H3,(H2,18,19)",RWVLQJHPQWGDTC-UHFFFAOYSA-N,C17H20N2O2S2,348.0966,-,-,Compound_3783,Spectra_3783
3784,NULL,CAS_RN: NULL,N-[4-(tert-Butyl)phenyl]-N'-[3-(1H-pyrrol-1-yl)-2-thienyl]urea,CC(C)(C)C1=CC=C(C=C1)NC(=O)NC2=C(C=CS2)N3C=CC=C3,"InChI=1S/C19H21N3OS/c1-19(2,3)14-6-8-15(9-7-14)20-18(23)21-17-16(10-13-24-17)22-11-4-5-12-22/h4-13H,1-3H3,(H2,20,21,23)",RHVPKSRMPNDDTI-UHFFFAOYSA-N,C19H21N3OS,339.1405,-,-,Compound_3784,Spectra_3784
3785,NULL,CAS_RN: NULL,Methyl 3-(2-isobutyrylhydrazino)-4-(propylsulfonyl)thiophene-2-carboxylate,CCCS(=O)(=O)C1=CSC(=C1NNC(=O)C(C)C)C(=O)OC,"InChI=1S/C13H20N2O5S2/c1-5-6-22(18,19)9-7-21-11(13(17)20-4)10(9)14-15-12(16)8(2)3/h7-8,14H,5-6H2,1-4H3,(H,15,16)",LBAOAPWEWGPTKP-UHFFFAOYSA-N,C13H20N2O5S2,348.0814,-,-,Compound_3785,Spectra_3785
3786,NULL,CAS_RN: NULL,5-(tert-Butyl)-N-{4-[(3-chloro-2-fluorobenzyl)sulfanyl]phenyl}-2-methyl-3-furamide,CC1=C(C=C(O1)C(C)(C)C)C(=O)NC2=CC=C(C=C2)SCC3=C(C(=CC=C3)Cl)F,"InChI=1S/C23H23ClFNO2S/c1-14-18(12-20(28-14)23(2,3)4)22(27)26-16-8-10-17(11-9-16)29-13-15-6-5-7-19(24)21(15)25/h5-12H,13H2,1-4H3,(H,26,27)",OOKBMAMPLJDWGV-UHFFFAOYSA-N,C23H23ClFNO2S,431.1122,-,-,Compound_3786,Spectra_3786
3787,NULL,CAS_RN: NULL,O1-(4-Chlorobenzoyl)-2-[(2-furylmethyl)sulfonyl]ethanehydroximamide,C1=COC(=C1)CS(=O)(=O)CC(=NOC(=O)C2=CC=C(C=C2)Cl)N,"InChI=1S/C14H13ClN2O5S/c15-11-5-3-10(4-6-11)14(18)22-17-13(16)9-23(19,20)8-12-2-1-7-21-12/h1-7H,8-9H2,(H2,16,17)",QUIVIFWXRZBHNU-UHFFFAOYSA-N,C14H13ClN2O5S,356.0234,DTXSID50383916,DTXSID50383916,Compound_3787,Spectra_3787
3788,NULL,CAS_RN: NULL,"Methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(2-furyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate",CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=CO3)C4=CC5=C(C=C4)OCC5)C(=O)OC,"InChI=1S/C24H23NO5/c1-13-21(24(27)28-2)22(15-5-6-20-14(10-15)7-9-30-20)23-17(25-13)11-16(12-18(23)26)19-4-3-8-29-19/h3-6,8,10,16,22,25H,7,9,11-12H2,1-2H3",OUIIKVHQFHQMDL-UHFFFAOYSA-N,C24H23NO5,405.1576,-,-,Compound_3788,Spectra_3788
3789,NULL,CAS_RN: NULL,"3-{2-[(4-Chlorophenyl)sulfonyl]ethyl}-1,3-thiazolane-2,4-dione",C1C(=O)N(C(=O)S1)CCS(=O)(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C11H10ClNO4S2/c12-8-1-3-9(4-2-8)19(16,17)6-5-13-10(14)7-18-11(13)15/h1-4H,5-7H2",NVJATTYIGHRAIY-UHFFFAOYSA-N,C11H10ClNO4S2,318.9740,-,-,Compound_3789,Spectra_3789
3790,25770529,CAS_RN: 25770-52-9,4-Methyl-N-(2-quinolinyl)benzenesulfonamide,CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3C=C2,"InChI=1S/C16H14N2O2S/c1-12-6-9-14(10-7-12)21(19,20)18-16-11-8-13-4-2-3-5-15(13)17-16/h2-11H,1H3,(H,17,18)",XFJJGEIKODBFGJ-UHFFFAOYSA-N,C16H14N2O2S,298.0776,-,-,Compound_3790,Spectra_3790
3791,NULL,CAS_RN: NULL,"2-({5-[(2-Oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2-furyl}methyl)-1H-isoindole-1,3(2H)-dione",C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=C(O3)C=C4C5=CC=CC=C5NC4=O,"InChI=1S/C22H14N2O4/c25-20-18(15-5-3-4-8-19(15)23-20)11-13-9-10-14(28-13)12-24-21(26)16-6-1-2-7-17(16)22(24)27/h1-11H,12H2,(H,23,25)",KHKMXHVXIJRXBS-UHFFFAOYSA-N,C22H14N2O4,370.0954,-,-,Compound_3791,Spectra_3791
3792,NULL,CAS_RN: NULL,"1-Acetyl-6,6-dimethyl-3-({2-[(4-methylphenyl)sulfonyl]ethyl}thio)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one",CC1=CC=C(C=C1)S(=O)(=O)CCSC2=C3C(=C(S2)C(=O)C)CC(CC3=O)(C)C,"InChI=1S/C21H24O4S3/c1-13-5-7-15(8-6-13)28(24,25)10-9-26-20-18-16(19(27-20)14(2)22)11-21(3,4)12-17(18)23/h5-8H,9-12H2,1-4H3",LTJVUQAJBRPZNT-UHFFFAOYSA-N,C21H24O4S3,436.0837,-,-,Compound_3792,Spectra_3792
3793,NULL,CAS_RN: NULL,"8-[(4-Fluorophenyl)sulfonyl]-1,4-dioxa-8-azaspiro[4.5]decane",C1CN(CCC12OCCO2)S(=O)(=O)C3=CC=C(C=C3)F,"InChI=1S/C13H16FNO4S/c14-11-1-3-12(4-2-11)20(16,17)15-7-5-13(6-8-15)18-9-10-19-13/h1-4H,5-10H2",DLOGMDXFCZKPKO-UHFFFAOYSA-N,C13H16FNO4S,301.0784,-,-,Compound_3793,Spectra_3793
3794,NULL,CAS_RN: NULL,"3-Acetyl-1,3-thiazolane-2-carbohydrazide",CC(=O)N1CCSC1C(=O)NN,"InChI=1S/C6H11N3O2S/c1-4(10)9-2-3-12-6(9)5(11)8-7/h6H,2-3,7H2,1H3,(H,8,11)",NTUFGOOFRWCMFU-UHFFFAOYSA-N,C6H11N3O2S,189.0572,-,-,Compound_3794,Spectra_3794
3795,NULL,CAS_RN: NULL,"N-(4,6-Dimethyl-2-pyrimidinyl)-4-({[2-(trifluoromethyl)anilino]carbonyl}amino)benzenesulfonamide",CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=CC=C3C(F)(F)F)C,"InChI=1S/C20H18F3N5O3S/c1-12-11-13(2)25-18(24-12)28-32(30,31)15-9-7-14(8-10-15)26-19(29)27-17-6-4-3-5-16(17)20(21,22)23/h3-11H,1-2H3,(H,24,25,28)(H2,26,27,29)",ASMNIDORQILGQG-UHFFFAOYSA-N,C20H18F3N5O3S,465.1082,-,-,Compound_3795,Spectra_3795
3796,NULL,CAS_RN: NULL,"5-({[5-(Trifluoromethyl)-2-pyridyl]sulfonyl}methyl)-2,1,3-benzoxadiazole",C1=CC2=NON=C2C=C1CS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F,"InChI=1S/C13H8F3N3O3S/c14-13(15,16)9-2-4-12(17-6-9)23(20,21)7-8-1-3-10-11(5-8)19-22-18-10/h1-6H,7H2",YEGXTONEGCAZPR-UHFFFAOYSA-N,C13H8F3N3O3S,343.0238,-,-,Compound_3796,Spectra_3796
3797,NULL,CAS_RN: NULL,"5-(5-Amino-1-phenyl-1H-pyrazol-4-yl)-4-(2,4-dichlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione",C1=CC=C(C=C1)N2C(=C(C=N2)C3=NNC(=S)N3C4=C(C=C(C=C4)Cl)Cl)N,"InChI=1S/C17H12Cl2N6S/c18-10-6-7-14(13(19)8-10)24-16(22-23-17(24)26)12-9-21-25(15(12)20)11-4-2-1-3-5-11/h1-9H,20H2,(H,23,26)",FABDHZNNMSHHSK-UHFFFAOYSA-N,C17H12Cl2N6S,402.0221,-,-,Compound_3797,Spectra_3797
3798,NULL,CAS_RN: NULL,"3-[5-(1-Naphthyl)-1,3,4-oxadiazol-2-yl]-5-(2-thienyl)pyridine",C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)C4=CN=CC(=C4)C5=CC=CS5,InChI=1S/C21H13N3OS/c1-2-7-17-14(5-1)6-3-8-18(17)21-24-23-20(25-21)16-11-15(12-22-13-16)19-9-4-10-26-19/h1-13H,YAEXDACPYFYYQG-UHFFFAOYSA-N,C21H13N3OS,355.0779,DTXSID50876772,DTXSID50876772,Compound_3798,Spectra_3798
3799,NULL,CAS_RN: NULL,"4-(Trifluoromethyl)-5,6-dihydrobenzo[H]quinazolin-2-amine",C1CC2=C(C3=CC=CC=C31)N=C(N=C2C(F)(F)F)N,"InChI=1S/C13H10F3N3/c14-13(15,16)11-9-6-5-7-3-1-2-4-8(7)10(9)18-12(17)19-11/h1-4H,5-6H2,(H2,17,18,19)",YARYDFCSJSWYGY-UHFFFAOYSA-N,C13H10F3N3,265.0827,-,-,Compound_3799,Spectra_3799
3800,13640283,CAS_RN: 13640-28-3,3-[Hydroxy(phenyl)methyl]-4-[(1-methyl-1H-imidazol-5-yl)methyl]tetrahydrofuran-2-one,CN1C=NC=C1CC2COC(=O)C2C(C3=CC=CC=C3)O,"InChI=1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3",DZOVBAVEJYPSLL-UHFFFAOYSA-N,C16H18N2O3,286.1317,-,-,Compound_3800,Spectra_3800
3801,NULL,CAS_RN: NULL,4-(4-Chlorophenyl)-N-(2-pyridinylmethyl)cyclohexanecarboxamide,C1CC(CCC1C2=CC=C(C=C2)Cl)C(=O)NCC3=CC=CC=N3,"InChI=1S/C19H21ClN2O/c20-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(23)22-13-18-3-1-2-12-21-18/h1-3,8-12,14,16H,4-7,13H2,(H,22,23)",ZTBLNVDCGDPZJR-UHFFFAOYSA-N,C19H21ClN2O,328.1342,-,-,Compound_3801,Spectra_3801
3802,NULL,CAS_RN: NULL,N-({5-[(2-Chloroanilino)sulfonyl]-2-thienyl}methyl)benzamide,C1=CC=C(C=C1)C(=O)NCC2=CC=C(S2)S(=O)(=O)NC3=CC=CC=C3Cl,"InChI=1S/C18H15ClN2O3S2/c19-15-8-4-5-9-16(15)21-26(23,24)17-11-10-14(25-17)12-20-18(22)13-6-2-1-3-7-13/h1-11,21H,12H2,(H,20,22)",FQZWTAHMMYYNCW-UHFFFAOYSA-N,C18H15ClN2O3S2,406.0213,-,-,Compound_3802,Spectra_3802
3803,84029505,CAS_RN: 84029-50-5,2-{[2-(Aminocarbonyl)-5-ethoxyphenyl]thio}acetic acid,CCOC1=CC(=C(C=C1)C(=O)N)SCC(=O)O,"InChI=1S/C11H13NO4S/c1-2-16-7-3-4-8(11(12)15)9(5-7)17-6-10(13)14/h3-5H,2,6H2,1H3,(H2,12,15)(H,13,14)",XETNLDWLMNXRIA-UHFFFAOYSA-N,C11H13NO4S,255.0565,DTXSID60308039,DTXSID60308039,Compound_3803,Spectra_3803
3804,NULL,CAS_RN: NULL,"4,6-Bis(2-furyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile",C1=COC(=C1)C2=CC(=C(C(=O)N2)C#N)C3=CC=CO3,"InChI=1S/C14H8N2O3/c15-8-10-9(12-3-1-5-18-12)7-11(16-14(10)17)13-4-2-6-19-13/h1-7H,(H,16,17)",ARMMSYKNUYSKMA-UHFFFAOYSA-N,C14H8N2O3,252.0535,-,-,Compound_3804,Spectra_3804
3805,NULL,CAS_RN: NULL,"5-[(4-Methylbenzyl)thio]-1,3,4-thiadiazol-2-amine",CC1=CC=C(C=C1)CSC2=NN=C(S2)N,"InChI=1S/C10H11N3S2/c1-7-2-4-8(5-3-7)6-14-10-13-12-9(11)15-10/h2-5H,6H2,1H3,(H2,11,12)",XWCZGGYKJAEKML-UHFFFAOYSA-N,C10H11N3S2,237.0394,-,-,Compound_3805,Spectra_3805
3806,NULL,CAS_RN: NULL,"5-Thioxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolan-3-one",C1=CC(=CC(=C1)N2C(=O)NNC2=S)C(F)(F)F,"InChI=1S/C9H6F3N3OS/c10-9(11,12)5-2-1-3-6(4-5)15-7(16)13-14-8(15)17/h1-4H,(H,13,16)(H,14,17)",MKUCSZWKTPEFFQ-UHFFFAOYSA-N,C9H6F3N3OS,261.0184,-,-,Compound_3806,Spectra_3806
3807,NULL,CAS_RN: NULL,2-Methyl-N-(2-methyl-6-quinolinyl)-5-phenyl-3-furamide,CC1=NC2=C(C=C1)C=C(C=C2)NC(=O)C3=C(OC(=C3)C4=CC=CC=C4)C,"InChI=1S/C22H18N2O2/c1-14-8-9-17-12-18(10-11-20(17)23-14)24-22(25)19-13-21(26-15(19)2)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,25)",YQLFOAPXWUCTTL-UHFFFAOYSA-N,C22H18N2O2,342.1368,DTXSID20345001,DTXSID20345001,Compound_3807,Spectra_3807
3808,NULL,CAS_RN: NULL,N-(2-Chlorophenyl)-4-(methylsulfonyl)benzamide,CS(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2Cl,"InChI=1S/C14H12ClNO3S/c1-20(18,19)11-8-6-10(7-9-11)14(17)16-13-5-3-2-4-12(13)15/h2-9H,1H3,(H,16,17)",IZWJJDAFDSBMNF-UHFFFAOYSA-N,C14H12ClNO3S,309.0226,-,-,Compound_3808,Spectra_3808
3809,NULL,CAS_RN: NULL,5-Bromo-2-iodobenzene-1-sulfonamide,C1=CC(=C(C=C1Br)S(=O)(=O)N)I,"InChI=1S/C6H5BrINO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)",VDMMQNKGIWVTGX-UHFFFAOYSA-N,C6H5BrINO2S,360.8269,-,-,Compound_3809,Spectra_3809
3810,NULL,CAS_RN: NULL,N1-(4-Chlorophenyl)-2-{amino[5-(trifluoromethyl)-2-pyridyl]methylidene}hydrazine-1-carboxamide,C1=CC(=CC=C1NC(=O)NN=C(C2=NC=C(C=C2)C(F)(F)F)N)Cl,"InChI=1S/C14H11ClF3N5O/c15-9-2-4-10(5-3-9)21-13(24)23-22-12(19)11-6-1-8(7-20-11)14(16,17)18/h1-7H,(H2,19,22)(H2,21,23,24)",DLZDZEQEYUAOBK-UHFFFAOYSA-N,C14H11ClF3N5O,357.0604,-,-,Compound_3810,Spectra_3810
3811,NULL,CAS_RN: NULL,"N1-[3-(Trifluoromethyl)phenyl]-4-(3,5-dichloro-4-pyridyl)piperazine-1-carboxamide",C1CN(CCN1C2=C(C=NC=C2Cl)Cl)C(=O)NC3=CC=CC(=C3)C(F)(F)F,"InChI=1S/C17H15Cl2F3N4O/c18-13-9-23-10-14(19)15(13)25-4-6-26(7-5-25)16(27)24-12-3-1-2-11(8-12)17(20,21)22/h1-3,8-10H,4-7H2,(H,24,27)",SCONTLLRJDLCMW-UHFFFAOYSA-N,C17H15Cl2F3N4O,418.0575,-,-,Compound_3811,Spectra_3811
3812,NULL,CAS_RN: NULL,"N-(2,1,3-Benzoxadiazol-4-yl)-2-(propylsulfanyl)nicotinamide",CCCSC1=C(C=CC=N1)C(=O)NC2=CC=CC3=NON=C32,"InChI=1S/C15H14N4O2S/c1-2-9-22-15-10(5-4-8-16-15)14(20)17-11-6-3-7-12-13(11)19-21-18-12/h3-8H,2,9H2,1H3,(H,17,20)",IFIJKWGUGCTPBY-UHFFFAOYSA-N,C15H14N4O2S,314.0837,-,-,Compound_3812,Spectra_3812
3813,114462770,CAS_RN: 114462-77-0,"Methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylate",COC(=O)CC1=C(N=NN1C2=CC=C(C=C2)Cl)C(=O)OC,"InChI=1S/C13H12ClN3O4/c1-20-11(18)7-10-12(13(19)21-2)15-16-17(10)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3",FVQVKYBLTAVZLW-UHFFFAOYSA-N,C13H12ClN3O4,309.0516,-,-,Compound_3813,Spectra_3813
3814,NULL,CAS_RN: NULL,N1-Imino[5-(trifluoromethyl)-2-pyridyl]methyl-3-(trifluoromethyl)benzamide,C1=CC(=CC(=C1)C(F)(F)F)C(=O)N=C(C2=NC=C(C=C2)C(F)(F)F)N,"InChI=1S/C15H9F6N3O/c16-14(17,18)9-3-1-2-8(6-9)13(25)24-12(22)11-5-4-10(7-23-11)15(19,20)21/h1-7H,(H2,22,24,25)",WFVPMYYGTMFXMH-UHFFFAOYSA-N,C15H9F6N3O,361.0650,-,-,Compound_3814,Spectra_3814
3815,NULL,CAS_RN: NULL,"1,3-Diphenyl-1H-pyrazole-4-carbaldehyde N-(4-oxo-1,3-thiazolan-2-ylidene)hydrazone",C1C(=O)N=C(S1)NN=CC2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C19H15N5OS/c25-17-13-26-19(21-17)22-20-11-15-12-24(16-9-5-2-6-10-16)23-18(15)14-7-3-1-4-8-14/h1-12H,13H2,(H,21,22,25)/b20-11+",WAPONQBNNBVTBP-RGVLZGJSSA-N,C19H15N5OS,361.0997,-,-,Compound_3815,Spectra_3815
3816,NULL,CAS_RN: NULL,2-[4-(Diethylamino)styryl]-5-nitrobenzonitrile,CCN(CC)c1ccc(/C=C/c2ccc(cc2C#N)N(=O)=O)cc1,"InChI=1S/C19H19N3O2/c1-3-21(4-2)18-10-6-15(7-11-18)5-8-16-9-12-19(22(23)24)13-17(16)14-20/h5-13H,3-4H2,1-2H3/b8-5+",IIVJPUYMNRMMPU-VMPITWQZSA-N,C19H19N3O2,321.1477,-,-,Compound_3816,Spectra_3816
3817,NULL,CAS_RN: NULL,N1-[2-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)ethyl]benzamide,C1=CC=C(C=C1)C(=O)NCCSCC2=C(C=C(C=N2)C(F)(F)F)Cl,"InChI=1S/C16H14ClF3N2OS/c17-13-8-12(16(18,19)20)9-22-14(13)10-24-7-6-21-15(23)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,21,23)",DKKSZXAOWOVKQA-UHFFFAOYSA-N,C16H14ClF3N2OS,374.0467,-,-,Compound_3817,Spectra_3817
3818,NULL,CAS_RN: NULL,"2-(1H-Benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide",CC1CCC2=C(C1)SC(=C2C#N)NC(=O)CSC3=NC4=CC=CC=C4N3,"InChI=1S/C19H18N4OS2/c1-11-6-7-12-13(9-20)18(26-16(12)8-11)23-17(24)10-25-19-21-14-4-2-3-5-15(14)22-19/h2-5,11H,6-8,10H2,1H3,(H,21,22)(H,23,24)",FKQROFOMZRFHRF-UHFFFAOYSA-N,C19H18N4OS2,382.0922,-,-,Compound_3818,Spectra_3818
3819,NULL,CAS_RN: NULL,"4-amino-1-phenyl-6-(phenylimino)-1,2,5,6-tetrahydro-1,3,5-triazin-2-one",C1=CC=C(C=C1)NC2=NC(=NC(=O)N2C3=CC=CC=C3)N,"InChI=1S/C15H13N5O/c16-13-18-14(17-11-7-3-1-4-8-11)20(15(21)19-13)12-9-5-2-6-10-12/h1-10H,(H3,16,17,18,19,21)",FQYWKBFQRBNCKL-UHFFFAOYSA-N,C15H13N5O,279.1120,-,-,Compound_3819,Spectra_3819
3820,NULL,CAS_RN: NULL,"N1-(4-Chlorophenyl)-2-({4-methyl-5-[4-(trifluoromethyl)-3-pyridyl]-4H-1,2,4-triazol-3-yl}thio)acetamide",CN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)Cl)C3=C(C=CN=C3)C(F)(F)F,"InChI=1S/C17H13ClF3N5OS/c1-26-15(12-8-22-7-6-13(12)17(19,20)21)24-25-16(26)28-9-14(27)23-11-4-2-10(18)3-5-11/h2-8H,9H2,1H3,(H,23,27)",QOKWICZSWMUOFV-UHFFFAOYSA-N,C17H13ClF3N5OS,427.0481,-,-,Compound_3820,Spectra_3820
3821,NULL,CAS_RN: NULL,"1-({[3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}amino)-4-(4-methylphenyl)tetrahydro-2,5-pyrazinedione",CC1=CC=C(C=C1)N2CC(=O)N(CC2=O)N=CC3=CN(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5,"InChI=1S/C27H22ClN5O2/c1-19-7-13-23(14-8-19)31-17-26(35)33(18-25(31)34)29-15-21-16-32(24-5-3-2-4-6-24)30-27(21)20-9-11-22(28)12-10-20/h2-16H,17-18H2,1H3/b29-15+",NGYKAUYSNYJQEW-WKULSOCRSA-N,C27H22ClN5O2,483.1462,-,-,Compound_3821,Spectra_3821
3822,NULL,CAS_RN: NULL,"1-(Cyclopropylmethyl)-4-[4-(trifluoromethoxy)phenyl]tetrahydropyrazine-2,5-dione",C1CC1CN2CC(=O)N(CC2=O)C3=CC=C(C=C3)OC(F)(F)F,"InChI=1S/C15H15F3N2O3/c16-15(17,18)23-12-5-3-11(4-6-12)20-9-13(21)19(8-14(20)22)7-10-1-2-10/h3-6,10H,1-2,7-9H2",WCBMRBDBZQEBAO-UHFFFAOYSA-N,C15H15F3N2O3,328.1035,-,-,Compound_3822,Spectra_3822
3823,NULL,CAS_RN: NULL,{3-Methyl-5-(5-methylisoxazol-3-yl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}(morpholino)methanone,CC1=CC(=NO1)C2=C(C(=NN2C3=CC=CC(=C3)C(F)(F)F)C)C(=O)N4CCOCC4,"InChI=1S/C20H19F3N4O3/c1-12-10-16(25-30-12)18-17(19(28)26-6-8-29-9-7-26)13(2)24-27(18)15-5-3-4-14(11-15)20(21,22)23/h3-5,10-11H,6-9H2,1-2H3",HCRQQHRFRAQNDE-UHFFFAOYSA-N,C20H19F3N4O3,420.1409,-,-,Compound_3823,Spectra_3823
3824,NULL,CAS_RN: NULL,"1-(2-Fluorophenyl)-4-[(2-thienylmethylene)amino]tetrahydro-2,5-pyrazinedione",C1C(=O)N(CC(=O)N1C2=CC=CC=C2F)N=CC3=CC=CS3,"InChI=1S/C15H12FN3O2S/c16-12-5-1-2-6-13(12)18-9-15(21)19(10-14(18)20)17-8-11-4-3-7-22-11/h1-8H,9-10H2/b17-8+",KKDYBJBWTOAZGO-CAOOACKPSA-N,C15H12FN3O2S,317.0634,-,-,Compound_3824,Spectra_3824
3825,NULL,CAS_RN: NULL,2-{[Carboxy(phenyl)methyl]amino}benzoic acid,C1=CC=C(C=C1)C(C(=O)O)NC2=CC=CC=C2C(=O)O,"InChI=1S/C15H13NO4/c17-14(18)11-8-4-5-9-12(11)16-13(15(19)20)10-6-2-1-3-7-10/h1-9,13,16H,(H,17,18)(H,19,20)",JQTHUVDYBPXSFO-UHFFFAOYSA-N,C15H13NO4,271.0845,-,-,Compound_3825,Spectra_3825
3826,NULL,CAS_RN: NULL,"3-(Allylthio)-5-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-4H-1,2,4-triazole",COC(CN1C(=NN=C1SCC=C)C2=CC=C(C=C2)Cl)OC,"InChI=1S/C15H18ClN3O2S/c1-4-9-22-15-18-17-14(11-5-7-12(16)8-6-11)19(15)10-13(20-2)21-3/h4-8,13H,1,9-10H2,2-3H3",DVZHNMWMBDTZIF-UHFFFAOYSA-N,C15H18ClN3O2S,339.0808,-,-,Compound_3826,Spectra_3826
3827,NULL,CAS_RN: NULL,Ethyl 4-chloro-3-[(hydrazinocarbothioyl)amino]benzoate,CCOC(=O)C1=CC(=C(C=C1)Cl)NC(=S)NN,"InChI=1S/C10H12ClN3O2S/c1-2-16-9(15)6-3-4-7(11)8(5-6)13-10(17)14-12/h3-5H,2,12H2,1H3,(H2,13,14,17)",MMBCDWKVAIQWBP-UHFFFAOYSA-N,C10H12ClN3O2S,273.0339,-,-,Compound_3827,Spectra_3827
3828,NULL,CAS_RN: NULL,"1,4-Bis(3-methyl-2-phenylmorpholino)butane-1,4-dione",CC1C(OCCN1C(=O)CCC(=O)N2CCOC(C2C)C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C26H32N2O4/c1-19-25(21-9-5-3-6-10-21)31-17-15-27(19)23(29)13-14-24(30)28-16-18-32-26(20(28)2)22-11-7-4-8-12-22/h3-12,19-20,25-26H,13-18H2,1-2H3",TVNQPXYDUXKBNI-UHFFFAOYSA-N,C26H32N2O4,436.2362,-,-,Compound_3828,Spectra_3828
3829,NULL,CAS_RN: NULL,"2,4-Dimethyl-5-[(2-methylbenzyl)thio]pyrimidine",CC1=CC=CC=C1CSC2=CN=C(N=C2C)C,"InChI=1S/C14H16N2S/c1-10-6-4-5-7-13(10)9-17-14-8-15-12(3)16-11(14)2/h4-8H,9H2,1-3H3",NSAFGLSCXUCODH-UHFFFAOYSA-N,C14H16N2S,244.1034,-,-,Compound_3829,Spectra_3829
3830,NULL,CAS_RN: NULL,"2-(1,3-Dioxo-2,3-dihydro-1H-inden-2-yliden)-2-[(3-pyridylmethyl)amino]acetonitrile",C1=CC=C2C(=C1)C(=O)C(=C(C#N)NCC3=CN=CC=C3)C2=O,"InChI=1S/C17H11N3O2/c18-8-14(20-10-11-4-3-7-19-9-11)15-16(21)12-5-1-2-6-13(12)17(15)22/h1-7,9,20H,10H2",KYACXMGZWDQHOZ-UHFFFAOYSA-N,C17H11N3O2,289.0851,-,-,Compound_3830,Spectra_3830
3831,NULL,CAS_RN: NULL,"N5,N5-Dimethyl-3-phenyl-1,2,4-thiadiazol-5-amine",CN(C)C1=NC(=NS1)C2=CC=CC=C2,"InChI=1S/C10H11N3S/c1-13(2)10-11-9(12-14-10)8-6-4-3-5-7-8/h3-7H,1-2H3",WJSYQWGVCFCCKI-UHFFFAOYSA-N,C10H11N3S,205.0674,-,-,Compound_3831,Spectra_3831
3832,NULL,CAS_RN: NULL,"3-Benzoyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazin-4-one",C1=CC=C(C=C1)C(=O)C2=NN(C=CC2=O)C3=CC=C(C=C3)C(F)(F)F,"InChI=1S/C18H11F3N2O2/c19-18(20,21)13-6-8-14(9-7-13)23-11-10-15(24)16(22-23)17(25)12-4-2-1-3-5-12/h1-11H",GSXCOGAWVBOFPW-UHFFFAOYSA-N,C18H11F3N2O2,344.0773,DTXSID00381245,DTXSID00381245,Compound_3832,Spectra_3832
3833,NULL,CAS_RN: NULL,"5-(2-Nitroprop-1-enyl)-1,3-benzodioxole",C/C(=C\c1ccc2c(c1)OCO2)/N(=O)=O,"InChI=1S/C10H9NO4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-5H,6H2,1H3/b7-4+",CCEVJKZHAJJQJR-QPJJXVBHSA-N,C10H9NO4,207.0532,-,-,Compound_3833,Spectra_3833
3834,NULL,CAS_RN: NULL,N'1-[(4-Oxo-4H-chromen-3-yl)methylidene]-3-(4-hydroxyphenyl)propanohydrazide,C1=CC=C2C(=C1)C(=O)C(=CO2)C=NNC(=O)CCC3=CC=C(C=C3)O,"InChI=1S/C19H16N2O4/c22-15-8-5-13(6-9-15)7-10-18(23)21-20-11-14-12-25-17-4-2-1-3-16(17)19(14)24/h1-6,8-9,11-12,22H,7,10H2,(H,21,23)/b20-11+",TTYAJTCHBAXHGP-RGVLZGJSSA-N,C19H16N2O4,336.1110,-,-,Compound_3834,Spectra_3834
3835,NULL,CAS_RN: NULL,"2-[1-(2,6-Dichlorophenyl)-2-nitroethyl]indane-1,3-dione",c1ccc2c(c1)C(=O)C(C(CN(=O)=O)c1c(cccc1Cl)Cl)C2=O,"InChI=1S/C17H11Cl2NO4/c18-12-6-3-7-13(19)14(12)11(8-20(23)24)15-16(21)9-4-1-2-5-10(9)17(15)22/h1-7,11,15H,8H2",FICXBPUIGVMZKE-UHFFFAOYSA-N,C17H11Cl2NO4,363.0065,-,-,Compound_3835,Spectra_3835
3836,NULL,CAS_RN: NULL,O2-[(5-Methyl-3-phenylisoxazol-4-yl)carbonyl]-5-nitrofuran-2-carbohydroximamide,Cc1c(c(c2ccccc2)no1)C(=O)ON=C(c1ccc(N(=O)=O)o1)N,"InChI=1S/C16H12N4O6/c1-9-13(14(18-25-9)10-5-3-2-4-6-10)16(21)26-19-15(17)11-7-8-12(24-11)20(22)23/h2-8H,1H3,(H2,17,19)",OQKXCADKZOYPNT-UHFFFAOYSA-N,C16H12N4O6,356.0757,-,-,Compound_3836,Spectra_3836
3837,NULL,CAS_RN: NULL,"N4-(2-Thienylmethyl)-2-(2,6-dichlorobenzyl)-1,3-thiazole-4-carboxamide",C1=CC(=C(C(=C1)Cl)CC2=NC(=CS2)C(=O)NCC3=CC=CS3)Cl,"InChI=1S/C16H12Cl2N2OS2/c17-12-4-1-5-13(18)11(12)7-15-20-14(9-23-15)16(21)19-8-10-3-2-6-22-10/h1-6,9H,7-8H2,(H,19,21)",NFQBECYKFWDRLL-UHFFFAOYSA-N,C16H12Cl2N2OS2,381.9768,-,-,Compound_3837,Spectra_3837
3838,NULL,CAS_RN: NULL,"5-(2-Pyridyl)-2,3-dihydro-1,3,4-thiadiazole-2-thione",C1=CC=NC(=C1)C2=NNC(=S)S2,"InChI=1S/C7H5N3S2/c11-7-10-9-6(12-7)5-3-1-2-4-8-5/h1-4H,(H,10,11)",NURSZUJTABWSTA-UHFFFAOYSA-N,C7H5N3S2,194.9925,-,-,Compound_3838,Spectra_3838
3839,NULL,CAS_RN: NULL,"4-(4-Chlorobenzylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-(methylthio)-4,5-dihydro-1H-imidazol-5-one",CSC1=NC(=CC2=CC=C(C=C2)Cl)C(=O)N1CCC3=CNC4=CC=CC=C43,"InChI=1S/C21H18ClN3OS/c1-27-21-24-19(12-14-6-8-16(22)9-7-14)20(26)25(21)11-10-15-13-23-18-5-3-2-4-17(15)18/h2-9,12-13,23H,10-11H2,1H3/b19-12-",YVCYCTOJZJHTEZ-UNOMPAQXSA-N,C21H18ClN3OS,395.0859,-,-,Compound_3839,Spectra_3839
3840,637015806,CAS_RN: 637015-80-6,"2-[4-(3,4-Dichlorophenyl)-1,3-thiazol-2-yl]acetonitrile",C1=CC(=C(C=C1C2=CSC(=N2)CC#N)Cl)Cl,"InChI=1S/C11H6Cl2N2S/c12-8-2-1-7(5-9(8)13)10-6-16-11(15-10)3-4-14/h1-2,5-6H,3H2",QUKXPETXDIENML-UHFFFAOYSA-N,C11H6Cl2N2S,267.9629,-,-,Compound_3840,Spectra_3840
3841,NULL,CAS_RN: NULL,"2-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)benzyl 4-(tert-butyl)benzoate",CC1(COC(=N1)C2=CC=CC=C2COC(=O)C3=CC=C(C=C3)C(C)(C)C)C,"InChI=1S/C23H27NO3/c1-22(2,3)18-12-10-16(11-13-18)21(25)26-14-17-8-6-7-9-19(17)20-24-23(4,5)15-27-20/h6-13H,14-15H2,1-5H3",DUJQMVHISMNNPF-UHFFFAOYSA-N,C23H27NO3,365.1991,DTXSID40232909,DTXSID40232909,Compound_3841,Spectra_3841
3842,NULL,CAS_RN: NULL,"2-{4-[4-(2,4-Dimethylphenyl)-1,3-thiazol-2-yl]phenoxy}-5-(trifluoromethyl)pyridine",CC1=CC(=C(C=C1)C2=CSC(=N2)C3=CC=C(C=C3)OC4=NC=C(C=C4)C(F)(F)F)C,"InChI=1S/C23H17F3N2OS/c1-14-3-9-19(15(2)11-14)20-13-30-22(28-20)16-4-7-18(8-5-16)29-21-10-6-17(12-27-21)23(24,25)26/h3-13H,1-2H3",TZBFAVHXBMDFJY-UHFFFAOYSA-N,C23H17F3N2OS,426.1014,-,-,Compound_3842,Spectra_3842
3843,NULL,CAS_RN: NULL,3-(4-Chloro-1-methyl-1H-pyrazol-3-yl)-2-cyanoacrylamide,CN1C=C(C(=N1)C=C(C#N)C(=O)N)Cl,"InChI=1S/C8H7ClN4O/c1-13-4-6(9)7(12-13)2-5(3-10)8(11)14/h2,4H,1H3,(H2,11,14)/b5-2+",OJTSYSZUJDWOAO-GORDUTHDSA-N,C8H7ClN4O,210.0308,-,-,Compound_3843,Spectra_3843
3844,14108760,CAS_RN: 14108-76-0,Ethyl 2-(4-iodoanilino)acetate,CCOC(=O)CNC1=CC=C(C=C1)I,"InChI=1S/C10H12INO2/c1-2-14-10(13)7-12-9-5-3-8(11)4-6-9/h3-6,12H,2,7H2,1H3",VEMDCCDETKYAEB-UHFFFAOYSA-N,C10H12INO2,304.9913,-,-,Compound_3844,Spectra_3844
3845,NULL,CAS_RN: NULL,"3-Nitro-2,6-dipiperidinopyridine",C1CCN(CC1)c1ccc(c(n1)N1CCCCC1)N(=O)=O,"InChI=1S/C15H22N4O2/c20-19(21)13-7-8-14(17-9-3-1-4-10-17)16-15(13)18-11-5-2-6-12-18/h7-8H,1-6,9-12H2",BTDRVZHFTKDTHS-UHFFFAOYSA-N,C15H22N4O2,290.1743,-,-,Compound_3845,Spectra_3845
3846,33252630,CAS_RN: 33252-63-0,"5-(Trifluoromethyl)-1,2-dihydropyridin-2-one",C1=CC(=O)NC=C1C(F)(F)F,"InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)",BYRJSCNPUHYZQE-UHFFFAOYSA-N,C6H4F3NO,163.0245,-,-,Compound_3846,Spectra_3846
3847,NULL,CAS_RN: NULL,"[4-(4-Chlorobenzoyl)piperidino][2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanone",COC1=CC(=CC(=C1C(=O)N2CCC(CC2)C(=O)C3=CC=C(C=C3)Cl)C(F)(F)F)C(F)(F)F,"InChI=1S/C22H18ClF6NO3/c1-33-17-11-14(21(24,25)26)10-16(22(27,28)29)18(17)20(32)30-8-6-13(7-9-30)19(31)12-2-4-15(23)5-3-12/h2-5,10-11,13H,6-9H2,1H3",INDUBZBNRGCVBU-UHFFFAOYSA-N,C22H18ClF6NO3,493.0879,-,-,Compound_3847,Spectra_3847
3848,NULL,CAS_RN: NULL,"4-(5-{[4-(3,5-Dichloro-4-pyridinyl)piperazino]sulfonyl}-2-pyridinyl)morpholine",C1CN(CCN1C2=C(C=NC=C2Cl)Cl)S(=O)(=O)C3=CN=C(C=C3)N4CCOCC4,"InChI=1S/C18H21Cl2N5O3S/c19-15-12-21-13-16(20)18(15)24-3-5-25(6-4-24)29(26,27)14-1-2-17(22-11-14)23-7-9-28-10-8-23/h1-2,11-13H,3-10H2",UCFBTOZKKSODCM-UHFFFAOYSA-N,C18H21Cl2N5O3S,457.0742,-,-,Compound_3848,Spectra_3848
3849,NULL,CAS_RN: NULL,N1-Phenyl-2-[(4-bromo-1H-pyrazol-5-yl)methylidene]hydrazine-1-carbothioamide,c1ccc(cc1)NC(=S)N/N=C/c2c(cn[nH]2)Br,"InChI=1S/C11H10BrN5S/c12-9-6-13-16-10(9)7-14-17-11(18)15-8-4-2-1-3-5-8/h1-7H,(H,13,16)(H2,15,17,18)/b14-7+",RZDOAEYLBBUURZ-VGOFMYFVSA-N,C11H10BrN5S,322.9840,-,-,Compound_3849,Spectra_3849
3850,NULL,CAS_RN: NULL,"5-(4-Methoxyphenyl)-N-[(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-1,3-oxazole-4-carboxamide",CC1=NN(N=C1CNC(=O)C2=C(OC=N2)C3=CC=C(C=C3)OC)C4=CC=CC=C4,"InChI=1S/C21H19N5O3/c1-14-18(25-26(24-14)16-6-4-3-5-7-16)12-22-21(27)19-20(29-13-23-19)15-8-10-17(28-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,22,27)",XQSPWVRPKGJIDF-UHFFFAOYSA-N,C21H19N5O3,389.1488,-,-,Compound_3850,Spectra_3850
3851,NULL,CAS_RN: NULL,"2-{2-[2-(2,2,2-Trifluoroethoxy)-5-(trifluoromethyl)phenyl]hydrazono}cyclohexane-1,3-dione",C1CC(=O)C(=NNC2=C(C=CC(=C2)C(F)(F)F)OCC(F)(F)F)C(=O)C1,"InChI=1S/C15H12F6N2O3/c16-14(17,18)7-26-12-5-4-8(15(19,20)21)6-9(12)22-23-13-10(24)2-1-3-11(13)25/h4-6,22H,1-3,7H2",DBMINRRWZGUOKN-UHFFFAOYSA-N,C15H12F6N2O3,382.0752,DTXSID60385022,DTXSID60385022,Compound_3851,Spectra_3851
3852,NULL,CAS_RN: NULL,"N4-(5-Fluoro-4-imino-3,4-dihydroquinazolin-3-yl)isonicotinamide",C1=CC2=C(C(=C1)F)C(=N)N(C=N2)NC(=O)C3=CC=NC=C3,"InChI=1S/C14H10FN5O/c15-10-2-1-3-11-12(10)13(16)20(8-18-11)19-14(21)9-4-6-17-7-5-9/h1-8,16H,(H,19,21)",IJOICRJECZOHNZ-UHFFFAOYSA-N,C14H10FN5O,283.0869,-,-,Compound_3852,Spectra_3852
3853,NULL,CAS_RN: NULL,"N-(3,5-Dimethyl-4-isoxazolyl)-N'-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}urea",CC1=CC(=C(O1)C(F)(F)F)CNC(=O)NC2=C(ON=C2C)C,"InChI=1S/C13H14F3N3O3/c1-6-4-9(11(21-6)13(14,15)16)5-17-12(20)18-10-7(2)19-22-8(10)3/h4H,5H2,1-3H3,(H2,17,18,20)",ZHGDCVHWCPRGGA-UHFFFAOYSA-N,C13H14F3N3O3,317.0987,-,-,Compound_3853,Spectra_3853
3854,NULL,CAS_RN: NULL,"6-Amino-4-(methylthio)-2-thioxo-1,2-dihydropyridine-3,5-dicarbonitrile",CSC1=C(C(=S)NC(=C1C#N)N)C#N,"InChI=1S/C8H6N4S2/c1-14-6-4(2-9)7(11)12-8(13)5(6)3-10/h1H3,(H3,11,12,13)",MTXHTSWJCCMDRH-UHFFFAOYSA-N,C8H6N4S2,222.0034,-,-,Compound_3854,Spectra_3854
3855,NULL,CAS_RN: NULL,"Ethyl 1-(3,5-dichlorophenyl)-5-(2-pyridylthio)-1H-1,2,3-triazole-4-carboxylate",CCOC(=O)C1=C(N(N=N1)C2=CC(=CC(=C2)Cl)Cl)SC3=CC=CC=N3,"InChI=1S/C16H12Cl2N4O2S/c1-2-24-16(23)14-15(25-13-5-3-4-6-19-13)22(21-20-14)12-8-10(17)7-11(18)9-12/h3-9H,2H2,1H3",VEBUQNMQOWOKNA-UHFFFAOYSA-N,C16H12Cl2N4O2S,394.0058,-,-,Compound_3855,Spectra_3855
3856,NULL,CAS_RN: NULL,2-({4-[(4-Bromophenyl)thio]-3-nitrobenzyl}amino)propanoic acid,CC(C(=O)O)NCc1ccc(c(c1)N(=O)=O)Sc1ccc(cc1)Br,"InChI=1S/C16H15BrN2O4S/c1-10(16(20)21)18-9-11-2-7-15(14(8-11)19(22)23)24-13-5-3-12(17)4-6-13/h2-8,10,18H,9H2,1H3,(H,20,21)",LHGLISWQNAPAER-UHFFFAOYSA-N,C16H15BrN2O4S,409.9936,-,-,Compound_3856,Spectra_3856
3857,NULL,CAS_RN: NULL,"5-Chloro-N,6-dimethyl-2-pyridin-2-ylpyrimidin-4-amine",CC1=C(C(=NC(=N1)C2=CC=CC=N2)NC)Cl,"InChI=1S/C11H11ClN4/c1-7-9(12)11(13-2)16-10(15-7)8-5-3-4-6-14-8/h3-6H,1-2H3,(H,13,15,16)",XQVVWZJJBRCXOY-UHFFFAOYSA-N,C11H11ClN4,234.0672,-,-,Compound_3857,Spectra_3857
3858,NULL,CAS_RN: NULL,"1,1,1,5,5,5-Hexafluoro-4-[2-(4-nitrophenyl)hydrazono]pentan-2-one",c1cc(ccc1N/N=C(/CC(=O)C(F)(F)F)\C(F)(F)F)N(=O)=O,"InChI=1S/C11H7F6N3O3/c12-10(13,14)8(5-9(21)11(15,16)17)19-18-6-1-3-7(4-2-6)20(22)23/h1-4,18H,5H2/b19-8-",CSONMDYYQYQQAZ-UWVJOHFNSA-N,C11H7F6N3O3,343.0392,-,-,Compound_3858,Spectra_3858
3859,55314164,CAS_RN: 55314-16-4,3-(Dimethylamino)-1-(3-pyridyl)prop-2-en-1-one,CN(C)C=CC(=O)C1=CN=CC=C1,"InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3/b7-5+",MZLRFUCMBQWLNV-FNORWQNLSA-N,C10H12N2O,176.0950,-,-,Compound_3859,Spectra_3859
3860,NULL,CAS_RN: NULL,4-Amino-N'-hydroxypyrimidine-5-carboximidamide,C1=C(C(=NC=N1)N)C(=NO)N,"InChI=1S/C5H7N5O/c6-4-3(5(7)10-11)1-8-2-9-4/h1-2,11H,(H2,7,10)(H2,6,8,9)",DZDICULWHSCYPT-UHFFFAOYSA-N,C5H7N5O,153.0651,-,-,Compound_3860,Spectra_3860
3861,NULL,CAS_RN: NULL,4-Phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide,C1=CC=C(C=C1)C2=C(SC(=C2)C(=S)N)C(F)(F)F,"InChI=1S/C12H8F3NS2/c13-12(14,15)10-8(6-9(18-10)11(16)17)7-4-2-1-3-5-7/h1-6H,(H2,16,17)",DRTYFPHIADZSGI-UHFFFAOYSA-N,C12H8F3NS2,287.0050,-,-,Compound_3861,Spectra_3861
3862,NULL,CAS_RN: NULL,"2-{2-[4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl]hydrazono}-2-(methylsulfonyl)acetonitrile",CC1=CC(=NN1C2=CC=C(C=C2)NN=C(C#N)S(=O)(=O)C)C,"InChI=1S/C14H15N5O2S/c1-10-8-11(2)19(18-10)13-6-4-12(5-7-13)16-17-14(9-15)22(3,20)21/h4-8,16H,1-3H3/b17-14+",MUCAPFNZWVFEJC-SAPNQHFASA-N,C14H15N5O2S,317.0946,-,-,Compound_3862,Spectra_3862
3863,NULL,CAS_RN: NULL,Quinol-8-yl 5-isoxazol-5-ylthiophene-2-sulfonate,C1=CC2=C(C(=C1)OS(=O)(=O)C3=CC=C(S3)C4=CC=NO4)N=CC=C2,"InChI=1S/C16H10N2O4S2/c19-24(20,15-7-6-14(23-15)12-8-10-18-21-12)22-13-5-1-3-11-4-2-9-17-16(11)13/h1-10H",CAECMKCWICNIPV-UHFFFAOYSA-N,C16H10N2O4S2,358.0082,DTXSID10308049,DTXSID10308049,Compound_3863,Spectra_3863
3864,NULL,CAS_RN: NULL,"5-Isoxazol-5-yl-3-[(3-thienylsulfonyl)methyl]-1,2,4-oxadiazole",C1=CSC=C1S(=O)(=O)CC2=NOC(=N2)C3=CC=NO3,"InChI=1S/C10H7N3O4S2/c14-19(15,7-2-4-18-5-7)6-9-12-10(17-13-9)8-1-3-11-16-8/h1-5H,6H2",AQFCQJNWCPUHIU-UHFFFAOYSA-N,C10H7N3O4S2,296.9878,-,-,Compound_3864,Spectra_3864
3865,NULL,CAS_RN: NULL,"1-(3,4-Dimethylthieno[2,3-b]thiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione",CC1=CSC2=C1C(=C(S2)C(=O)CC(=O)C(F)(F)F)C,"InChI=1S/C12H9F3O2S2/c1-5-4-18-11-9(5)6(2)10(19-11)7(16)3-8(17)12(13,14)15/h4H,3H2,1-2H3",PSBOUGLMMMITRO-UHFFFAOYSA-N,C12H9F3O2S2,305.9996,-,-,Compound_3865,Spectra_3865
3866,NULL,CAS_RN: NULL,"5-({[5-(tert-Butyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-[3-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazole",CC(C)(C)C1=NC(=NN1)SCC2=NC(=NO2)C3=CC(=CC=C3)N4C=CC=C4,"InChI=1S/C19H20N6OS/c1-19(2,3)17-21-18(23-22-17)27-12-15-20-16(24-26-15)13-7-6-8-14(11-13)25-9-4-5-10-25/h4-11H,12H2,1-3H3,(H,21,22,23)",FCTNMRJFMXDDSC-UHFFFAOYSA-N,C19H20N6OS,380.1419,-,-,Compound_3866,Spectra_3866
3867,NULL,CAS_RN: NULL,"4-(Trifluoromethyl)benzaldehyde 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazone",C1=CC(=CC=C1C=NNC2=C(C=C(C=C2Cl)C(F)(F)F)Cl)C(F)(F)F,"InChI=1S/C15H8Cl2F6N2/c16-11-5-10(15(21,22)23)6-12(17)13(11)25-24-7-8-1-3-9(4-2-8)14(18,19)20/h1-7,25H/b24-7+",BRQJLDBHQBWVPD-HCBMXOAHSA-N,C15H8Cl2F6N2,399.9969,-,-,Compound_3867,Spectra_3867
3868,NULL,CAS_RN: NULL,N'-{[5-(2-Thienyl)-2-thienylcarbonyl]oxy}-3-(trifluoromethyl)benzenecarboximidamide,C1=CC(=CC(=C1)C(F)(F)F)C(=NOC(=O)C2=CC=C(S2)C3=CC=CS3)N,"InChI=1S/C17H11F3N2O2S2/c18-17(19,20)11-4-1-3-10(9-11)15(21)22-24-16(23)14-7-6-13(26-14)12-5-2-8-25-12/h1-9H,(H2,21,22)",BPAODJMFXDDVSH-UHFFFAOYSA-N,C17H11F3N2O2S2,396.0214,-,-,Compound_3868,Spectra_3868
3869,NULL,CAS_RN: NULL,"N'5-(4-Chlorobenzoyl)-4-methyl-2-(2-thienyl)-1,3-thiazole-5-carbohydrazide",CC1=C(SC(=N1)C2=CC=CS2)C(=O)NNC(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C16H12ClN3O2S2/c1-9-13(24-16(18-9)12-3-2-8-23-12)15(22)20-19-14(21)10-4-6-11(17)7-5-10/h2-8H,1H3,(H,19,21)(H,20,22)",VGHZYTLRPITMRF-UHFFFAOYSA-N,C16H12ClN3O2S2,377.0059,-,-,Compound_3869,Spectra_3869
3870,NULL,CAS_RN: NULL,"2-(2-Methyl-1,3-thiazol-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole",CC1=NC(=CS1)C2=NN=C(O2)C3=CC=C(C=C3)C(F)(F)F,"InChI=1S/C13H8F3N3OS/c1-7-17-10(6-21-7)12-19-18-11(20-12)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3",IWRLZEPNWRBPJT-UHFFFAOYSA-N,C13H8F3N3OS,311.0340,-,-,Compound_3870,Spectra_3870
3871,NULL,CAS_RN: NULL,5-Nitro-2-(2-thienylthio)benzoic acid,c1cc(sc1)Sc1ccc(cc1C(=O)O)N(=O)=O,"InChI=1S/C11H7NO4S2/c13-11(14)8-6-7(12(15)16)3-4-9(8)18-10-2-1-5-17-10/h1-6H,(H,13,14)",PBQGICMIRXZYKM-UHFFFAOYSA-N,C11H7NO4S2,280.9816,-,-,Compound_3871,Spectra_3871
3872,NULL,CAS_RN: NULL,Methyl 3-methyl-1-(4-methylbenzoyl)-5-(5-methylisoxazol-3-yl)-1H-pyrazole-4-carboxylate,CC1=CC=C(C=C1)C(=O)N2C(=C(C(=N2)C)C(=O)OC)C3=NOC(=C3)C,"InChI=1S/C18H17N3O4/c1-10-5-7-13(8-6-10)17(22)21-16(14-9-11(2)25-20-14)15(12(3)19-21)18(23)24-4/h5-9H,1-4H3",PYPNEKJQGFOAJU-UHFFFAOYSA-N,C18H17N3O4,339.1219,-,-,Compound_3872,Spectra_3872
3873,NULL,CAS_RN: NULL,"4-[3-(5-Oxo-2,3-dihydro-5H-pyrimido[2,1-b][1,3]thiazol-6-yl)-1,2,4-oxadiazol-5-yl]butanoic acid",C1CSC2=NC=C(C(=O)N21)C3=NOC(=N3)CCCC(=O)O,"InChI=1S/C12H12N4O4S/c17-9(18)3-1-2-8-14-10(15-20-8)7-6-13-12-16(11(7)19)4-5-21-12/h6H,1-5H2,(H,17,18)",IGDNZDPCHBJZSV-UHFFFAOYSA-N,C12H12N4O4S,308.0579,-,-,Compound_3873,Spectra_3873
3874,NULL,CAS_RN: NULL,"N-Piperidino-N'-{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}urea",C1CCN(CC1)NC(=O)NC2=NC(=NO2)C3=CC=C(C=C3)OC(F)(F)F,"InChI=1S/C15H16F3N5O3/c16-15(17,18)25-11-6-4-10(5-7-11)12-19-14(26-22-12)20-13(24)21-23-8-2-1-3-9-23/h4-7H,1-3,8-9H2,(H2,19,20,21,22,24)",FGKTUBNABNGPOY-UHFFFAOYSA-N,C15H16F3N5O3,371.1205,-,-,Compound_3874,Spectra_3874
3875,NULL,CAS_RN: NULL,N1-Propyl-2-(2-thienylcarbonyl)hydrazine-1-carboxamide,CCCNC(=O)NNC(=O)C1=CC=CS1,"InChI=1S/C9H13N3O2S/c1-2-5-10-9(14)12-11-8(13)7-4-3-6-15-7/h3-4,6H,2,5H2,1H3,(H,11,13)(H2,10,12,14)",NXKLNOGCVXHADG-UHFFFAOYSA-N,C9H13N3O2S,227.0728,-,-,Compound_3875,Spectra_3875
3876,NULL,CAS_RN: NULL,"N4,5-Diphenyl-1,3-oxazole-4-carboxamide",C1=CC=C(C=C1)C2=C(N=CO2)C(=O)NC3=CC=CC=C3,"InChI=1S/C16H12N2O2/c19-16(18-13-9-5-2-6-10-13)14-15(20-11-17-14)12-7-3-1-4-8-12/h1-11H,(H,18,19)",QZHYXBRLJHISAC-UHFFFAOYSA-N,C16H12N2O2,264.0899,DTXSID50369735,DTXSID50369735,Compound_3876,Spectra_3876
3877,NULL,CAS_RN: NULL,"O1-[4-(Trifluoromethoxy)benzoyl]-2-(3-cyclopropyl-3H-imidazo[4,5-b]pyridin-2-yl)ethanehydroximamide",C1CC1N2C(=NC3=C2N=CC=C3)CC(=NOC(=O)C4=CC=C(C=C4)OC(F)(F)F)N,"InChI=1S/C19H16F3N5O3/c20-19(21,22)29-13-7-3-11(4-8-13)18(28)30-26-15(23)10-16-25-14-2-1-9-24-17(14)27(16)12-5-6-12/h1-4,7-9,12H,5-6,10H2,(H2,23,26)",ZTRHHDUPBPMVOA-UHFFFAOYSA-N,C19H16F3N5O3,419.1205,-,-,Compound_3877,Spectra_3877
3878,NULL,CAS_RN: NULL,"4-(Dimethylamino)-3-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}but-3-en-2-one",CC(=O)C(=CN(C)C)SC1=NN=C(N1C)C(F)(F)F,"InChI=1S/C10H13F3N4OS/c1-6(18)7(5-16(2)3)19-9-15-14-8(17(9)4)10(11,12)13/h5H,1-4H3/b7-5+",DAADIOHTLFZICI-FNORWQNLSA-N,C10H13F3N4OS,294.0762,DTXSID70352003,DTXSID70352003,Compound_3878,Spectra_3878
3879,NULL,CAS_RN: NULL,"Ethyl thieno[3',2' 4,5]imidazo[2,1-b][1,3]thiazole-2-carboxylate",CCOC(=O)C1=CC2=C(S1)N3C=CSC3=N2,"InChI=1S/C10H8N2O2S2/c1-2-14-9(13)7-5-6-8(16-7)12-3-4-15-10(12)11-6/h3-5H,2H2,1H3",YMNUIDSWHQGQRC-UHFFFAOYSA-N,C10H8N2O2S2,252.0027,-,-,Compound_3879,Spectra_3879
3880,NULL,CAS_RN: NULL,"4-[(3-Chlorobenzyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid",C1=CC(=CC(=C1)Cl)CNC(=O)C(C(C(=O)O)(F)F)(F)F,"InChI=1S/C11H8ClF4NO3/c12-7-3-1-2-6(4-7)5-17-8(18)10(13,14)11(15,16)9(19)20/h1-4H,5H2,(H,17,18)(H,19,20)",ROWVCMHQAVXBKO-UHFFFAOYSA-N,C11H8ClF4NO3,313.0129,-,-,Compound_3880,Spectra_3880
3881,NULL,CAS_RN: NULL,"2-[4-(1-Adamantyl)-1,3-thiazol-2-yl]pyrazine",C1C2CC3CC1CC(C2)(C3)C4=CSC(=N4)C5=NC=CN=C5,"InChI=1S/C17H19N3S/c1-2-19-14(9-18-1)16-20-15(10-21-16)17-6-11-3-12(7-17)5-13(4-11)8-17/h1-2,9-13H,3-8H2",FUCPNBXSCWSUJL-UHFFFAOYSA-N,C17H19N3S,297.1300,-,-,Compound_3881,Spectra_3881
3882,NULL,CAS_RN: NULL,"4-Oxo-6-(3-pyridyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile",C1=CC(=CN=C1)C2=C(C(=O)NC(=S)N2)C#N,"InChI=1S/C10H6N4OS/c11-4-7-8(6-2-1-3-12-5-6)13-10(16)14-9(7)15/h1-3,5H,(H2,13,14,15,16)",OFEUSEIZEIOSCH-UHFFFAOYSA-N,C10H6N4OS,230.0262,DTXSID20351061,DTXSID20351061,Compound_3882,Spectra_3882
3883,NULL,CAS_RN: NULL,[4-(2-Methoxyphenyl)piperidino]{2-[(4-methylphenyl)thio]pyridin-3-yl}methanone,CC1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)N3CCC(CC3)C4=CC=CC=C4OC,"InChI=1S/C25H26N2O2S/c1-18-9-11-20(12-10-18)30-24-22(7-5-15-26-24)25(28)27-16-13-19(14-17-27)21-6-3-4-8-23(21)29-2/h3-12,15,19H,13-14,16-17H2,1-2H3",WMBSQAPNVKLNDD-UHFFFAOYSA-N,C25H26N2O2S,418.1715,-,-,Compound_3883,Spectra_3883
3884,2990069,CAS_RN: 2990-06-9,N-(4-Chlorophenyl)-2-phenylacetamide,C1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)Cl,"InChI=1S/C14H12ClNO/c15-12-6-8-13(9-7-12)16-14(17)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)",WYJLJXRDWVMLDM-UHFFFAOYSA-N,C14H12ClNO,245.0607,DTXSID8044387,DTXSID8044387,Compound_3884,Spectra_3884
3885,NULL,CAS_RN: NULL,4-[(2-Cyclohex-1-enylethyl)amino]-4-oxobut-2-enoic acid,C1CCC(=CC1)CCNC(=O)C=CC(=O)O,"InChI=1S/C12H17NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h4,6-7H,1-3,5,8-9H2,(H,13,14)(H,15,16)/b7-6+",DUMIYBZROAZLRP-VOTSOKGWSA-N,C12H17NO3,223.1208,-,-,Compound_3885,Spectra_3885
3886,NULL,CAS_RN: NULL,3-{4-[4-(2-Methoxyphenyl)piperidino]-3-nitrophenyl}-N'-[4-(trifluoromethyl)benzoyl]acrylohydrazide,COc1ccccc1C1CCN(CC1)c1ccc(/C=C/C(=NNC(=O)c2ccc(cc2)C(F)(F)F)O)cc1N(=O)=O,"InChI=1S/C29H27F3N4O5/c1-41-26-5-3-2-4-23(26)20-14-16-35(17-15-20)24-12-6-19(18-25(24)36(39)40)7-13-27(37)33-34-28(38)21-8-10-22(11-9-21)29(30,31)32/h2-13,18,20H,14-17H2,1H3,(H,33,37)(H,34,38)/b13-7+",UXUUUQRCZADPDW-NTUHNPAUSA-N,C29H27F3N4O5,568.1934,-,-,Compound_3886,Spectra_3886
3887,NULL,CAS_RN: NULL,"tert-Butyl (3S)-3-{[(2-morpholinoethyl)amino]carbonyl}-3,4-dihydroisoquinoline-2(1H)-carboxylate",CC(C)(C)OC(=O)N1CC2=CC=CC=C2CC1C(=O)NCCN3CCOCC3,"InChI=1S/C21H31N3O4/c1-21(2,3)28-20(26)24-15-17-7-5-4-6-16(17)14-18(24)19(25)22-8-9-23-10-12-27-13-11-23/h4-7,18H,8-15H2,1-3H3,(H,22,25)",NECIMFVDPWSQCA-UHFFFAOYSA-N,C21H31N3O4,389.2315,-,-,Compound_3887,Spectra_3887
3888,NULL,CAS_RN: NULL,"N'1,N'3-bis(2-Thienylmethylidene)-2-butylpropanediohydrazide",CCCCC(C(=O)NN=CC1=CC=CS1)C(=O)NN=CC2=CC=CS2,"InChI=1S/C17H20N4O2S2/c1-2-3-8-15(16(22)20-18-11-13-6-4-9-24-13)17(23)21-19-12-14-7-5-10-25-14/h4-7,9-12,15H,2-3,8H2,1H3,(H,20,22)(H,21,23)/b18-11+,19-12+",FYZCVRRUFXGICA-GDAWTGGTSA-N,C17H20N4O2S2,376.1028,-,-,Compound_3888,Spectra_3888
3889,NULL,CAS_RN: NULL,N1-[4-(tert-Butyl)phenyl]-4-(5-nitro-2-pyridyl)-1-piperazinecarboxamide,CC(C)(C)c1ccc(cc1)NC(=O)N1CCN(CC1)c1ccc(cn1)N(=O)=O,"InChI=1S/C20H25N5O3/c1-20(2,3)15-4-6-16(7-5-15)22-19(26)24-12-10-23(11-13-24)18-9-8-17(14-21-18)25(27)28/h4-9,14H,10-13H2,1-3H3,(H,22,26)",PEPOPNIFQOANQQ-UHFFFAOYSA-N,C20H25N5O3,383.1957,-,-,Compound_3889,Spectra_3889
3890,NULL,CAS_RN: NULL,4-{2-[Amino(imino)methyl]hydrazino}-4-oxobut-2-enoic acid,C(=CC(=O)O)C(=O)NN=C(N)N,"InChI=1S/C5H8N4O3/c6-5(7)9-8-3(10)1-2-4(11)12/h1-2H,(H,8,10)(H,11,12)(H4,6,7,9)/b2-1+",VASJSXOERUPPSJ-OWOJBTEDSA-N,C5H8N4O3,172.0596,-,-,Compound_3890,Spectra_3890
3891,NULL,CAS_RN: NULL,Ethyl 5-cyano-2-(diethylamino)-6-methylnicotinate,CCN(CC)C1=C(C=C(C(=N1)C)C#N)C(=O)OCC,"InChI=1S/C14H19N3O2/c1-5-17(6-2)13-12(14(18)19-7-3)8-11(9-15)10(4)16-13/h8H,5-7H2,1-4H3",RAIPDRXZIINVDY-UHFFFAOYSA-N,C14H19N3O2,261.1477,-,-,Compound_3891,Spectra_3891
3892,NULL,CAS_RN: NULL,N1-Ethyl-2-phenylhydrazine-1-carbothioamide,CCNC(=S)NNC1=CC=CC=C1,"InChI=1S/C9H13N3S/c1-2-10-9(13)12-11-8-6-4-3-5-7-8/h3-7,11H,2H2,1H3,(H2,10,12,13)",DPELBGAJWVGUJS-UHFFFAOYSA-N,C9H13N3S,195.0830,-,-,Compound_3892,Spectra_3892
3893,NULL,CAS_RN: NULL,"5-(Acetyloxy)-2',5'-bis(acetyloxy)-4,4'-dimethoxy[1,1'-biphenyl]-2-yl acetate",CC(=O)OC1=CC(=C(C=C1C2=CC(=C(C=C2OC(=O)C)OC)OC(=O)C)OC(=O)C)OC,"InChI=1S/C22H22O10/c1-11(23)29-17-9-19(27-5)21(31-13(3)25)7-15(17)16-8-22(32-14(4)26)20(28-6)10-18(16)30-12(2)24/h7-10H,1-6H3",QBGAHSSWDUWJMX-UHFFFAOYSA-N,C22H22O10,446.1213,-,-,Compound_3893,Spectra_3893
3894,NULL,CAS_RN: NULL,"N-Benzyl-N'-(3,4-dichlorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]thiourea",CC(C1=CC=CC=C1O)N(CC2=CC=CC=C2)C(=S)NC3=CC(=C(C=C3)Cl)Cl,"InChI=1S/C22H20Cl2N2OS/c1-15(18-9-5-6-10-21(18)27)26(14-16-7-3-2-4-8-16)22(28)25-17-11-12-19(23)20(24)13-17/h2-13,15,27H,14H2,1H3,(H,25,28)",ZIRBHMQTTIDBKF-UHFFFAOYSA-N,C22H20Cl2N2OS,430.0673,-,-,Compound_3894,Spectra_3894
3895,NULL,CAS_RN: NULL,"4-Hydroxy-1,1-dioxidotetrahydro-3-thiophenyl carbamimidothioate",C1C(C(CS1(=O)=O)SC(=N)N)O,"InChI=1S/C5H10N2O3S2/c6-5(7)11-4-2-12(9,10)1-3(4)8/h3-4,8H,1-2H2,(H3,6,7)",MHPCCRCGEMSBCK-UHFFFAOYSA-N,C5H10N2O3S2,210.0133,-,-,Compound_3895,Spectra_3895
3896,NULL,CAS_RN: NULL,"N1,N1-Dimethyl-4-(2-benzylperhydropyrido[1,2-c]pyrimidin-1-yl)aniline",CN(C)C1=CC=C(C=C1)C2N(CCC3N2CCCC3)CC4=CC=CC=C4,"InChI=1S/C23H31N3/c1-24(2)21-13-11-20(12-14-21)23-25(18-19-8-4-3-5-9-19)17-15-22-10-6-7-16-26(22)23/h3-5,8-9,11-14,22-23H,6-7,10,15-18H2,1-2H3",NEVIELUTPGBCJW-UHFFFAOYSA-N,C23H31N3,349.2518,-,-,Compound_3896,Spectra_3896
3897,NULL,CAS_RN: NULL,5-(2-Chloro-6-fluorobenzyl)-6-methyl-2-(methylthio)pyrimidin-4-ol,CC1=C(C(=O)N=C(N1)SC)CC2=C(C=CC=C2Cl)F,"InChI=1S/C13H12ClFN2OS/c1-7-8(12(18)17-13(16-7)19-2)6-9-10(14)4-3-5-11(9)15/h3-5H,6H2,1-2H3,(H,16,17,18)",XXNZPOVZCFTKBV-UHFFFAOYSA-N,C13H12ClFN2OS,298.0343,-,-,Compound_3897,Spectra_3897
3898,NULL,CAS_RN: NULL,"4,4,7,7-Tetramethyl-2-{[3-(trifluoromethyl)benzyl]thio}-4,5,6,7-tetrahydro-1H-1,3-diazepine",CC1(CCC(N=C(N1)SCC2=CC(=CC=C2)C(F)(F)F)(C)C)C,"InChI=1S/C17H23F3N2S/c1-15(2)8-9-16(3,4)22-14(21-15)23-11-12-6-5-7-13(10-12)17(18,19)20/h5-7,10H,8-9,11H2,1-4H3,(H,21,22)",BMABFEPTRMRFED-UHFFFAOYSA-N,C17H23F3N2S,344.1534,-,-,Compound_3898,Spectra_3898
3899,NULL,CAS_RN: NULL,"Ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-phenylhydrazono)acetate",CCOC(=O)C(=NNC1=CC=CC=C1)C2=CSC(=N2)N,"InChI=1S/C13H14N4O2S/c1-2-19-12(18)11(10-8-20-13(14)15-10)17-16-9-6-4-3-5-7-9/h3-8,16H,2H2,1H3,(H2,14,15)/b17-11+",WQZBIKGBUQYDNG-GZTJUZNOSA-N,C13H14N4O2S,290.0837,-,-,Compound_3899,Spectra_3899
3900,NULL,CAS_RN: NULL,N1-(2-Chlorobenzoyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide,c1ccc(c(c1)C(=NC(=O)N1CCN(CC1)c1ccc(cc1N(=O)=O)C(F)(F)F)O)Cl,"InChI=1S/C19H16ClF3N4O4/c20-14-4-2-1-3-13(14)17(28)24-18(29)26-9-7-25(8-10-26)15-6-5-12(19(21,22)23)11-16(15)27(30)31/h1-6,11H,7-10H2,(H,24,28,29)",WYIKGCUMKQMMFC-UHFFFAOYSA-N,C19H16ClF3N4O4,456.0812,-,-,Compound_3900,Spectra_3900
3901,NULL,CAS_RN: NULL,2-Amino-5-isopentyl-6-methylpyrimidin-4-ol,CC1=C(C(=O)N=C(N1)N)CCC(C)C,"InChI=1S/C10H17N3O/c1-6(2)4-5-8-7(3)12-10(11)13-9(8)14/h6H,4-5H2,1-3H3,(H3,11,12,13,14)",JYAWAWILSOXYDB-UHFFFAOYSA-N,C10H17N3O,195.1372,-,-,Compound_3901,Spectra_3901
3902,10365227,CAS_RN: 10365-22-7,"1,5-Bis(2,5-dimethoxyphenyl)pentane-1,5-dione",COC1=CC(=C(C=C1)OC)C(=O)CCCC(=O)C2=C(C=CC(=C2)OC)OC,"InChI=1S/C21H24O6/c1-24-14-8-10-20(26-3)16(12-14)18(22)6-5-7-19(23)17-13-15(25-2)9-11-21(17)27-4/h8-13H,5-7H2,1-4H3",BXZTVDWJXIYBAO-UHFFFAOYSA-N,C21H24O6,372.1573,-,-,Compound_3902,Spectra_3902
3903,NULL,CAS_RN: NULL,"3-(4-Chloro-3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydrobenzo[4,5]imidazo[2,1-b][1,3]thiazol-3-ol",CC1=C(C=CC(=C1)C2(CSC3=NC4=C(N32)C=CC(=C4)C(F)(F)F)O)Cl,"InChI=1S/C17H12ClF3N2OS/c1-9-6-10(2-4-12(9)18)16(24)8-25-15-22-13-7-11(17(19,20)21)3-5-14(13)23(15)16/h2-7,24H,8H2,1H3",JWEVINUIIAAXBV-UHFFFAOYSA-N,C17H12ClF3N2OS,384.0311,-,-,Compound_3903,Spectra_3903
3904,4442539,CAS_RN: 4442-53-9,"2,3-Dihydro-1,4-benzodioxine-5-carboxylic acid",C1COC2=C(C=CC=C2O1)C(=O)O,"InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)",VCLSWKVAHAJSFL-UHFFFAOYSA-N,C9H8O4,180.0423,-,-,Compound_3904,Spectra_3904
3905,NULL,CAS_RN: NULL,"Ethyl 3,3,3-trifluoro-2-hydroxy-2-[(3-pyridylcarbonyl)amino]propanoate",CCOC(=O)C(C(F)(F)F)(NC(=O)C1=CN=CC=C1)O,"InChI=1S/C11H11F3N2O4/c1-2-20-9(18)10(19,11(12,13)14)16-8(17)7-4-3-5-15-6-7/h3-6,19H,2H2,1H3,(H,16,17)",XLSNZNXIGXZYRF-UHFFFAOYSA-N,C11H11F3N2O4,292.0671,-,-,Compound_3905,Spectra_3905
3906,NULL,CAS_RN: NULL,"4-[(Dimethylamino)methylidene]-1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one",CN(C)C=C1C(=NN(C1=O)C2=CC=CC=C2)C(F)(F)F,"InChI=1S/C13H12F3N3O/c1-18(2)8-10-11(13(14,15)16)17-19(12(10)20)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8-",ZKBSLPLEAZYVLF-NTMALXAHSA-N,C13H12F3N3O,283.0932,-,-,Compound_3906,Spectra_3906
3907,NULL,CAS_RN: NULL,"N-(2,6-Dimethoxybenzoyl)-N'-(2,4,6-trifluorophenyl)urea",COC1=C(C(=CC=C1)OC)C(=O)NC(=O)NC2=C(C=C(C=C2F)F)F,"InChI=1S/C16H13F3N2O4/c1-24-11-4-3-5-12(25-2)13(11)15(22)21-16(23)20-14-9(18)6-8(17)7-10(14)19/h3-7H,1-2H3,(H2,20,21,22,23)",OLKWLLXSRAKETP-UHFFFAOYSA-N,C16H13F3N2O4,354.0827,-,-,Compound_3907,Spectra_3907
3908,10177125,CAS_RN: 10177-12-5,5-Phenylnicotinic acid,C1=CC=C(C=C1)C2=CC(=CN=C2)C(=O)O,"InChI=1S/C12H9NO2/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)",VKFXHYRIHRTEIV-UHFFFAOYSA-N,C12H9NO2,199.0633,-,-,Compound_3908,Spectra_3908
3909,NULL,CAS_RN: NULL,tert-Butyl 2-methyl-2-(2-pyridylsulfonyl)propanoate,CC(C)(C)OC(=O)C(C)(C)S(=O)(=O)C1=CC=CC=N1,"InChI=1S/C13H19NO4S/c1-12(2,3)18-11(15)13(4,5)19(16,17)10-8-6-7-9-14-10/h6-9H,1-5H3",MAOKWWPTIUFWGW-UHFFFAOYSA-N,C13H19NO4S,285.1035,-,-,Compound_3909,Spectra_3909
3910,NULL,CAS_RN: NULL,"2-Hydrazono-1-(2,3,4,5,6-pentamethylphenyl)-2-phenylethan-1-one",CC1=C(C(=C(C(=C1C)C)C(=O)C(=NN)C2=CC=CC=C2)C)C,"InChI=1S/C19H22N2O/c1-11-12(2)14(4)17(15(5)13(11)3)19(22)18(21-20)16-9-7-6-8-10-16/h6-10H,20H2,1-5H3/b21-18+",PKPLICUVJGFQLF-DYTRJAOYSA-N,C19H22N2O,294.1732,-,-,Compound_3910,Spectra_3910
3911,NULL,CAS_RN: NULL,Ethyl 2-cyano-3-[(6-methoxy-8-quinolyl)amino]acrylate,CCOC(=O)C(=CNC1=C2C(=CC(=C1)OC)C=CC=N2)C#N,"InChI=1S/C16H15N3O3/c1-3-22-16(20)12(9-17)10-19-14-8-13(21-2)7-11-5-4-6-18-15(11)14/h4-8,10,19H,3H2,1-2H3/b12-10-",SPIFGNJOLVTQLH-BENRWUELSA-N,C16H15N3O3,297.1113,-,-,Compound_3911,Spectra_3911
3912,NULL,CAS_RN: NULL,"1-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(2-pyridylthio)ethan-1-one",CCC1=CC2=C(C=C1C(=O)CSC3=CC=CC=N3)C(CCC2(C)C)(C)C,"InChI=1S/C23H29NOS/c1-6-16-13-18-19(23(4,5)11-10-22(18,2)3)14-17(16)20(25)15-26-21-9-7-8-12-24-21/h7-9,12-14H,6,10-11,15H2,1-5H3",WAMRVIYDUIJHLF-UHFFFAOYSA-N,C23H29NOS,367.1970,-,-,Compound_3912,Spectra_3912
3913,NULL,CAS_RN: NULL,"2-{[(6-Chloro-4H-1,3-benzodioxin-8-yl)methyl]thio}aniline",C1C2=CC(=CC(=C2OCO1)CSC3=CC=CC=C3N)Cl,"InChI=1S/C15H14ClNO2S/c16-12-5-10-7-18-9-19-15(10)11(6-12)8-20-14-4-2-1-3-13(14)17/h1-6H,7-9,17H2",AZADNLUYPRNATB-UHFFFAOYSA-N,C15H14ClNO2S,307.0434,-,-,Compound_3913,Spectra_3913
3914,NULL,CAS_RN: NULL,3-[3-(Dimethylamino)acryloyl]-4-hydroxy-6-methyl-2H-pyran-2-one,Cc1cc(c(c(=O)o1)C(=O)/C=C/N(C)C)O,"InChI=1S/C11H13NO4/c1-7-6-9(14)10(11(15)16-7)8(13)4-5-12(2)3/h4-6,14H,1-3H3/b5-4+",MWWHOYAVFMXZAC-SNAWJCMRSA-N,C11H13NO4,223.0845,-,-,Compound_3914,Spectra_3914
3915,NULL,CAS_RN: NULL,4-Chloro-N'-[(ethoxycarbonyl)oxy]benzenecarboximidamide,CCOC(=O)ON=C(C1=CC=C(C=C1)Cl)N,"InChI=1S/C10H11ClN2O3/c1-2-15-10(14)16-13-9(12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H2,12,13)",BEHSINYQCBMNSX-UHFFFAOYSA-N,C10H11ClN2O3,242.0458,-,-,Compound_3915,Spectra_3915
3916,NULL,CAS_RN: NULL,4-Acetyl-3-hydroxy-2-propylphenyl (dimethylamino)methanethioate,CCCC1=C(C=CC(=C1O)C(=O)C)SC(=O)N(C)C,"InChI=1S/C14H19NO3S/c1-5-6-11-12(19-14(18)15(3)4)8-7-10(9(2)16)13(11)17/h7-8,17H,5-6H2,1-4H3",TWNCYHSLYIINQX-UHFFFAOYSA-N,C14H19NO3S,281.1086,-,-,Compound_3916,Spectra_3916
3917,NULL,CAS_RN: NULL,"3-Nitro-2,6-bis(3-pyridyloxy)benzonitrile",c1cc(cnc1)Oc1ccc(c(c1C#N)Oc1cccnc1)N(=O)=O,"InChI=1S/C17H10N4O4/c18-9-14-16(24-12-3-1-7-19-10-12)6-5-15(21(22)23)17(14)25-13-4-2-8-20-11-13/h1-8,10-11H",WZQVWLXSZYRTAM-UHFFFAOYSA-N,C17H10N4O4,334.0702,-,-,Compound_3917,Spectra_3917
3918,NULL,CAS_RN: NULL,N1-(2-Chloro-6-phenoxybenzyl)-4-fluorobenzene-1-sulfonamide,C1=CC=C(C=C1)OC2=C(C(=CC=C2)Cl)CNS(=O)(=O)C3=CC=C(C=C3)F,"InChI=1S/C19H15ClFNO3S/c20-18-7-4-8-19(25-15-5-2-1-3-6-15)17(18)13-22-26(23,24)16-11-9-14(21)10-12-16/h1-12,22H,13H2",FFCDCTDPRLINOW-UHFFFAOYSA-N,C19H15ClFNO3S,391.0445,-,-,Compound_3918,Spectra_3918
3919,NULL,CAS_RN: NULL,2-Nitro-3-[(phenylsulfonyl)methyl]thiophene,c1ccc(cc1)S(=O)(=O)Cc1ccsc1N(=O)=O,"InChI=1S/C11H9NO4S2/c13-12(14)11-9(6-7-17-11)8-18(15,16)10-4-2-1-3-5-10/h1-7H,8H2",FMKSGPNQGRRRSV-UHFFFAOYSA-N,C11H9NO4S2,282.9973,-,-,Compound_3919,Spectra_3919
3920,18264885,CAS_RN: 18264-88-5,"N1-(9,10-Dihydrophenanthren-2-yl)acetamide",CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3CC2,"InChI=1S/C16H15NO/c1-11(18)17-14-8-9-16-13(10-14)7-6-12-4-2-3-5-15(12)16/h2-5,8-10H,6-7H2,1H3,(H,17,18)",OQLAAWHUAYKEBO-UHFFFAOYSA-N,C16H15NO,237.1154,-,-,Compound_3920,Spectra_3920
3921,NULL,CAS_RN: NULL,2-Methyl-3-[1-(phenylsulfonyl)-1H-pyrazol-5-yl]pyrazine,CC1=NC=CN=C1C2=CC=NN2S(=O)(=O)C3=CC=CC=C3,"InChI=1S/C14H12N4O2S/c1-11-14(16-10-9-15-11)13-7-8-17-18(13)21(19,20)12-5-3-2-4-6-12/h2-10H,1H3",FSXCWLCMOHNQDE-UHFFFAOYSA-N,C14H12N4O2S,300.0681,-,-,Compound_3921,Spectra_3921
3922,52099726,CAS_RN: 52099-72-6,"1-Isopropenyl-2,3-dihydro-1H-benzo[d]imidazol-2-one",CC(=C)N1C2=CC=CC=C2NC1=O,"InChI=1S/C10H10N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,1H2,2H3,(H,11,13)",XFASJWLBXHWUMW-UHFFFAOYSA-N,C10H10N2O,174.0793,DTXSID80352337,DTXSID80352337,Compound_3922,Spectra_3922
3923,NULL,CAS_RN: NULL,N1-(4-Chlorophenyl)-2-(3-nitrobenzoyl)hydrazine-1-carboxamide,c1cc(cc(c1)N(=O)=O)C(=NN=C(Nc1ccc(cc1)Cl)O)O,"InChI=1S/C14H11ClN4O4/c15-10-4-6-11(7-5-10)16-14(21)18-17-13(20)9-2-1-3-12(8-9)19(22)23/h1-8H,(H,17,20)(H2,16,18,21)",NMDTVQVLAIMXJG-UHFFFAOYSA-N,C14H11ClN4O4,334.0469,-,-,Compound_3923,Spectra_3923
3924,NULL,CAS_RN: NULL,2-(3-Chloro-1-adamantyl)acetic acid,C1C2CC3(CC1CC(C2)(C3)Cl)CC(=O)O,"InChI=1S/C12H17ClO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15)",JLHRDMZSPPRYGL-UHFFFAOYSA-N,C12H17ClO2,228.0917,-,-,Compound_3924,Spectra_3924
3925,NULL,CAS_RN: NULL,"5,5,5-Trifluoronorvaline",C(CC(F)(F)F)C(C(=O)O)N,"InChI=1S/C5H8F3NO2/c6-5(7,8)2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)",KTZZIDWVKLDWBF-UHFFFAOYSA-N,C5H8F3NO2,171.0507,-,-,Compound_3925,Spectra_3925
3926,NULL,CAS_RN: NULL,"4-Pentyl-3-(4-pyridyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione",CCCCCn1c(c2ccncc2)nnc1S,"InChI=1S/C12H16N4S/c1-2-3-4-9-16-11(14-15-12(16)17)10-5-7-13-8-6-10/h5-8H,2-4,9H2,1H3,(H,15,17)",VSQDOCBKCDZNFN-UHFFFAOYSA-N,C12H16N4S,248.1096,-,-,Compound_3926,Spectra_3926
3927,NULL,CAS_RN: NULL,"Ethyl 2-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}amino)acetate",CCOC(=O)CNC(=O)CSC1=NN=C(S1)C,"InChI=1S/C9H13N3O3S2/c1-3-15-8(14)4-10-7(13)5-16-9-12-11-6(2)17-9/h3-5H2,1-2H3,(H,10,13)",QDEDZOLFYSJRRE-UHFFFAOYSA-N,C9H13N3O3S2,275.0398,-,-,Compound_3927,Spectra_3927
3928,NULL,CAS_RN: NULL,2-({2-[(1-Adamantylamino)sulfonyl]phenyl}thio)benzoic acid,C1C2CC3CC1CC(C2)(C3)NS(=O)(=O)C4=CC=CC=C4SC5=CC=CC=C5C(=O)O,"InChI=1S/C23H25NO4S2/c25-22(26)18-5-1-2-6-19(18)29-20-7-3-4-8-21(20)30(27,28)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,24H,9-14H2,(H,25,26)",IEUWYSKTODWTNP-UHFFFAOYSA-N,C23H25NO4S2,443.1225,-,-,Compound_3928,Spectra_3928
3929,75391978,CAS_RN: 75391-97-8,N1-(2-Pyridylmethyl)-4-methylbenzene-1-sulfonamide,CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=CC=N2,"InChI=1S/C13H14N2O2S/c1-11-5-7-13(8-6-11)18(16,17)15-10-12-4-2-3-9-14-12/h2-9,15H,10H2,1H3",UVXVYQURGLFLAJ-UHFFFAOYSA-N,C13H14N2O2S,262.0776,-,-,Compound_3929,Spectra_3929
3930,NULL,CAS_RN: NULL,"N1-(2-Furylmethyl)-2,4-dinitroaniline",c1cc(CNc2ccc(cc2N(=O)=O)N(=O)=O)oc1,"InChI=1S/C11H9N3O5/c15-13(16)8-3-4-10(11(6-8)14(17)18)12-7-9-2-1-5-19-9/h1-6,12H,7H2",NKLASLDFYQQMKJ-UHFFFAOYSA-N,C11H9N3O5,263.0542,DTXSID50369674,DTXSID50369674,Compound_3930,Spectra_3930
3931,NULL,CAS_RN: NULL,"3-Isopropyl-3-methyl-2,5-dihydro-3H-imidazo[2,1-a]isoindole-2,5-dione",CC(C)C1(C(=O)N=C2N1C(=O)C3=CC=CC=C32)C,"InChI=1S/C14H14N2O2/c1-8(2)14(3)13(18)15-11-9-6-4-5-7-10(9)12(17)16(11)14/h4-8H,1-3H3",IRZIRPLBWVYQDJ-UHFFFAOYSA-N,C14H14N2O2,242.1055,DTXSID20323349,DTXSID20323349,Compound_3931,Spectra_3931
3932,NULL,CAS_RN: NULL,"3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(2-nitroanilino)tetrahydro-2H-pyran-4-yl acetate",CC(=O)OCC1C(C(C(C(Nc2ccccc2N(=O)=O)O1)OC(=O)C)OC(=O)C)OC(=O)C,"InChI=1S/C20H24N2O11/c1-10(23)29-9-16-17(30-11(2)24)18(31-12(3)25)19(32-13(4)26)20(33-16)21-14-7-5-6-8-15(14)22(27)28/h5-8,16-21H,9H2,1-4H3",VEUZOPHINRTGCP-UHFFFAOYSA-N,C20H24N2O11,468.1380,-,-,Compound_3932,Spectra_3932
3933,NULL,CAS_RN: NULL,"diethyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate",CCOC(=O)c1c(nc(c(c1c2ccc(c(c2)OC)O)C(=O)OCC)C)C,"InChI=1S/C20H23NO6/c1-6-26-19(23)16-11(3)21-12(4)17(20(24)27-7-2)18(16)13-8-9-14(22)15(10-13)25-5/h8-10,22H,6-7H2,1-5H3",IOTGNPXNGUXQFE-UHFFFAOYSA-N,C20H23NO6,373.1525,-,-,Compound_3933,Spectra_3933
3934,NULL,CAS_RN: NULL,5-(Dimethylamino)naphthalene-1-sulfonohydrazide,CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NN,"InChI=1S/C12H15N3O2S/c1-15(2)11-7-3-6-10-9(11)5-4-8-12(10)18(16,17)14-13/h3-8,14H,13H2,1-2H3",KPQYDVAFRDWIBW-UHFFFAOYSA-N,C12H15N3O2S,265.0885,-,-,Compound_3934,Spectra_3934
3935,NULL,CAS_RN: NULL,N1-[3-(Methylsulfanyl)phenyl]-N2-[2-(2-pyridinyl)ethyl]ethanediamide,CSC1=CC=CC(=C1)NC(=O)C(=O)NCCC2=CC=CC=N2,"InChI=1S/C16H17N3O2S/c1-22-14-7-4-6-13(11-14)19-16(21)15(20)18-10-8-12-5-2-3-9-17-12/h2-7,9,11H,8,10H2,1H3,(H,18,20)(H,19,21)",ADWPSNVUZLAIMA-UHFFFAOYSA-N,C16H17N3O2S,315.1041,-,-,Compound_3935,Spectra_3935
3936,NULL,CAS_RN: NULL,"Indan-1-one 1-(4,5-dihydro-1H-imidazol-2-yl)hydrazone",C1CC(=NNC2=NCCN2)C3=CC=CC=C31,"InChI=1S/C12H14N4/c1-2-4-10-9(3-1)5-6-11(10)15-16-12-13-7-8-14-12/h1-4H,5-8H2,(H2,13,14,16)/b15-11+",FHHGDCBOLMMRRT-RVDMUPIBSA-N,C12H14N4,214.1218,-,-,Compound_3936,Spectra_3936
3937,NULL,CAS_RN: NULL,4-{2-[(4-Chlorophenyl)sulfonyl]ethyl}morpholine,C1COCCN1CCS(=O)(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C12H16ClNO3S/c13-11-1-3-12(4-2-11)18(15,16)10-7-14-5-8-17-9-6-14/h1-4H,5-10H2",OASLHYGUAWCWEL-UHFFFAOYSA-N,C12H16ClNO3S,289.0539,-,-,Compound_3937,Spectra_3937
3938,NULL,CAS_RN: NULL,"2-[(4-Chlorophenyl)sulfonyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]acrylonitrile",CC1=CC(=NC(=N1)NC=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl)C,"InChI=1S/C15H13ClN4O2S/c1-10-7-11(2)20-15(19-10)18-9-14(8-17)23(21,22)13-5-3-12(16)4-6-13/h3-7,9H,1-2H3,(H,18,19,20)/b14-9+",AKBBNUDHZCMUNG-NTEUORMPSA-N,C15H13ClN4O2S,348.0448,-,-,Compound_3938,Spectra_3938
3939,NULL,CAS_RN: NULL,"2-[(4-Chlorobenzyl)sulfonyl]-3-[3,5-bis(trifluoromethyl)anilino]acrylonitrile",C1=CC(=CC=C1CS(=O)(=O)C(=CNC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C#N)Cl,"InChI=1S/C18H11ClF6N2O2S/c19-14-3-1-11(2-4-14)10-30(28,29)16(8-26)9-27-15-6-12(17(20,21)22)5-13(7-15)18(23,24)25/h1-7,9,27H,10H2/b16-9+",XLGVGEWLXZCBCH-CXUHLZMHSA-N,C18H11ClF6N2O2S,468.0134,DTXSID00308997,DTXSID00308997,Compound_3939,Spectra_3939
3940,NULL,CAS_RN: NULL,4-(Methylthio)-2-morpholino-6-phenylpyrimidine-5-carbonitrile,CSC1=NC(=NC(=C1C#N)C2=CC=CC=C2)N3CCOCC3,"InChI=1S/C16H16N4OS/c1-22-15-13(11-17)14(12-5-3-2-4-6-12)18-16(19-15)20-7-9-21-10-8-20/h2-6H,7-10H2,1H3",PQARGBXKWSCLOH-UHFFFAOYSA-N,C16H16N4OS,312.1045,DTXSID10369599,DTXSID10369599,Compound_3940,Spectra_3940
3941,NULL,CAS_RN: NULL,Ethyl 2-({4-amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoyl}amino)acetate,CCOC(=O)CNC(=O)C(CC(=O)N)NC(=O)OC(C)(C)C,"InChI=1S/C13H23N3O6/c1-5-21-10(18)7-15-11(19)8(6-9(14)17)16-12(20)22-13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,17)(H,15,19)(H,16,20)",BPUCEFIHQRKEGS-UHFFFAOYSA-N,C13H23N3O6,317.1587,-,-,Compound_3941,Spectra_3941
3942,NULL,CAS_RN: NULL,"2-(2-Thienyl)-1,4-dihydroquinazolin-4-one",C1=CC=C2C(=C1)C(=O)N=C(N2)C3=CC=CS3,"InChI=1S/C12H8N2OS/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h1-7H,(H,13,14,15)",SVVNZCGMBNAQFW-UHFFFAOYSA-N,C12H8N2OS,228.0357,DTXSID90196168,DTXSID90196168,Compound_3942,Spectra_3942
3943,NULL,CAS_RN: NULL,"4-Methyl-5-[(phenylthio)methyl]-4H-1,2,4-triazole-3-thiol",CN1C(=NNC1=S)CSC2=CC=CC=C2,"InChI=1S/C10H11N3S2/c1-13-9(11-12-10(13)14)7-15-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14)",VAAKURABAPVEEN-UHFFFAOYSA-N,C10H11N3S2,237.0394,-,-,Compound_3943,Spectra_3943
3944,NULL,CAS_RN: NULL,N1-(1-Methyl-1-oxo-1-phenyl-λ6-sulfanylidene)-4-(trifluoromethoxy)benzene-1-sulfonamide,CS(=NS(=O)(=O)C1=CC=C(C=C1)OC(F)(F)F)(=O)C2=CC=CC=C2,"InChI=1S/C14H12F3NO4S2/c1-23(19,12-5-3-2-4-6-12)18-24(20,21)13-9-7-11(8-10-13)22-14(15,16)17/h2-10H,1H3",ZLSARVOYUMTUHB-UHFFFAOYSA-N,C14H12F3NO4S2,379.0160,-,-,Compound_3944,Spectra_3944
3945,NULL,CAS_RN: NULL,"N-(1,3-Benzodioxol-5-yl)-2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}acetamide",C1CN(CCN1CC(=O)NC2=CC3=C(C=C2)OCO3)C4=NC=C(C=C4)C(F)(F)F,"InChI=1S/C19H19F3N4O3/c20-19(21,22)13-1-4-17(23-10-13)26-7-5-25(6-8-26)11-18(27)24-14-2-3-15-16(9-14)29-12-28-15/h1-4,9-10H,5-8,11-12H2,(H,24,27)",CTDLGEVBOYEYJE-UHFFFAOYSA-N,C19H19F3N4O3,408.1409,-,-,Compound_3945,Spectra_3945
3946,NULL,CAS_RN: NULL,"2-(3-Chloro-2-fluorophenyl)-2,3-dihydroisothiazol-3-one",C1=CC(=C(C(=C1)Cl)F)N2C(=O)C=CS2,InChI=1S/C9H5ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14-12/h1-5H,FLVXYAGCEOJNQC-UHFFFAOYSA-N,C9H5ClFNOS,228.9764,DTXSID60323545,DTXSID60323545,Compound_3946,Spectra_3946
3947,NULL,CAS_RN: NULL,"1-(2-Methylphenyl)hexahydropyrimidine-2,4,6-trione",CC1=CC=CC=C1N2C(=O)CC(=O)NC2=O,"InChI=1S/C11H10N2O3/c1-7-4-2-3-5-8(7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)",PDTAPBCSMRZOLO-UHFFFAOYSA-N,C11H10N2O3,218.0691,-,-,Compound_3947,Spectra_3947
3948,NULL,CAS_RN: NULL,"Methyl 1-methyl-5-({4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl}sulfonyl)-1H-pyrrole-2-carboxylate",CN1C(=CC=C1S(=O)(=O)N2CCCN(CC2)C3=NC=C(C=C3)C(F)(F)F)C(=O)OC,"InChI=1S/C18H21F3N4O4S/c1-23-14(17(26)29-2)5-7-16(23)30(27,28)25-9-3-8-24(10-11-25)15-6-4-13(12-22-15)18(19,20)21/h4-7,12H,3,8-11H2,1-2H3",LUEYGDYODHAIHA-UHFFFAOYSA-N,C18H21F3N4O4S,446.1236,-,-,Compound_3948,Spectra_3948
3949,NULL,CAS_RN: NULL,N-(4-Bromo-3-methylphenyl)acetamide,CC1=C(C=CC(=C1)NC(=O)C)Br,"InChI=1S/C9H10BrNO/c1-6-5-8(11-7(2)12)3-4-9(6)10/h3-5H,1-2H3,(H,11,12)",BYZHUFNLXFFINU-UHFFFAOYSA-N,C9H10BrNO,226.9946,-,-,Compound_3949,Spectra_3949
3950,NULL,CAS_RN: NULL,"N-{[1-(Phenylsulfonyl)-4-piperidinyl]methyl}-2,1,3-benzoxadiazole-4-sulfonamide",C1CN(CCC1CNS(=O)(=O)C2=CC=CC3=NON=C32)S(=O)(=O)C4=CC=CC=C4,"InChI=1S/C18H20N4O5S2/c23-28(24,17-8-4-7-16-18(17)21-27-20-16)19-13-14-9-11-22(12-10-14)29(25,26)15-5-2-1-3-6-15/h1-8,14,19H,9-13H2",HKCIFICGBTVPCI-UHFFFAOYSA-N,C18H20N4O5S2,436.0875,-,-,Compound_3950,Spectra_3950
3951,NULL,CAS_RN: NULL,"N'',N'''-Bis(4-hydroxybenzylidene)carbonic dihydrazide",c1c(ccc(c1)O)/C=N/NC(=O)N/N=C/c2ccc(cc2)O,"InChI=1S/C15H14N4O3/c20-13-5-1-11(2-6-13)9-16-18-15(22)19-17-10-12-3-7-14(21)8-4-12/h1-10,20-21H,(H2,18,19,22)/b16-9+,17-10+",UPZUZADDSBPADJ-CZCYGEDCSA-N,C15H14N4O3,298.1066,-,-,Compound_3951,Spectra_3951
3952,NULL,CAS_RN: NULL,N1-Propyl-2-iodobenzene-1-sulfonamide,CCCNS(=O)(=O)C1=CC=CC=C1I,"InChI=1S/C9H12INO2S/c1-2-7-11-14(12,13)9-6-4-3-5-8(9)10/h3-6,11H,2,7H2,1H3",RKOLXPWUQCWXQD-UHFFFAOYSA-N,C9H12INO2S,324.9633,-,-,Compound_3952,Spectra_3952
3953,NULL,CAS_RN: NULL,N1-(2-Methyl-1-phenylprop-1-enyl)acetamide,CC(=C(C1=CC=CC=C1)NC(=O)C)C,"InChI=1S/C12H15NO/c1-9(2)12(13-10(3)14)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,13,14)",LXLYLKODCRUNIR-UHFFFAOYSA-N,C12H15NO,189.1154,-,-,Compound_3953,Spectra_3953
3954,NULL,CAS_RN: NULL,"N-(1,1-Dioxotetrahydro-1H-1λ6-thiophen-3-yl)-4-methoxybenzamide",COC1=CC=C(C=C1)C(=O)NC2CCS(=O)(=O)C2,"InChI=1S/C12H15NO4S/c1-17-11-4-2-9(3-5-11)12(14)13-10-6-7-18(15,16)8-10/h2-5,10H,6-8H2,1H3,(H,13,14)",CRRGBVOIPIHHBT-UHFFFAOYSA-N,C12H15NO4S,269.0722,-,-,Compound_3954,Spectra_3954
3955,NULL,CAS_RN: NULL,"3-Benzyl-7-(methylthio)-4H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazol-4-one",CSC1=NN2C(=O)C(=NN=C2S1)CC3=CC=CC=C3,"InChI=1S/C12H10N4OS2/c1-18-12-15-16-10(17)9(13-14-11(16)19-12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3",OREWEFFYEKWXOA-UHFFFAOYSA-N,C12H10N4OS2,290.0296,-,-,Compound_3955,Spectra_3955
3956,NULL,CAS_RN: NULL,N-(4-Methoxy-1-methyl-1H-indazol-3-yl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide,CCCC1=C(C=NN1C2=CC=CC=C2)C(=O)NC3=NN(C4=C3C(=CC=C4)OC)C,"InChI=1S/C22H23N5O2/c1-4-9-17-16(14-23-27(17)15-10-6-5-7-11-15)22(28)24-21-20-18(26(2)25-21)12-8-13-19(20)29-3/h5-8,10-14H,4,9H2,1-3H3,(H,24,25,28)",MPJPVVFKWYGZDO-UHFFFAOYSA-N,C22H23N5O2,389.1852,-,-,Compound_3956,Spectra_3956
3957,NULL,CAS_RN: NULL,"N-(2-Fluoro-4-iodophenyl)-N'-(3,3,5-trimethylcyclohexyl)thiourea",CC1CC(CC(C1)(C)C)NC(=S)NC2=C(C=C(C=C2)I)F,"InChI=1S/C16H22FIN2S/c1-10-6-12(9-16(2,3)8-10)19-15(21)20-14-5-4-11(18)7-13(14)17/h4-5,7,10,12H,6,8-9H2,1-3H3,(H2,19,20,21)",DMDYIBHZVORTCC-UHFFFAOYSA-N,C16H22FIN2S,420.0532,-,-,Compound_3957,Spectra_3957
3958,NULL,CAS_RN: NULL,"8-Chloro-2-phenyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine",C1=CC=C(C=C1)C2=CN3C=C(C=C(C3=N2)Cl)C(F)(F)F,"InChI=1S/C14H8ClF3N2/c15-11-6-10(14(16,17)18)7-20-8-12(19-13(11)20)9-4-2-1-3-5-9/h1-8H",ATHNSQRFCXRPMB-UHFFFAOYSA-N,C14H8ClF3N2,296.0328,DTXSID90171314,DTXSID90171314,Compound_3958,Spectra_3958
3959,NULL,CAS_RN: NULL,"5-(1-Adamantyl)-4H-1,2,4-triazole-3-thiol",C1C2CC3CC1CC(C2)(C3)C4=NC(=S)NN4,"InChI=1S/C12H17N3S/c16-11-13-10(14-15-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H2,13,14,15,16)",WKRWTBCGOUPNAO-UHFFFAOYSA-N,C12H17N3S,235.1143,-,-,Compound_3959,Spectra_3959
3960,NULL,CAS_RN: NULL,6-[(6-Methoxy-3-nitro-2-pyridinyl)amino]-2-benzofuran-1(3H)-one,COc1ccc(c(Nc2ccc3COC(=O)c3c2)n1)N(=O)=O,"InChI=1S/C14H11N3O5/c1-21-12-5-4-11(17(19)20)13(16-12)15-9-3-2-8-7-22-14(18)10(8)6-9/h2-6H,7H2,1H3,(H,15,16)",CJHGITKBXFYNIA-UHFFFAOYSA-N,C14H11N3O5,301.0699,DTXSID90200092,DTXSID90200092,Compound_3960,Spectra_3960
3961,NULL,CAS_RN: NULL,3-({[2-(4-Benzylpiperazino)ethyl]amino}carbonyl)-2-pyrazinecarboxylic acid,C1CN(CCN1CCNC(=O)C2=NC=CN=C2C(=O)O)CC3=CC=CC=C3,"InChI=1S/C19H23N5O3/c25-18(16-17(19(26)27)21-7-6-20-16)22-8-9-23-10-12-24(13-11-23)14-15-4-2-1-3-5-15/h1-7H,8-14H2,(H,22,25)(H,26,27)",NJIDZOZYJQNASA-UHFFFAOYSA-N,C19H23N5O3,369.1801,-,-,Compound_3961,Spectra_3961
3962,NULL,CAS_RN: NULL,"Methyl 3-(2,6-dichlorophenyl)-5-({2-[(5-nitro-2-thienyl)methylidene]hydrazino}carbonyl)isoxazole-4-carboxylate",COC(=O)c1c(c2c(cccc2Cl)Cl)noc1C(=O)N/N=C/c1ccc(N(=O)=O)s1,"InChI=1S/C17H10Cl2N4O6S/c1-28-17(25)13-14(12-9(18)3-2-4-10(12)19)22-29-15(13)16(24)21-20-7-8-5-6-11(30-8)23(26)27/h2-7H,1H3,(H,21,24)/b20-7+",OXHGKPBUHMDNOH-IFRROFPPSA-N,C17H10Cl2N4O6S,467.9698,-,-,Compound_3962,Spectra_3962
3963,NULL,CAS_RN: NULL,2-[(2-Piperidinoanilino)carbonyl]-2-cyclohexene-1-carboxylic acid,C1CCN(CC1)C2=CC=CC=C2NC(=O)C3=CCCCC3C(=O)O,"InChI=1S/C19H24N2O3/c22-18(14-8-2-3-9-15(14)19(23)24)20-16-10-4-5-11-17(16)21-12-6-1-7-13-21/h4-5,8,10-11,15H,1-3,6-7,9,12-13H2,(H,20,22)(H,23,24)",TXFIHWNQICKWKX-UHFFFAOYSA-N,C19H24N2O3,328.1787,-,-,Compound_3963,Spectra_3963
3964,NULL,CAS_RN: NULL,"2-Morpholinophenyl 2,1,3-benzoxadiazole-4-sulfonate",C1COCCN1C2=CC=CC=C2OS(=O)(=O)C3=CC=CC4=NON=C43,"InChI=1S/C16H15N3O5S/c20-25(21,15-7-3-4-12-16(15)18-24-17-12)23-14-6-2-1-5-13(14)19-8-10-22-11-9-19/h1-7H,8-11H2",BMCGKMXLQXEXII-UHFFFAOYSA-N,C16H15N3O5S,361.0732,-,-,Compound_3964,Spectra_3964
3965,NULL,CAS_RN: NULL,"O-1-{[3-(2,6-Dichlorophenyl)isothiazol-4-yl]carbonyl}-2,6-dichlorobenzene-1-carbohydroximamide",C1=CC(=C(C(=C1)Cl)C2=NSC=C2C(=O)ON=C(C3=C(C=CC=C3Cl)Cl)N)Cl,"InChI=1S/C17H9Cl4N3O2S/c18-9-3-1-4-10(19)13(9)15-8(7-27-24-15)17(25)26-23-16(22)14-11(20)5-2-6-12(14)21/h1-7H,(H2,22,23)",KMSNNTIXNDGART-UHFFFAOYSA-N,C17H9Cl4N3O2S,458.9170,-,-,Compound_3965,Spectra_3965
3966,NULL,CAS_RN: NULL,"N-(2,3-Dichlorobenzyl)-N'-methyl-N-(2-thienylmethyl)thiourea",CNC(=S)N(CC1=C(C(=CC=C1)Cl)Cl)CC2=CC=CS2,"InChI=1S/C14H14Cl2N2S2/c1-17-14(19)18(9-11-5-3-7-20-11)8-10-4-2-6-12(15)13(10)16/h2-7H,8-9H2,1H3,(H,17,19)",UEEQTMNECWYWRI-UHFFFAOYSA-N,C14H14Cl2N2S2,343.9975,-,-,Compound_3966,Spectra_3966
3967,NULL,CAS_RN: NULL,2-(4-Methylpiperazino)-N-(2-phenoxyphenyl)acetamide,CN1CCN(CC1)CC(=O)NC2=CC=CC=C2OC3=CC=CC=C3,"InChI=1S/C19H23N3O2/c1-21-11-13-22(14-12-21)15-19(23)20-17-9-5-6-10-18(17)24-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,20,23)",GKRKJKAVJFQUNM-UHFFFAOYSA-N,C19H23N3O2,325.1790,DTXSID20352659,DTXSID20352659,Compound_3967,Spectra_3967
3968,17687240,CAS_RN: 17687-24-0,"5-Nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid",c1(c(c(nc(n1)O)O)N(=O)=O)C(=O)O,"InChI=1S/C5H3N3O6/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3/h(H,10,11)(H2,6,7,9,12)",OPGJGRWULGFTOS-UHFFFAOYSA-N,C5H3N3O6,201.0022,-,-,Compound_3968,Spectra_3968
3969,NULL,CAS_RN: NULL,N-1-{[2-(2-{4-[(Trifluoromethyl)thio]phenoxy}acetyl)hydrazino]carbonyl}-2-chlorobenzamide,C1=CC=C(C(=C1)C(=O)NC(=O)NNC(=O)COC2=CC=C(C=C2)SC(F)(F)F)Cl,"InChI=1S/C17H13ClF3N3O4S/c18-13-4-2-1-3-12(13)15(26)22-16(27)24-23-14(25)9-28-10-5-7-11(8-6-10)29-17(19,20)21/h1-8H,9H2,(H,23,25)(H2,22,24,26,27)",SNTSSUMQBOLBRD-UHFFFAOYSA-N,C17H13ClF3N3O4S,447.0267,-,-,Compound_3969,Spectra_3969
3970,NULL,CAS_RN: NULL,4-({[4-(Trifluoromethyl)anilino]carbonyl}amino)benzenesulfonamide,C1=CC(=CC=C1C(F)(F)F)NC(=O)NC2=CC=C(C=C2)S(=O)(=O)N,"InChI=1S/C14H12F3N3O3S/c15-14(16,17)9-1-3-10(4-2-9)19-13(21)20-11-5-7-12(8-6-11)24(18,22)23/h1-8H,(H2,18,22,23)(H2,19,20,21)",PTTQRLLAHZHAEV-UHFFFAOYSA-N,C14H12F3N3O3S,359.0551,-,-,Compound_3970,Spectra_3970
3971,NULL,CAS_RN: NULL,"3-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-[(4-methylphenyl)thio]pyridine",CC1=CC=C(C=C1)SC2=C(C=CC=N2)N3C(=CC=C3C)C,"InChI=1S/C18H18N2S/c1-13-6-10-16(11-7-13)21-18-17(5-4-12-19-18)20-14(2)8-9-15(20)3/h4-12H,1-3H3",WNGCLYLOROGMRF-UHFFFAOYSA-N,C18H18N2S,294.1191,-,-,Compound_3971,Spectra_3971
3972,NULL,CAS_RN: NULL,Methyl 5-chloro-2-(2-ethoxy-2-oxoethoxy)benzoate,CCOC(=O)COC1=C(C=C(C=C1)Cl)C(=O)OC,"InChI=1S/C12H13ClO5/c1-3-17-11(14)7-18-10-5-4-8(13)6-9(10)12(15)16-2/h4-6H,3,7H2,1-2H3",YLMYBXMHZWFLBG-UHFFFAOYSA-N,C12H13ClO5,272.0452,DTXSID90186640,DTXSID90186640,Compound_3972,Spectra_3972
3973,NULL,CAS_RN: NULL,"2-(Benzylanilino)-1-[1,1'-biphenyl]-4-yl-1-ethanone",C1=CC=C(C=C1)CN(CC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C27H23NO/c29-27(25-18-16-24(17-19-25)23-12-6-2-7-13-23)21-28(26-14-8-3-9-15-26)20-22-10-4-1-5-11-22/h1-19H,20-21H2",KSJMVKAXMBPTIA-UHFFFAOYSA-N,C27H23NO,377.1780,-,-,Compound_3973,Spectra_3973
3974,138525710,CAS_RN: 138525-71-0,"Methyl N-[5-(4-oxo-3,4-dihydrophthalazin-1-yl)-1H-benzo[d]imidazol-2-yl]carbamate",COC(=O)NC1=NC2=C(N1)C=C(C=C2)C3=NNC(=O)C4=CC=CC=C43,"InChI=1S/C17H13N5O3/c1-25-17(24)20-16-18-12-7-6-9(8-13(12)19-16)14-10-4-2-3-5-11(10)15(23)22-21-14/h2-8H,1H3,(H,22,23)(H2,18,19,20,24)",RUTAYAFBXACDGP-UHFFFAOYSA-N,C17H13N5O3,335.1018,-,-,Compound_3974,Spectra_3974
3975,NULL,CAS_RN: NULL,"2-{[5-Hydroxy-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-morpholino-1-ethanone",CC(C1=CC=CC=C1)N2C(=O)NN=C2SCC(=O)N3CCOCC3,"InChI=1S/C16H20N4O3S/c1-12(13-5-3-2-4-6-13)20-15(22)17-18-16(20)24-11-14(21)19-7-9-23-10-8-19/h2-6,12H,7-11H2,1H3,(H,17,22)",RQOZUMHPGLSXHS-UHFFFAOYSA-N,C16H20N4O3S,348.1256,-,-,Compound_3975,Spectra_3975
3976,NULL,CAS_RN: NULL,"3,5-bis(Acetyloxy)-2-(1,3-benzothiazol-2-yl)tetrahydro-2H-pyran-4-yl acetate",CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)C2=NC3=CC=CC=C3S2,"InChI=1S/C18H19NO7S/c1-9(20)24-13-8-23-17(16(26-11(3)22)15(13)25-10(2)21)18-19-12-6-4-5-7-14(12)27-18/h4-7,13,15-17H,8H2,1-3H3",UKYUZPFZYHYAOI-UHFFFAOYSA-N,C18H19NO7S,393.0882,-,-,Compound_3976,Spectra_3976
3977,NULL,CAS_RN: NULL,"7-(Diethylamino)-5-methyl-3-phenyl[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione",CCN(CC)C1=NC(=NC2=C1SC(=S)N2C3=CC=CC=C3)C,"InChI=1S/C16H18N4S2/c1-4-19(5-2)14-13-15(18-11(3)17-14)20(16(21)22-13)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3",UFDOQYOTEFZFKJ-UHFFFAOYSA-N,C16H18N4S2,330.0973,-,-,Compound_3977,Spectra_3977
3978,NULL,CAS_RN: NULL,"N-[4-(4,5-Dihydro-1,3-oxazol-2-yl)phenyl]-N'-[4-(trifluoromethoxy)phenyl]urea",C1COC(=N1)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F,"InChI=1S/C17H14F3N3O3/c18-17(19,20)26-14-7-5-13(6-8-14)23-16(24)22-12-3-1-11(2-4-12)15-21-9-10-25-15/h1-8H,9-10H2,(H2,22,23,24)",GBETXDQYKQPIHJ-UHFFFAOYSA-N,C17H14F3N3O3,365.0987,-,-,Compound_3978,Spectra_3978
3979,NULL,CAS_RN: NULL,"3-{[4-(1,3-Benzodioxol-5-ylmethyl)piperazino]carbonyl}-6,7-dimethoxy-2H-chromen-2-one",COC1=C(C=C2C(=C1)C=C(C(=O)O2)C(=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)OC,"InChI=1S/C24H24N2O7/c1-29-20-11-16-10-17(24(28)33-19(16)12-21(20)30-2)23(27)26-7-5-25(6-8-26)13-15-3-4-18-22(9-15)32-14-31-18/h3-4,9-12H,5-8,13-14H2,1-2H3",BYPOQWLQYDBOQU-UHFFFAOYSA-N,C24H24N2O7,452.1584,-,-,Compound_3979,Spectra_3979
3980,NULL,CAS_RN: NULL,"3,3-Dimethyl-5-oxo-5-[4-(2-pyrimidinyl)piperazino]pentanoic acid",CC(C)(CC(=O)N1CCN(CC1)C2=NC=CC=N2)CC(=O)O,"InChI=1S/C15H22N4O3/c1-15(2,11-13(21)22)10-12(20)18-6-8-19(9-7-18)14-16-4-3-5-17-14/h3-5H,6-11H2,1-2H3,(H,21,22)",XTRHXSWVHXVFSR-UHFFFAOYSA-N,C15H22N4O3,306.1692,-,-,Compound_3980,Spectra_3980
3981,NULL,CAS_RN: NULL,"2-Oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide",C1=C(C(=O)NC(=C1)C(F)(F)F)C(=O)N,"InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-1-3(5(11)13)6(14)12-4/h1-2H,(H2,11,13)(H,12,14)",BZMWJLRKOIRLSU-UHFFFAOYSA-N,C7H5F3N2O2,206.0303,-,-,Compound_3981,Spectra_3981
3982,NULL,CAS_RN: NULL,"5-(4-Chlorophenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione",C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=C(C=C3)Cl,"InChI=1S/C14H10ClN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h1-9H,(H,17,19)",AJOJIGWGJWZBOB-UHFFFAOYSA-N,C14H10ClN3S,287.0284,-,-,Compound_3982,Spectra_3982
3983,NULL,CAS_RN: NULL,"1-(Benzylamino)-3-(3,4-dimethylphenoxy)propan-2-ol",CC1=C(C=C(C=C1)OCC(CNCC2=CC=CC=C2)O)C,"InChI=1S/C18H23NO2/c1-14-8-9-18(10-15(14)2)21-13-17(20)12-19-11-16-6-4-3-5-7-16/h3-10,17,19-20H,11-13H2,1-2H3",HEFPHRMJPGVGHY-UHFFFAOYSA-N,C18H23NO2,285.1729,-,-,Compound_3983,Spectra_3983
3984,NULL,CAS_RN: NULL,"Ethyl 5-{[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino}-1-phenyl-1H-pyrazole-4-carboxylate",CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)NC(=O)CSC3=NC4=CC=CC=C4O3,"InChI=1S/C21H18N4O4S/c1-2-28-20(27)15-12-22-25(14-8-4-3-5-9-14)19(15)24-18(26)13-30-21-23-16-10-6-7-11-17(16)29-21/h3-12H,2,13H2,1H3,(H,24,26)",HGCIJWLRHXBCGU-UHFFFAOYSA-N,C21H18N4O4S,422.1049,-,-,Compound_3984,Spectra_3984
3985,NULL,CAS_RN: NULL,N-(2-Furylmethyl)-N'-pyridin-3-ylthiourea,C1=CC(=CN=C1)NC(=S)NCC2=CC=CO2,"InChI=1S/C11H11N3OS/c16-11(13-8-10-4-2-6-15-10)14-9-3-1-5-12-7-9/h1-7H,8H2,(H2,13,14,16)",GEFDVZCFTXYFLF-UHFFFAOYSA-N,C11H11N3OS,233.0623,-,-,Compound_3985,Spectra_3985
3986,NULL,CAS_RN: NULL,2-(Pyridin-2-ylthio)-N-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]thio}phenyl)acetamide,C1=CC=C(C(=C1)NC(=O)CSC2=CC=CC=N2)SC3=NC=CC(=N3)C(F)(F)F,"InChI=1S/C18H13F3N4OS2/c19-18(20,21)14-8-10-23-17(25-14)28-13-6-2-1-5-12(13)24-15(26)11-27-16-7-3-4-9-22-16/h1-10H,11H2,(H,24,26)",WMCPWBQVCRPMJJ-UHFFFAOYSA-N,C18H13F3N4OS2,422.0483,-,-,Compound_3986,Spectra_3986
3987,NULL,CAS_RN: NULL,"3-Morpholino-4H-[1,2,4]triazino[3,4-b][1,3]benzothiazol-4-one",C1COCCN1C2=NN=C3N(C2=O)C4=CC=CC=C4S3,"InChI=1S/C13H12N4O2S/c18-12-11(16-5-7-19-8-6-16)14-15-13-17(12)9-3-1-2-4-10(9)20-13/h1-4H,5-8H2",YRIMOKFVDIJXPX-UHFFFAOYSA-N,C13H12N4O2S,288.0681,DTXSID10879441,DTXSID10879441,Compound_3987,Spectra_3987
3988,NULL,CAS_RN: NULL,Ethyl 2-{[(3-chlorobenzo[b]thiophen-2-yl)carbonyl]thio}acetate,CCOC(=O)CSC(=O)C1=C(C2=CC=CC=C2S1)Cl,"InChI=1S/C13H11ClO3S2/c1-2-17-10(15)7-18-13(16)12-11(14)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3",GMHDQSOHZADPKQ-UHFFFAOYSA-N,C13H11ClO3S2,313.9838,-,-,Compound_3988,Spectra_3988
3989,86964,CAS_RN: 86-96-4,"Quinazoline-2,4-diol",C1=CC=C2C(=C1)C(=O)NC(=O)N2,"InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)",SDQJTWBNWQABLE-UHFFFAOYSA-N,C8H6N2O2,162.0429,-,-,Compound_3989,Spectra_3989
3990,306934963,CAS_RN: 306934-96-3,5-(2-Thienyl)nicotinic acid,C1=CSC(=C1)C2=CC(=CN=C2)C(=O)O,"InChI=1S/C10H7NO2S/c12-10(13)8-4-7(5-11-6-8)9-2-1-3-14-9/h1-6H,(H,12,13)",DFWKRZGYBOVSKW-UHFFFAOYSA-N,C10H7NO2S,205.0197,-,-,Compound_3990,Spectra_3990
3991,NULL,CAS_RN: NULL,"3-[(2-Chloro-6-fluoroanilino)methylidene]pentane-2,4-dione",CC(=O)C(=CNC1=C(C=CC=C1Cl)F)C(=O)C,"InChI=1S/C12H11ClFNO2/c1-7(16)9(8(2)17)6-15-12-10(13)4-3-5-11(12)14/h3-6,15H,1-2H3",ORAOZKBUXJNRMF-UHFFFAOYSA-N,C12H11ClFNO2,255.0462,-,-,Compound_3991,Spectra_3991
3992,NULL,CAS_RN: NULL,"6,8-Difluoro-1-methyl-2,3-dihydro-1H-pyrazolo[4,3-c]quinolin-3-one",CN1C2=C(C=NC3=C(C=C(C=C32)F)F)C(=O)N1,"InChI=1S/C11H7F2N3O/c1-16-10-6-2-5(12)3-8(13)9(6)14-4-7(10)11(17)15-16/h2-4H,1H3,(H,15,17)",ARGCSXHKQVOKIK-UHFFFAOYSA-N,C11H7F2N3O,235.0557,-,-,Compound_3992,Spectra_3992
3993,NULL,CAS_RN: NULL,1-Benzothiophene-3-carboximidamidine,C1=CC=C2C(=C1)C(=CS2)C(=N)N,"InChI=1S/C9H8N2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H3,10,11)",BCNRAFWCRSRDJT-UHFFFAOYSA-N,C9H8N2S,176.0408,-,-,Compound_3993,Spectra_3993
3994,NULL,CAS_RN: NULL,"2,4-Bis(tert-Butyl)phenyl N-(2-chlorobenzoyl)carbamate",CC(C)(C)C1=CC(=C(C=C1)OC(=O)NC(=O)C2=CC=CC=C2Cl)C(C)(C)C,"InChI=1S/C22H26ClNO3/c1-21(2,3)14-11-12-18(16(13-14)22(4,5)6)27-20(26)24-19(25)15-9-7-8-10-17(15)23/h7-13H,1-6H3,(H,24,25,26)",QISKCUJLEWNKHN-UHFFFAOYSA-N,C22H26ClNO3,387.1601,-,-,Compound_3994,Spectra_3994
3995,NULL,CAS_RN: NULL,"N1-(2,6-Dichlorobenzoyl)-2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazine-1-carboxamide",CN(c1ccc(cc1N(=O)=O)C(F)(F)F)N=C(N=C(c1c(cccc1Cl)Cl)O)O,"InChI=1S/C16H11Cl2F3N4O4/c1-24(11-6-5-8(16(19,20)21)7-12(11)25(28)29)23-15(27)22-14(26)13-9(17)3-2-4-10(13)18/h2-7H,1H3,(H2,22,23,26,27)",MYFAINLWJBHUNK-UHFFFAOYSA-N,C16H11Cl2F3N4O4,450.0109,-,-,Compound_3995,Spectra_3995
3996,143426497,CAS_RN: 143426-49-7,[4-(1H-Pyrazol-1-yl)phenyl]methanol,C1=CN(N=C1)C2=CC=C(C=C2)CO,"InChI=1S/C10H10N2O/c13-8-9-2-4-10(5-3-9)12-7-1-6-11-12/h1-7,13H,8H2",MMGMLIHSHFKRDK-UHFFFAOYSA-N,C10H10N2O,174.0793,-,-,Compound_3996,Spectra_3996
3997,NULL,CAS_RN: NULL,"N'1-[4-(Dimethylamino)benzoyl]-3-(1,3-benzodioxol-5-yl)prop-2-enohydrazide",CN(C)C1=CC=C(C=C1)C(=O)NNC(=O)C=CC2=CC3=C(C=C2)OCO3,"InChI=1S/C19H19N3O4/c1-22(2)15-7-5-14(6-8-15)19(24)21-20-18(23)10-4-13-3-9-16-17(11-13)26-12-25-16/h3-11H,12H2,1-2H3,(H,20,23)(H,21,24)/b10-4+",WTYHCELXICABQE-ONNFQVAWSA-N,C19H19N3O4,353.1376,-,-,Compound_3997,Spectra_3997
3998,NULL,CAS_RN: NULL,"4-fluoro-2-[2-(2,4,6-trichlorophenyl)ethanhydrazonoyl]phenyl 2-fluorobenzoate",CC(=NNC1=C(C=C(C=C1Cl)Cl)Cl)C2=C(C=CC(=C2)F)OC(=O)C3=CC=CC=C3F,"InChI=1S/C21H13Cl3F2N2O2/c1-11(27-28-20-16(23)8-12(22)9-17(20)24)15-10-13(25)6-7-19(15)30-21(29)14-4-2-3-5-18(14)26/h2-10,28H,1H3/b27-11+",RHXJEIZBXVKKAW-LUOAPIJWSA-N,C21H13Cl3F2N2O2,468.0011,-,-,Compound_3998,Spectra_3998
3999,NULL,CAS_RN: NULL,"N,N-Dimethyl-N'-(5-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-1,3,4-thiadiazol-2-yl)iminoformamide",CN(C)/C=N/c1nnc(Sc2ccc(cc2N(=O)=O)C(F)(F)F)s1,"InChI=1S/C12H10F3N5O2S2/c1-19(2)6-16-10-17-18-11(24-10)23-9-4-3-7(12(13,14)15)5-8(9)20(21)22/h3-6H,1-2H3/b16-6+",BCWBVHGBHGKHDZ-OMCISZLKSA-N,C12H10F3N5O2S2,377.0228,DTXSID80384613,DTXSID80384613,Compound_3999,Spectra_3999
4000,NULL,CAS_RN: NULL,N-(4-Chlorophenyl)-4-[(4-methylphenyl)sulfonyl]-3-nitrobenzamide,Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1N(=O)=O)C(=O)Nc1ccc(cc1)Cl,"InChI=1S/C20H15ClN2O5S/c1-13-2-9-17(10-3-13)29(27,28)19-11-4-14(12-18(19)23(25)26)20(24)22-16-7-5-15(21)6-8-16/h2-12H,1H3,(H,22,24)",QUVSXJZDXQMWMX-UHFFFAOYSA-N,C20H15ClN2O5S,430.0390,-,-,Compound_4000,Spectra_4000
4001,NULL,CAS_RN: NULL,"2-[4-(3,4-Dichlorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl]acetonitrile",C1=CC(=C(C=C1N2C(=NNC2=S)CC#N)Cl)Cl,"InChI=1S/C10H6Cl2N4S/c11-7-2-1-6(5-8(7)12)16-9(3-4-13)14-15-10(16)17/h1-2,5H,3H2,(H,15,17)",YWLJWSBPAVYSOB-UHFFFAOYSA-N,C10H6Cl2N4S,283.9690,-,-,Compound_4001,Spectra_4001
4002,NULL,CAS_RN: NULL,"N,N'-Bis[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]urea",CC1=C(C(=NO1)C2=CC=CC=C2Cl)NC(=O)NC3=C(ON=C3C4=CC=CC=C4Cl)C,"InChI=1S/C21H16Cl2N4O3/c1-11-17(19(26-29-11)13-7-3-5-9-15(13)22)24-21(28)25-18-12(2)30-27-20(18)14-8-4-6-10-16(14)23/h3-10H,1-2H3,(H2,24,25,28)",CPFRTFMHIZRUCH-UHFFFAOYSA-N,C21H16Cl2N4O3,442.0599,-,-,Compound_4002,Spectra_4002
4003,NULL,CAS_RN: NULL,4-Methyl N4-(4-methoxyphenyl)morpholine-4-carboximidothioate,COc1ccc(cc1)/N=C(/N2CCOCC2)\SC,"InChI=1S/C13H18N2O2S/c1-16-12-5-3-11(4-6-12)14-13(18-2)15-7-9-17-10-8-15/h3-6H,7-10H2,1-2H3/b14-13-",ADWYXMRFPLOTPV-YPKPFQOOSA-N,C13H18N2O2S,266.1089,-,-,Compound_4003,Spectra_4003
4004,NULL,CAS_RN: NULL,2-Fluoro-6-(4-methoxyphenoxy)benzonitrile,COC1=CC=C(C=C1)OC2=C(C(=CC=C2)F)C#N,"InChI=1S/C14H10FNO2/c1-17-10-5-7-11(8-6-10)18-14-4-2-3-13(15)12(14)9-16/h2-8H,1H3",ZQMZRWJCULMXQS-UHFFFAOYSA-N,C14H10FNO2,243.0696,-,-,Compound_4004,Spectra_4004
4005,NULL,CAS_RN: NULL,"N-[3-(tert-Butyl)-1-phenyl-1H-pyrazol-5-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide",CC1=C(C(=C(C(=C1C)C)S(=O)(=O)NC2=CC(=NN2C3=CC=CC=C3)C(C)(C)C)C)C,"InChI=1S/C24H31N3O2S/c1-15-16(2)18(4)23(19(5)17(15)3)30(28,29)26-22-14-21(24(6,7)8)25-27(22)20-12-10-9-11-13-20/h9-14,26H,1-8H3",NKRMLBSYJZKLCM-UHFFFAOYSA-N,C24H31N3O2S,425.2137,-,-,Compound_4005,Spectra_4005
4006,NULL,CAS_RN: NULL,"4-(tert-Butyl)-2-[(2,4-dinitrophenyl)thio]-1,3-thiazole",CC(C)(C)c1csc(n1)Sc1ccc(cc1N(=O)=O)N(=O)=O,"InChI=1S/C13H13N3O4S2/c1-13(2,3)11-7-21-12(14-11)22-10-5-4-8(15(17)18)6-9(10)16(19)20/h4-7H,1-3H3",NBJNKGKYZKYXJB-UHFFFAOYSA-N,C13H13N3O4S2,339.0347,-,-,Compound_4006,Spectra_4006
4007,NULL,CAS_RN: NULL,"N-(3-Chloro-2,6-dimethoxy-5-nitrobenzoyl)-N'-(2,6-dimethylphenyl)urea",Cc1cccc(C)c1N=C(N=C(c1c(c(cc(c1OC)N(=O)=O)Cl)OC)O)O,"InChI=1S/C18H18ClN3O6/c1-9-6-5-7-10(2)14(9)20-18(24)21-17(23)13-15(27-3)11(19)8-12(22(25)26)16(13)28-4/h5-8H,1-4H3,(H2,20,21,23,24)",CBWBENNKCRRYEV-UHFFFAOYSA-N,C18H18ClN3O6,407.0884,-,-,Compound_4007,Spectra_4007
4008,NULL,CAS_RN: NULL,"3-[2-({[(4-chloroanilino)carbonyl]oxy}imino)propyl]-1-(5-methylisoxazol-3-yl)-1H-1,2,4-triazole",CC1=CC(=NO1)N2C=NC(=N2)CC(=NOC(=O)NC3=CC=C(C=C3)Cl)C,"InChI=1S/C16H15ClN6O3/c1-10(21-26-16(24)19-13-5-3-12(17)4-6-13)7-14-18-9-23(20-14)15-8-11(2)25-22-15/h3-6,8-9H,7H2,1-2H3,(H,19,24)/b21-10+",PMESTAPKHLWNIX-UFFVCSGVSA-N,C16H15ClN6O3,374.0894,-,-,Compound_4008,Spectra_4008
4009,NULL,CAS_RN: NULL,"2-{2-[(5-Chloro-3-pyridyl)oxy]-5-nitrophenyl}-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole",c1cc(ccc1c1nnc(c2cc(ccc2Oc2cc(cnc2)Cl)N(=O)=O)o1)C(F)(F)F,"InChI=1S/C20H10ClF3N4O4/c21-13-7-15(10-25-9-13)31-17-6-5-14(28(29)30)8-16(17)19-27-26-18(32-19)11-1-3-12(4-2-11)20(22,23)24/h1-10H",YEIMGZLMEIKWES-UHFFFAOYSA-N,C20H10ClF3N4O4,462.0343,-,-,Compound_4009,Spectra_4009
4010,NULL,CAS_RN: NULL,Ethyl 2-({[2-(methylthio)-3-pyridyl]carbonyl}amino)acetate,CCOC(=O)CNC(=O)C1=C(N=CC=C1)SC,"InChI=1S/C11H14N2O3S/c1-3-16-9(14)7-13-10(15)8-5-4-6-12-11(8)17-2/h4-6H,3,7H2,1-2H3,(H,13,15)",MIAWRLCCUGFSNL-UHFFFAOYSA-N,C11H14N2O3S,254.0725,DTXSID30369516,DTXSID30369516,Compound_4010,Spectra_4010
4011,NULL,CAS_RN: NULL,"N3-(5-Methylisoxazol-3-yl)-2,5-dichlorothiophene-3-carboxamide",CC1=CC(=NO1)NC(=O)C2=C(SC(=C2)Cl)Cl,"InChI=1S/C9H6Cl2N2O2S/c1-4-2-7(13-15-4)12-9(14)5-3-6(10)16-8(5)11/h2-3H,1H3,(H,12,13,14)",ZLJRRZXGSJTXNL-UHFFFAOYSA-N,C9H6Cl2N2O2S,275.9527,-,-,Compound_4011,Spectra_4011
4012,NULL,CAS_RN: NULL,"5-[(2,4-Dinitrophenyl)thio]-4-[(4-methylphenyl)sulfonyl]-1,3-thiazole",Cc1ccc(cc1)S(=O)(=O)c1c(scn1)Sc1ccc(cc1N(=O)=O)N(=O)=O,"InChI=1S/C16H11N3O6S3/c1-10-2-5-12(6-3-10)28(24,25)15-16(26-9-17-15)27-14-7-4-11(18(20)21)8-13(14)19(22)23/h2-9H,1H3",JTSRZMJAMWYTKA-UHFFFAOYSA-N,C16H11N3O6S3,436.9810,DTXSID50160704,DTXSID50160704,Compound_4012,Spectra_4012
4013,NULL,CAS_RN: NULL,"N1-Allyl-N1-{2-[4-(2-chlorobenzylidene)-5-oxo-4,5-dihydro-1,3-oxazol-2-yl]phenyl}-4-methylbenzene-1-sulfonamide",CC1=CC=C(C=C1)S(=O)(=O)N(CC=C)C2=CC=CC=C2C3=NC(=CC4=CC=CC=C4Cl)C(=O)O3,"InChI=1S/C26H21ClN2O4S/c1-3-16-29(34(31,32)20-14-12-18(2)13-15-20)24-11-7-5-9-21(24)25-28-23(26(30)33-25)17-19-8-4-6-10-22(19)27/h3-15,17H,1,16H2,2H3/b23-17-",OBPZBJMAJVOZHX-QJOMJCCJSA-N,C26H21ClN2O4S,492.0911,-,-,Compound_4013,Spectra_4013
4014,NULL,CAS_RN: NULL,"4-[(Dimethylamino)methylidene]-2-[2-(methylthio)-3-pyridyl]-4,5-dihydro-1,3-oxazol-5-one",CN(C)C=C1C(=O)OC(=N1)C2=C(N=CC=C2)SC,"InChI=1S/C12H13N3O2S/c1-15(2)7-9-12(16)17-10(14-9)8-5-4-6-13-11(8)18-3/h4-7H,1-3H3/b9-7-",BFFJBKGBTQTQGZ-CLFYSBASSA-N,C12H13N3O2S,263.0728,-,-,Compound_4014,Spectra_4014
4015,NULL,CAS_RN: NULL,"1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione",CN1C(=CC(=O)N(C1=O)C)N2CCOCC2,"InChI=1S/C10H15N3O3/c1-11-8(13-3-5-16-6-4-13)7-9(14)12(2)10(11)15/h7H,3-6H2,1-2H3",GIHLOYIOGWLQNV-UHFFFAOYSA-N,C10H15N3O3,225.1113,-,-,Compound_4015,Spectra_4015
4016,NULL,CAS_RN: NULL,"1,3-Dibenzylhexahydropyrimidine-5-carbonitrile",C1C(CN(CN1CC2=CC=CC=C2)CC3=CC=CC=C3)C#N,"InChI=1S/C19H21N3/c20-11-19-14-21(12-17-7-3-1-4-8-17)16-22(15-19)13-18-9-5-2-6-10-18/h1-10,19H,12-16H2",PSDQOOQJPHTEIA-UHFFFAOYSA-N,C19H21N3,291.1735,-,-,Compound_4016,Spectra_4016
4017,NULL,CAS_RN: NULL,"N1-Methyl-N1-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-2-{[5-(trifluoromethyl)-2-pyridyl]thio}acetamide",CN1C(=C2CCCCC2=N1)N(C)C(=O)CSC3=NC=C(C=C3)C(F)(F)F,"InChI=1S/C17H19F3N4OS/c1-23(16-12-5-3-4-6-13(12)22-24(16)2)15(25)10-26-14-8-7-11(9-21-14)17(18,19)20/h7-9H,3-6,10H2,1-2H3",IHUFTXJPCMTFSA-UHFFFAOYSA-N,C17H19F3N4OS,384.1232,-,-,Compound_4017,Spectra_4017
4018,NULL,CAS_RN: NULL,"N-(2,4-Difluorophenyl)-N'-(4-methoxy-2-nitrophenyl)thiourea",COc1ccc(c(c1)N(=O)=O)NC(=Nc1ccc(cc1F)F)S,"InChI=1S/C14H11F2N3O3S/c1-22-9-3-5-12(13(7-9)19(20)21)18-14(23)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H2,17,18,23)",PSUFPCPTTRXCER-UHFFFAOYSA-N,C14H11F2N3O3S,339.0489,-,-,Compound_4018,Spectra_4018
4019,NULL,CAS_RN: NULL,"2-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]carbonyl}amino)-4,5-dimethoxybenzoic acid",COC1=C(C=C(C(=C1)C(=O)O)NC(=O)C2=C(C=C(C=N2)C(F)(F)F)Cl)OC,"InChI=1S/C16H12ClF3N2O5/c1-26-11-4-8(15(24)25)10(5-12(11)27-2)22-14(23)13-9(17)3-7(6-21-13)16(18,19)20/h3-6H,1-2H3,(H,22,23)(H,24,25)",LORFFZAQIFUMLR-UHFFFAOYSA-N,C16H12ClF3N2O5,404.0387,DTXSID70379391,DTXSID70379391,Compound_4019,Spectra_4019
4020,NULL,CAS_RN: NULL,"3-(1,3-Benzodioxol-5-yl)-2-cyanoacrylamide",C1OC2=C(O1)C=C(C=C2)C=C(C#N)C(=O)N,"InChI=1S/C11H8N2O3/c12-5-8(11(13)14)3-7-1-2-9-10(4-7)16-6-15-9/h1-4H,6H2,(H2,13,14)/b8-3-",CBMXFPHUADQWJW-BAQGIRSFSA-N,C11H8N2O3,216.0535,DTXSID90353052,DTXSID90353052,Compound_4020,Spectra_4020
4021,NULL,CAS_RN: NULL,"N1-(2-Amino-1-{[(4,6-dimethoxypyrimidin-2-yl)amino]methyl}-2-oxoethyl)benzamide",COC1=CC(=NC(=N1)NCC(C(=O)N)NC(=O)C2=CC=CC=C2)OC,"InChI=1S/C16H19N5O4/c1-24-12-8-13(25-2)21-16(20-12)18-9-11(14(17)22)19-15(23)10-6-4-3-5-7-10/h3-8,11H,9H2,1-2H3,(H2,17,22)(H,19,23)(H,18,20,21)",INSUBHIYTXATKW-UHFFFAOYSA-N,C16H19N5O4,345.1437,-,-,Compound_4021,Spectra_4021
4022,6266495,CAS_RN: 6266-49-5,"2-Phenyl-1,2-dihydrophthalazin-1-one",C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C=N2,InChI=1S/C14H10N2O/c17-14-13-9-5-4-6-11(13)10-15-16(14)12-7-2-1-3-8-12/h1-10H,BCCBXCGRKOKWBZ-UHFFFAOYSA-N,C14H10N2O,222.0793,-,-,Compound_4022,Spectra_4022
4023,NULL,CAS_RN: NULL,Ethyl 5-hydroxy-6-nitro-4-oxo-8-propyl-4H-chromene-2-carboxylate,CCCc1cc(c(c2c(=O)cc(C(=O)OCC)oc12)O)N(=O)=O,"InChI=1S/C15H15NO7/c1-3-5-8-6-9(16(20)21)13(18)12-10(17)7-11(23-14(8)12)15(19)22-4-2/h6-7,18H,3-5H2,1-2H3",BZDOLPWPMDFJKS-UHFFFAOYSA-N,C15H15NO7,321.0849,-,-,Compound_4023,Spectra_4023
4024,NULL,CAS_RN: NULL,"N1-(2-Cyanoethyl)-N1-(4-pyridylmethyl)-3,4,5-trimethoxybenzamide",COC1=CC(=CC(=C1OC)OC)C(=O)N(CCC#N)CC2=CC=NC=C2,"InChI=1S/C19H21N3O4/c1-24-16-11-15(12-17(25-2)18(16)26-3)19(23)22(10-4-7-20)13-14-5-8-21-9-6-14/h5-6,8-9,11-12H,4,10,13H2,1-3H3",HUCNZSPAWVKACH-UHFFFAOYSA-N,C19H21N3O4,355.1532,-,-,Compound_4024,Spectra_4024
4025,81864473,CAS_RN: 81864-47-3,"6,7-Dihydro-1H-[1,4]dioxino[2',3' 4,5]benzo[d]imidazole-2-thiol",C1COC2=C(O1)C=C3C(=C2)NC(=S)N3,"InChI=1S/C9H8N2O2S/c14-9-10-5-3-7-8(4-6(5)11-9)13-2-1-12-7/h3-4H,1-2H2,(H2,10,11,14)",PMTXBVARJFBMAC-UHFFFAOYSA-N,C9H8N2O2S,208.0306,-,-,Compound_4025,Spectra_4025
4026,NULL,CAS_RN: NULL,"4-(2,6-Dimethylmorpholino)thieno[3,2-d]pyrimidine",CC1CN(CC(O1)C)C2=NC=NC3=C2SC=C3,"InChI=1S/C12H15N3OS/c1-8-5-15(6-9(2)16-8)12-11-10(3-4-17-11)13-7-14-12/h3-4,7-9H,5-6H2,1-2H3",SVUFRCMCWNRJQQ-UHFFFAOYSA-N,C12H15N3OS,249.0936,-,-,Compound_4026,Spectra_4026
4027,175137345,CAS_RN: 175137-34-5,1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide,C1=CC(=CC=C1N2C(=C(C=N2)C(=O)NN)C(F)(F)F)Cl,"InChI=1S/C11H8ClF3N4O/c12-6-1-3-7(4-2-6)19-9(11(13,14)15)8(5-17-19)10(20)18-16/h1-5H,16H2,(H,18,20)",XAUUHCLUKWEZCQ-UHFFFAOYSA-N,C11H8ClF3N4O,304.0339,DTXSID30235343,DTXSID30235343,Compound_4027,Spectra_4027
4028,NULL,CAS_RN: NULL,2-[(2-Carboxyethyl)thio]benzoic acid,C1=CC=C(C(=C1)C(=O)O)SCCC(=O)O,"InChI=1S/C10H10O4S/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)",NDKGQQDWNLMZND-UHFFFAOYSA-N,C10H10O4S,226.0300,DTXSID40379989,DTXSID40379989,Compound_4028,Spectra_4028
4029,NULL,CAS_RN: NULL,"Dimethyl 4-oxo-1,4-dihydrothieno[3,4-b]pyridine-2,3-dicarboxylate",COC(=O)C1=C(NC2=CSC=C2C1=O)C(=O)OC,"InChI=1S/C11H9NO5S/c1-16-10(14)7-8(11(15)17-2)12-6-4-18-3-5(6)9(7)13/h3-4,12H,1-2H3",FBAWMDJIXFQRSZ-UHFFFAOYSA-N,C11H9NO5S,267.0201,-,-,Compound_4029,Spectra_4029
4030,NULL,CAS_RN: NULL,Methyl 3-[2-({[3-(2-chloro-6-fluorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate,CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3=C(C=CC(=C3)C(F)(F)F)OC4=C(SC=C4)C(=O)OC,"InChI=1S/C24H15ClF4N2O5S/c1-11-18(20(31-36-11)19-13(25)4-3-5-14(19)26)22(32)30-15-10-12(24(27,28)29)6-7-16(15)35-17-8-9-37-21(17)23(33)34-2/h3-10H,1-2H3,(H,30,32)",XTCODBYMUXQLTJ-UHFFFAOYSA-N,C24H15ClF4N2O5S,554.0326,-,-,Compound_4030,Spectra_4030
4031,NULL,CAS_RN: NULL,"N-[3,5-bis(trifluoromethyl)phenyl]-N'-[2-(2-oxo-1-imidazolidinyl)ethyl]thiourea",C1CN(C(=O)N1)CCNC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F,"InChI=1S/C14H14F6N4OS/c15-13(16,17)8-5-9(14(18,19)20)7-10(6-8)23-11(26)21-1-3-24-4-2-22-12(24)25/h5-7H,1-4H2,(H,22,25)(H2,21,23,26)",ZPMMPPMTBUMGBH-UHFFFAOYSA-N,C14H14F6N4OS,400.0793,-,-,Compound_4031,Spectra_4031
4032,NULL,CAS_RN: NULL,"2-(2,5-dimethyl-1H-pyrrol-1-yl)-N'-(2-furylcarbonyl)-4,5-dimethoxybenzohydrazide",CC1=CC=C(N1C2=CC(=C(C=C2C(=O)NNC(=O)C3=CC=CO3)OC)OC)C,"InChI=1S/C20H21N3O5/c1-12-7-8-13(2)23(12)15-11-18(27-4)17(26-3)10-14(15)19(24)21-22-20(25)16-6-5-9-28-16/h5-11H,1-4H3,(H,21,24)(H,22,25)",KVPUGSOMRNMIRF-UHFFFAOYSA-N,C20H21N3O5,383.1481,-,-,Compound_4032,Spectra_4032
4033,NULL,CAS_RN: NULL,9H-Fluoren-4-yl(piperidino)methanone,C1CCN(CC1)C(=O)C2=C3C(=CC=C2)CC4=CC=CC=C43,"InChI=1S/C19H19NO/c21-19(20-11-4-1-5-12-20)17-10-6-8-15-13-14-7-2-3-9-16(14)18(15)17/h2-3,6-10H,1,4-5,11-13H2",AJGMCYGFFBIENV-UHFFFAOYSA-N,C19H19NO,277.1467,-,-,Compound_4033,Spectra_4033
4034,NULL,CAS_RN: NULL,"N-(1-Benzylpiperidin-4-yl)-6-phenylthieno[3,2-d]pyrimidin-4-amine",C1CN(CCC1NC2=NC=NC3=C2SC(=C3)C4=CC=CC=C4)CC5=CC=CC=C5,"InChI=1S/C24H24N4S/c1-3-7-18(8-4-1)16-28-13-11-20(12-14-28)27-24-23-21(25-17-26-24)15-22(29-23)19-9-5-2-6-10-19/h1-10,15,17,20H,11-14,16H2,(H,25,26,27)",BVWZXNUIZVYPCJ-UHFFFAOYSA-N,C24H24N4S,400.1722,DTXSID40380116,DTXSID40380116,Compound_4034,Spectra_4034
4035,NULL,CAS_RN: NULL,Acetylarginine,CC(=O)NC(CCCN=C(N)N)C(=O)O,"InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)",SNEIUMQYRCDYCH-UHFFFAOYSA-N,C8H16N4O3,216.1222,-,-,Compound_4035,Spectra_4035
4036,NULL,CAS_RN: NULL,3-[(2-Aminophenyl)thio]-1-[2-(benzyloxy)phenyl]-3-phenylpropan-1-one,C1=CC=C(C=C1)COC2=CC=CC=C2C(=O)CC(C3=CC=CC=C3)SC4=CC=CC=C4N,"InChI=1S/C28H25NO2S/c29-24-16-8-10-18-27(24)32-28(22-13-5-2-6-14-22)19-25(30)23-15-7-9-17-26(23)31-20-21-11-3-1-4-12-21/h1-18,28H,19-20,29H2",AWHUPTMENPKGFY-UHFFFAOYSA-N,C28H25NO2S,439.1606,-,-,Compound_4036,Spectra_4036
4037,NULL,CAS_RN: NULL,"4-Methoxybenzaldehyde N-[6-(tert-butyl)thieno[3,2-d]pyrimidin-4-yl]hydrazone",CC(C)(C)C1=CC2=C(S1)C(=NC=N2)NN=CC3=CC=C(C=C3)OC,"InChI=1S/C18H20N4OS/c1-18(2,3)15-9-14-16(24-15)17(20-11-19-14)22-21-10-12-5-7-13(23-4)8-6-12/h5-11H,1-4H3,(H,19,20,22)/b21-10+",XKLAFGYKBRWMIK-UFFVCSGVSA-N,C18H20N4OS,340.1358,-,-,Compound_4037,Spectra_4037
4038,NULL,CAS_RN: NULL,2-[1-(2-Thienyl)ethylidene]hydrazine-1-carbothioamide,CC(=NNC(=S)N)C1=CC=CS1,"InChI=1S/C7H9N3S2/c1-5(9-10-7(8)11)6-3-2-4-12-6/h2-4H,1H3,(H3,8,10,11)/b9-5+",PJVHAJJEMJNPHN-WEVVVXLNSA-N,C7H9N3S2,199.0238,-,-,Compound_4038,Spectra_4038
4039,21633590,CAS_RN: 21633-59-0,"N1-(4-Oxo-2-thioxo-1,3-thiazolan-3-yl)acetamide",CC(=O)NN1C(=O)CSC1=S,"InChI=1S/C5H6N2O2S2/c1-3(8)6-7-4(9)2-11-5(7)10/h2H2,1H3,(H,6,8)",CHEDTZNVMMEMLY-UHFFFAOYSA-N,C5H6N2O2S2,189.9871,-,-,Compound_4039,Spectra_4039
4040,NULL,CAS_RN: NULL,"6-Chloro-3-(3,4-dimethoxyphenyl)-2-methyl-4-phenylquinoline",CC1=C(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC,"InChI=1S/C24H20ClNO2/c1-15-23(17-9-12-21(27-2)22(13-17)28-3)24(16-7-5-4-6-8-16)19-14-18(25)10-11-20(19)26-15/h4-14H,1-3H3",FVVURMPCGUWQAJ-UHFFFAOYSA-N,C24H20ClNO2,389.1183,-,-,Compound_4040,Spectra_4040
4041,73109394,CAS_RN: 73109-39-4,"2-(Methylthio)-4,5,6,7-tetrahydropyrimido[5,4-d][1,3]thiazole-5,7-dithione",CSC1=NC2=C(S1)NC(=S)NC2=S,"InChI=1S/C6H5N3S4/c1-12-6-7-2-3(10)8-5(11)9-4(2)13-6/h1H3,(H2,8,9,10,11)",YVFHEBZPVMDKEG-UHFFFAOYSA-N,C6H5N3S4,246.9366,-,-,Compound_4041,Spectra_4041
4042,13161858,CAS_RN: 13161-85-8,"1,3,4,10-Tetrahydro-9(2H)-acridinone",C1CCC2=C(C1)C(=O)C3=CC=CC=C3N2,"InChI=1S/C13H13NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H,14,15)",CVEXTAUZJWYDJX-UHFFFAOYSA-N,C13H13NO,199.0997,-,-,Compound_4042,Spectra_4042
4043,626222,CAS_RN: 626-22-2,"1,3-Phenylenediacetonitrile",C1=CC(=CC(=C1)CC#N)CC#N,"InChI=1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2",GRPFZJNUYXIVSL-UHFFFAOYSA-N,C10H8N2,156.0687,-,-,Compound_4043,Spectra_4043
4044,NULL,CAS_RN: NULL,3-{[(Cyclohexylcarbonyl)oxy]imino}-8-methyl-8-azabicyclo[3.2.1]octane,CN1C2CCC1CC(=NOC(=O)C3CCCCC3)C2,"InChI=1S/C15H24N2O2/c1-17-13-7-8-14(17)10-12(9-13)16-19-15(18)11-5-3-2-4-6-11/h11,13-14H,2-10H2,1H3",WTMTUVSXDOKSQV-UHFFFAOYSA-N,C15H24N2O2,264.1838,-,-,Compound_4044,Spectra_4044
4045,NULL,CAS_RN: NULL,"5-(3-Nitrophenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine",c1ccc(cc1)C1=NN2C(C1)c1ccccc1OC2c1cccc(c1)N(=O)=O,"InChI=1S/C22H17N3O3/c26-25(27)17-10-6-9-16(13-17)22-24-20(18-11-4-5-12-21(18)28-22)14-19(23-24)15-7-2-1-3-8-15/h1-13,20,22H,14H2",XDCKXQFMERWWFC-UHFFFAOYSA-N,C22H17N3O3,371.1270,-,-,Compound_4045,Spectra_4045
4046,NULL,CAS_RN: NULL,2-{2-Oxo-2-[4-(1H-pyrrol-1-yl)piperidino]ethoxy}acetic acid,C1CN(CCC1N2C=CC=C2)C(=O)COCC(=O)O,"InChI=1S/C13H18N2O4/c16-12(9-19-10-13(17)18)15-7-3-11(4-8-15)14-5-1-2-6-14/h1-2,5-6,11H,3-4,7-10H2,(H,17,18)",CTFDOZUUGNTVSG-UHFFFAOYSA-N,C13H18N2O4,266.1267,-,-,Compound_4046,Spectra_4046
4047,NULL,CAS_RN: NULL,Benzyl 2-oxohexahydrocyclopropa[d]imidazole-1-carboxylate,C1C2C1N(C(=O)N2)C(=O)OCC3=CC=CC=C3,"InChI=1S/C12H12N2O3/c15-11-13-9-6-10(9)14(11)12(16)17-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,15)",MTQBCNWSXOYUJM-UHFFFAOYSA-N,C12H12N2O3,232.0848,-,-,Compound_4047,Spectra_4047
4048,NULL,CAS_RN: NULL,"2-[(5-Bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol",C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)CO)O)O)O)Cl)Br,"InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2",OPIFSICVWOWJMJ-UHFFFAOYSA-N,C14H15BrClNO6,406.9771,-,-,Compound_4048,Spectra_4048
4049,NULL,CAS_RN: NULL,"2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 2,4-dichlorobenzoate",Cc1ncc(n1CCOC(=O)c1ccc(cc1Cl)Cl)N(=O)=O,"InChI=1S/C13H11Cl2N3O4/c1-8-16-7-12(18(20)21)17(8)4-5-22-13(19)10-3-2-9(14)6-11(10)15/h2-3,6-7H,4-5H2,1H3",UPOGOBRIGAKYDA-UHFFFAOYSA-N,C13H11Cl2N3O4,343.0127,-,-,Compound_4049,Spectra_4049
4050,297147956,CAS_RN: 297147-95-6,"4-[4-(4-Fluorophenoxy)-5-methyl-1H-3-pyrazolyl]-1,3-benzenediol",Cc1c(c(n[nH]1)c2ccc(cc2O)O)Oc3ccc(cc3)F,"InChI=1S/C16H13FN2O3/c1-9-16(22-12-5-2-10(17)3-6-12)15(19-18-9)13-7-4-11(20)8-14(13)21/h2-8,20-21H,1H3,(H,18,19)",GJKRGPNMAMNZDR-UHFFFAOYSA-N,C16H13FN2O3,300.0910,-,-,Compound_4050,Spectra_4050
4051,NULL,CAS_RN: NULL,"Methyl 2-[2,6-dioxo-4-(3,4,5-trimethoxyphenyl)piperidino]-4,5-dimethoxybenzoate",COC1=CC(=CC(=C1OC)OC)C2CC(=O)N(C(=O)C2)C3=CC(=C(C=C3C(=O)OC)OC)OC,"InChI=1S/C24H27NO9/c1-29-17-11-15(24(28)34-6)16(12-18(17)30-2)25-21(26)9-14(10-22(25)27)13-7-19(31-3)23(33-5)20(8-13)32-4/h7-8,11-12,14H,9-10H2,1-6H3",IIOBSDVOIFUGLM-UHFFFAOYSA-N,C24H27NO9,473.1686,-,-,Compound_4051,Spectra_4051
4052,NULL,CAS_RN: NULL,"3-{[1-(4-Hydroxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]thio}indan-1-one",C1C(C(=O)C2=CC=CC=C21)SC3=NN=NN3C4=CC=C(C=C4)O,"InChI=1S/C16H12N4O2S/c21-12-7-5-11(6-8-12)20-16(17-18-19-20)23-14-9-10-3-1-2-4-13(10)15(14)22/h1-8,14,21H,9H2",QXMFOJSNAFAKPN-UHFFFAOYSA-N,C16H12N4O2S,324.0681,-,-,Compound_4052,Spectra_4052
4053,NULL,CAS_RN: NULL,Methyl 5-{[4-(4-chlorophenyl)-4-hydroxypiperidino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate,CN1C(=CC=C1S(=O)(=O)N2CCC(CC2)(C3=CC=C(C=C3)Cl)O)C(=O)OC,"InChI=1S/C18H21ClN2O5S/c1-20-15(17(22)26-2)7-8-16(20)27(24,25)21-11-9-18(23,10-12-21)13-3-5-14(19)6-4-13/h3-8,23H,9-12H2,1-2H3",ZDKAATXNULNDFP-UHFFFAOYSA-N,C18H21ClN2O5S,412.0860,-,-,Compound_4053,Spectra_4053
4054,1874857,CAS_RN: 1874-85-7,"3-(2,6-Dioxocyclohexyl)propanenitrile",C1CC(=O)C(C(=O)C1)CCC#N,"InChI=1S/C9H11NO2/c10-6-2-3-7-8(11)4-1-5-9(7)12/h7H,1-5H2",LQVPJLFILJGCEX-UHFFFAOYSA-N,C9H11NO2,165.0790,DTXSID40384472,DTXSID40384472,Compound_4054,Spectra_4054
4055,181048544,CAS_RN: 181048-54-4,7-Methyl-2-phenylquinoline-4-carboxylic acid,CC1=CC2=C(C=C1)C(=CC(=N2)C3=CC=CC=C3)C(=O)O,"InChI=1S/C17H13NO2/c1-11-7-8-13-14(17(19)20)10-15(18-16(13)9-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)",FTDDWOPSQXABQF-UHFFFAOYSA-N,C17H13NO2,263.0946,-,-,Compound_4055,Spectra_4055
4056,NULL,CAS_RN: NULL,"Methyl 5-({2-[(7-hydroxy-5-oxo-4,5-dihydrothieno[3,2-b]pyridin-6-yl)carbonyl]hydrazino}sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate",CN1C(=CC=C1S(=O)(=O)NNC(=O)C2=C(C3=C(C=CS3)NC2=O)O)C(=O)OC,"InChI=1S/C15H14N4O7S2/c1-19-8(15(23)26-2)3-4-9(19)28(24,25)18-17-14(22)10-11(20)12-7(5-6-27-12)16-13(10)21/h3-6,18H,1-2H3,(H,17,22)(H2,16,20,21)",UKYKMUVMHMNWKL-UHFFFAOYSA-N,C15H14N4O7S2,426.0304,-,-,Compound_4056,Spectra_4056
4057,NULL,CAS_RN: NULL,"N-(1,3-Benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide",C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC4=CC=CC=C4S3,"InChI=1S/C17H13NO3S/c19-17(16-8-12-3-1-2-4-15(12)22-16)18-9-11-5-6-13-14(7-11)21-10-20-13/h1-8H,9-10H2,(H,18,19)",SDUCMVTXSUAROP-UHFFFAOYSA-N,C17H13NO3S,311.0616,-,-,Compound_4057,Spectra_4057
4058,NULL,CAS_RN: NULL,"2-Chloro-3-(octylamino)-1,4-dihydronaphthalene-1,4-dione",CCCCCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl,"InChI=1S/C18H22ClNO2/c1-2-3-4-5-6-9-12-20-16-15(19)17(21)13-10-7-8-11-14(13)18(16)22/h7-8,10-11,20H,2-6,9,12H2,1H3",QEFIUSZAQVMYNY-UHFFFAOYSA-N,C18H22ClNO2,319.1339,-,-,Compound_4058,Spectra_4058
4059,NULL,CAS_RN: NULL,"5-Chloro-2-({2-[6-methyl-3,4-dihydro-1(2H)-quinolinyl]acetyl}amino)-N-(2-thienylmethyl)benzamide",CC1=CC2=C(C=C1)N(CCC2)CC(=O)NC3=C(C=C(C=C3)Cl)C(=O)NCC4=CC=CS4,"InChI=1S/C24H24ClN3O2S/c1-16-6-9-22-17(12-16)4-2-10-28(22)15-23(29)27-21-8-7-18(25)13-20(21)24(30)26-14-19-5-3-11-31-19/h3,5-9,11-13H,2,4,10,14-15H2,1H3,(H,26,30)(H,27,29)",ANUIXJNHIOHPAS-UHFFFAOYSA-N,C24H24ClN3O2S,453.1278,-,-,Compound_4059,Spectra_4059
4060,NULL,CAS_RN: NULL,"1-(4-Chlorophenyl)-6-hydroxy-3,4,4,6-tetramethylhexahydropyrimidin-2-one",CC1(CC(N(C(=O)N1C)C2=CC=C(C=C2)Cl)(C)O)C,"InChI=1S/C14H19ClN2O2/c1-13(2)9-14(3,19)17(12(18)16(13)4)11-7-5-10(15)6-8-11/h5-8,19H,9H2,1-4H3",SSHPBKHRMZJGAB-UHFFFAOYSA-N,C14H19ClN2O2,282.1135,DTXSID50284439,DTXSID50284439,Compound_4060,Spectra_4060
4061,NULL,CAS_RN: NULL,4-(4-Fluorophenyl)-1-methyl-5-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]-3-(trifluoromethyl)-1H-pyrazole,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=C(C(=NN2C)C(F)(F)F)C3=CC=C(C=C3)F,"InChI=1S/C19H16F4N4O3S/c1-11-3-9-14(10-4-11)31(29,30)26-18(28)24-17-15(12-5-7-13(20)8-6-12)16(19(21,22)23)25-27(17)2/h3-10H,1-2H3,(H2,24,26,28)",LXAINEHNLWZQQD-UHFFFAOYSA-N,C19H16F4N4O3S,456.0879,-,-,Compound_4061,Spectra_4061
4062,NULL,CAS_RN: NULL,"N2,N2'-Diisopropyl[1,1'-biphenyl]-2,2'-dicarboxamide",CC(C)NC(=O)C1=CC=CC=C1C2=CC=CC=C2C(=O)NC(C)C,"InChI=1S/C20H24N2O2/c1-13(2)21-19(23)17-11-7-5-9-15(17)16-10-6-8-12-18(16)20(24)22-14(3)4/h5-14H,1-4H3,(H,21,23)(H,22,24)",IMNBBDDYIRWEMT-UHFFFAOYSA-N,C20H24N2O2,324.1838,-,-,Compound_4062,Spectra_4062
4063,NULL,CAS_RN: NULL,N-{3-[3-(Acetylamino)phenoxy]propyl}-3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamide,CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NCCCOC3=CC=CC(=C3)NC(=O)C,"InChI=1S/C22H21ClFN3O4/c1-13-19(21(27-31-13)20-17(23)8-4-9-18(20)24)22(29)25-10-5-11-30-16-7-3-6-15(12-16)26-14(2)28/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,25,29)(H,26,28)",GMNFRAOTCOWMCO-UHFFFAOYSA-N,C22H21ClFN3O4,445.1205,DTXSID60379486,DTXSID60379486,Compound_4063,Spectra_4063
4064,NULL,CAS_RN: NULL,"3-(4-Butylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2(3H)-one",CCCCC1=CC=C(C=C1)N2C(=COC2=O)C3=CC=C(C=C3)F,"InChI=1S/C19H18FNO2/c1-2-3-4-14-5-11-17(12-6-14)21-18(13-23-19(21)22)15-7-9-16(20)10-8-15/h5-13H,2-4H2,1H3",JZZWIIPAIPCTQE-UHFFFAOYSA-N,C19H18FNO2,311.1322,-,-,Compound_4064,Spectra_4064
4065,NULL,CAS_RN: NULL,"1-[(1,3-Benzodioxol-5-ylmethyl)amino]-3-(2-methoxyphenoxy)-2-propanol",COC1=CC=CC=C1OCC(CNCC2=CC3=C(C=C2)OCO3)O,"InChI=1S/C18H21NO5/c1-21-15-4-2-3-5-16(15)22-11-14(20)10-19-9-13-6-7-17-18(8-13)24-12-23-17/h2-8,14,19-20H,9-12H2,1H3",ZHOKLZFHPAAPLQ-UHFFFAOYSA-N,C18H21NO5,331.1420,DTXSID00371505,DTXSID00371505,Compound_4065,Spectra_4065
4066,NULL,CAS_RN: NULL,"3-{[(3-Oxo-1,3-dihydro-2-benzofuran-5-yl)amino]carbonyl}-2-pyrazinecarboxylic acid",C1C2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3C(=O)O)C(=O)O1,"InChI=1S/C14H9N3O5/c18-12(10-11(13(19)20)16-4-3-15-10)17-8-2-1-7-6-22-14(21)9(7)5-8/h1-5H,6H2,(H,17,18)(H,19,20)",RPPQMOPOMKCCDB-UHFFFAOYSA-N,C14H9N3O5,299.0542,DTXSID20352412,DTXSID20352412,Compound_4066,Spectra_4066
4067,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1H-inden-2-yl)-1-methyl-4-nitro-1H-imidazol-5-amine",Cn1cnc(c1NC1Cc2ccccc2C1)N(=O)=O,"InChI=1S/C13H14N4O2/c1-16-8-14-12(17(18)19)13(16)15-11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11,15H,6-7H2,1H3",SVVXGHGLHFKJCD-UHFFFAOYSA-N,C13H14N4O2,258.1117,-,-,Compound_4067,Spectra_4067
4068,NULL,CAS_RN: NULL,"Ethyl 4-methyl-2-oxo-6-(1-phenylethyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate",CCOC(=O)C1=C(NC(=O)NC1C)C(C)C2=CC=CC=C2,"InChI=1S/C16H20N2O3/c1-4-21-15(19)13-11(3)17-16(20)18-14(13)10(2)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,17,18,20)",IHGQHXFNBUCFCE-UHFFFAOYSA-N,C16H20N2O3,288.1474,-,-,Compound_4068,Spectra_4068
4069,NULL,CAS_RN: NULL,"3-(1,3-Benzothiazol-2-yl)-6-ethyl-4-oxo-4H-chromen-7-yl acetate",CCC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=NC4=CC=CC=C4S3)OC(=O)C,"InChI=1S/C20H15NO4S/c1-3-12-8-13-17(9-16(12)25-11(2)22)24-10-14(19(13)23)20-21-15-6-4-5-7-18(15)26-20/h4-10H,3H2,1-2H3",TVGLQJDNISRITO-UHFFFAOYSA-N,C20H15NO4S,365.0722,-,-,Compound_4069,Spectra_4069
4070,NULL,CAS_RN: NULL,"3-Methyl-2,6-bis(4-nitrophenyl)tetrahydropyridin-4(1H)-one oxime",CC1/C(=N/O)/CC(c2ccc(cc2)N(=O)=O)NC1c1ccc(cc1)N(=O)=O,"InChI=1S/C18H18N4O5/c1-11-16(20-23)10-17(12-2-6-14(7-3-12)21(24)25)19-18(11)13-4-8-15(9-5-13)22(26)27/h2-9,11,17-19,23H,10H2,1H3/b20-16+",LFGUOKSONBHVJF-CAPFRKAQSA-N,C18H18N4O5,370.1277,-,-,Compound_4070,Spectra_4070
4071,NULL,CAS_RN: NULL,"1,5-Dimethyl-2-phenyl-4-(1,4-thiazinan-4-ylmethyl)-2,3-dihydro-1H-pyrazol-3-one",CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CN3CCSCC3,"InChI=1S/C16H21N3OS/c1-13-15(12-18-8-10-21-11-9-18)16(20)19(17(13)2)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3",QZFZXGCUOYQPFG-UHFFFAOYSA-N,C16H21N3OS,303.1405,-,-,Compound_4071,Spectra_4071
4072,NULL,CAS_RN: NULL,"2-Phenyl-5-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-3-one",C1=CC=C(C=C1)N2C(=O)C=C(N2)C(F)(F)F,"InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,14H",PSQCMVQGPMFFCX-UHFFFAOYSA-N,C10H7F3N2O,228.0510,-,-,Compound_4072,Spectra_4072
4073,NULL,CAS_RN: NULL,2-(Cyclopropylcarbonyl)-3-(4-methylphenyl)acrylonitrile,CC1=CC=C(C=C1)C=C(C#N)C(=O)C2CC2,"InChI=1S/C14H13NO/c1-10-2-4-11(5-3-10)8-13(9-15)14(16)12-6-7-12/h2-5,8,12H,6-7H2,1H3/b13-8+",AEVVNPXEILMRIT-MDWZMJQESA-N,C14H13NO,211.0997,-,-,Compound_4073,Spectra_4073
4074,NULL,CAS_RN: NULL,"N-(1,3-Benzodioxol-5-ylmethyl)-4-propylbenzamide",CCCC1=CC=C(C=C1)C(=O)NCC2=CC3=C(C=C2)OCO3,"InChI=1S/C18H19NO3/c1-2-3-13-4-7-15(8-5-13)18(20)19-11-14-6-9-16-17(10-14)22-12-21-16/h4-10H,2-3,11-12H2,1H3,(H,19,20)",WMARTLDGKMGEIL-UHFFFAOYSA-N,C18H19NO3,297.1365,-,-,Compound_4074,Spectra_4074
4075,NULL,CAS_RN: NULL,"Ethyl 3-cyclopropyl-1-methyl-4-morpholino-1H-pyrazolo[3,4-b]pyridine-5-carboxylate",CCOC(=O)C1=CN=C2C(=C1N3CCOCC3)C(=NN2C)C4CC4,"InChI=1S/C17H22N4O3/c1-3-24-17(22)12-10-18-16-13(14(11-4-5-11)19-20(16)2)15(12)21-6-8-23-9-7-21/h10-11H,3-9H2,1-2H3",PWDSSKCNFLBKGG-UHFFFAOYSA-N,C17H22N4O3,330.1692,-,-,Compound_4075,Spectra_4075
4076,NULL,CAS_RN: NULL,"7-(tert-Butyl)-2-(methylthio)pyrazolo[1,5-a][1,3,5]triazin-4-amine",CC(C)(C)C1=NN2C(=C1)N=C(N=C2N)SC,"InChI=1S/C10H15N5S/c1-10(2,3)6-5-7-12-9(16-4)13-8(11)15(7)14-6/h5H,1-4H3,(H2,11,12,13)",IPPXPIPFGLFBIP-UHFFFAOYSA-N,C10H15N5S,237.1048,DTXSID00421377,DTXSID00421377,Compound_4076,Spectra_4076
4077,NULL,CAS_RN: NULL,"N-(1,3-Benzodioxol-5-ylmethyl)-2-phenoxynicotinamide",C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=C(N=CC=C3)OC4=CC=CC=C4,"InChI=1S/C20H16N2O4/c23-19(22-12-14-8-9-17-18(11-14)25-13-24-17)16-7-4-10-21-20(16)26-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,22,23)",VGRYUWWPNTVXIP-UHFFFAOYSA-N,C20H16N2O4,348.1110,DTXSID00333103,DTXSID00333103,Compound_4077,Spectra_4077
4078,175137641,CAS_RN: 175137-64-1,"1-(4,7-Dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)ethan-1-one",CC1=NN2C(=C(N=NC2=C1)C(=O)C)C,"InChI=1S/C9H10N4O/c1-5-4-8-10-11-9(7(3)14)6(2)13(8)12-5/h4H,1-3H3",PQIOJSDFJAOESL-UHFFFAOYSA-N,C9H10N4O,190.0855,-,-,Compound_4078,Spectra_4078
4079,NULL,CAS_RN: NULL,"Methyl 4-[2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)anilino]-2,5-dihydro-3-thiophenecarboxylate",COC(=O)C1=C(CSC1)NC2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)OC(F)(F)F,"InChI=1S/C19H17F3N2O5S2/c1-28-18(25)14-10-30-11-17(14)23-15-4-2-3-5-16(15)24-31(26,27)13-8-6-12(7-9-13)29-19(20,21)22/h2-9,23-24H,10-11H2,1H3",MFTNPUHNVPBEMU-UHFFFAOYSA-N,C19H17F3N2O5S2,474.0531,DTXSID50223383,DTXSID50223383,Compound_4079,Spectra_4079
4080,NULL,CAS_RN: NULL,4-{5-[(4-Chlorophenyl)sulfonyl]-4-methyl-2-pyrimidinyl}thiomorpholine,CC1=NC(=NC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)N3CCSCC3,"InChI=1S/C15H16ClN3O2S2/c1-11-14(23(20,21)13-4-2-12(16)3-5-13)10-17-15(18-11)19-6-8-22-9-7-19/h2-5,10H,6-9H2,1H3",ZRJNWYJOCDRXPQ-UHFFFAOYSA-N,C15H16ClN3O2S2,369.0372,DTXSID80157142,DTXSID80157142,Compound_4080,Spectra_4080
4081,NULL,CAS_RN: NULL,"2-{2-[3,5-Bis(trifluoromethyl)phenyl]hydrazono}-2-(propylsulfonyl)acetonitrile",CCCS(=O)(=O)C(=NNC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C#N,"InChI=1S/C13H11F6N3O2S/c1-2-3-25(23,24)11(7-20)22-21-10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-6,21H,2-3H2,1H3/b22-11+",VCICTSQJDSMSKR-SSDVNMTOSA-N,C13H11F6N3O2S,387.0476,DTXSID10211645,DTXSID10211645,Compound_4081,Spectra_4081
4082,NULL,CAS_RN: NULL,N1-[1-({2-[(4-chlorophenyl)sulfonyl]hydrazino}carbonyl)-3-methylbutyl]-2-(3-thienyl)acetamide,CC(C)CC(C(=O)NNS(=O)(=O)C1=CC=C(C=C1)Cl)NC(=O)CC2=CSC=C2,"InChI=1S/C18H22ClN3O4S2/c1-12(2)9-16(20-17(23)10-13-7-8-27-11-13)18(24)21-22-28(25,26)15-5-3-14(19)4-6-15/h3-8,11-12,16,22H,9-10H2,1-2H3,(H,20,23)(H,21,24)",PTKITYDEUDPWNS-UHFFFAOYSA-N,C18H22ClN3O4S2,443.0740,-,-,Compound_4082,Spectra_4082
4083,NULL,CAS_RN: NULL,2-[(2-{[2-Chloro-6-(4-methoxyphenoxy)benzyl]amino}-2-oxoethyl)sulfanyl]acetic acid,COC1=CC=C(C=C1)OC2=C(C(=CC=C2)Cl)CNC(=O)CSCC(=O)O,"InChI=1S/C18H18ClNO5S/c1-24-12-5-7-13(8-6-12)25-16-4-2-3-15(19)14(16)9-20-17(21)10-26-11-18(22)23/h2-8H,9-11H2,1H3,(H,20,21)(H,22,23)",ODOPZFUCLKIIEF-UHFFFAOYSA-N,C18H18ClNO5S,395.0594,-,-,Compound_4083,Spectra_4083
4084,NULL,CAS_RN: NULL,N'2-(2-{[2-(Phenylsulfonyl)ethyl]thio}acetyl)-5-chlorothiophene-2-sulfonohydrazide,C1=CC=C(C=C1)S(=O)(=O)CCSCC(=O)NNS(=O)(=O)C2=CC=C(S2)Cl,"InChI=1S/C14H15ClN2O5S4/c15-12-6-7-14(24-12)26(21,22)17-16-13(18)10-23-8-9-25(19,20)11-4-2-1-3-5-11/h1-7,17H,8-10H2,(H,16,18)",YFAGIFBFPSPPDI-UHFFFAOYSA-N,C14H15ClN2O5S4,453.9552,-,-,Compound_4084,Spectra_4084
4085,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N'-[5-methyl-2-(trifluoromethyl)-3-furyl]urea",CC1=CC(=C(O1)C(F)(F)F)NC(=O)NC2=CC3=C(C=C2)OCCO3,"InChI=1S/C15H13F3N2O4/c1-8-6-10(13(24-8)15(16,17)18)20-14(21)19-9-2-3-11-12(7-9)23-5-4-22-11/h2-3,6-7H,4-5H2,1H3,(H2,19,20,21)",JWGYDOLHOBJGJP-UHFFFAOYSA-N,C15H13F3N2O4,342.0827,DTXSID00384372,DTXSID00384372,Compound_4085,Spectra_4085
4086,NULL,CAS_RN: NULL,N2-[3-(Trifluoromethyl)phenyl]-4-cyano-5-(methylthio)thiophene-2-carboxamide,CSC1=C(C=C(S1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)C#N,"InChI=1S/C14H9F3N2OS2/c1-21-13-8(7-18)5-11(22-13)12(20)19-10-4-2-3-9(6-10)14(15,16)17/h2-6H,1H3,(H,19,20)",JJCTZXDTYKUMPD-UHFFFAOYSA-N,C14H9F3N2OS2,342.0108,-,-,Compound_4086,Spectra_4086
4087,NULL,CAS_RN: NULL,N'-(2-Chlorophenyl)-N-(2-cyanoethyl)-N-isopropylurea,CC(C)N(CCC#N)C(=O)NC1=CC=CC=C1Cl,"InChI=1S/C13H16ClN3O/c1-10(2)17(9-5-8-15)13(18)16-12-7-4-3-6-11(12)14/h3-4,6-7,10H,5,9H2,1-2H3,(H,16,18)",FJAZTOXPGPBDJG-UHFFFAOYSA-N,C13H16ClN3O,265.0982,-,-,Compound_4087,Spectra_4087
4088,NULL,CAS_RN: NULL,"1-Methyl-3-{2-[3-(trifluoromethyl)phenyl]hydrazono}-1,2,3,4-tetrahydro-2λ6-thieno[3,2-c][1,2]thiazine-2,2,4-trione",CN1C2=C(C(=O)C(=NNC3=CC=CC(=C3)C(F)(F)F)S1(=O)=O)SC=C2,"InChI=1S/C14H10F3N3O3S2/c1-20-10-5-6-24-12(10)11(21)13(25(20,22)23)19-18-9-4-2-3-8(7-9)14(15,16)17/h2-7,18H,1H3/b19-13-",YJGJDDUKILWJHN-UYRXBGFRSA-N,C14H10F3N3O3S2,389.0116,-,-,Compound_4088,Spectra_4088
4089,NULL,CAS_RN: NULL,"3-Chloro-N'-(2,6-dichlorophenyl)-2-thiophenecarbohydrazide",C1=CC(=C(C(=C1)Cl)NNC(=O)C2=C(C=CS2)Cl)Cl,"InChI=1S/C11H7Cl3N2OS/c12-6-2-1-3-7(13)9(6)15-16-11(17)10-8(14)4-5-18-10/h1-5,15H,(H,16,17)",QTSPCOIMSWKKOW-UHFFFAOYSA-N,C11H7Cl3N2OS,319.9345,-,-,Compound_4089,Spectra_4089
4090,NULL,CAS_RN: NULL,N-(3-Methoxyphenyl)-N'-(1-methyl-1-oxo-1-phenyl-λ6-sulfanylidene)thiourea,COC1=CC=CC(=C1)NC(=S)N=S(=O)(C)C2=CC=CC=C2,"InChI=1S/C15H16N2O2S2/c1-19-13-8-6-7-12(11-13)16-15(20)17-21(2,18)14-9-4-3-5-10-14/h3-11H,1-2H3,(H,16,20)",PPAVPESGPMLZGM-UHFFFAOYSA-N,C15H16N2O2S2,320.0653,-,-,Compound_4090,Spectra_4090
4091,NULL,CAS_RN: NULL,"N-[4-(3-Chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide",CCCC1=C(C=NN1C2=CC=CC=C2)C(=O)NC3=NC(=C(S3)C)C4=CC(=C(C=C4)C)Cl,"InChI=1S/C24H23ClN4OS/c1-4-8-21-19(14-26-29(21)18-9-6-5-7-10-18)23(30)28-24-27-22(16(3)31-24)17-12-11-15(2)20(25)13-17/h5-7,9-14H,4,8H2,1-3H3,(H,27,28,30)",KJRRICADUHNBLL-UHFFFAOYSA-N,C24H23ClN4OS,450.1281,-,-,Compound_4091,Spectra_4091
4092,NULL,CAS_RN: NULL,"Ethyl 6,6-dimethyl-4-oxo-3-tetrahydro-1H-pyrrol-1-yl-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate",CCOC(=O)C1=C2CC(CC(=O)C2=C(S1)N3CCCC3)(C)C,"InChI=1S/C17H23NO3S/c1-4-21-16(20)14-11-9-17(2,3)10-12(19)13(11)15(22-14)18-7-5-6-8-18/h4-10H2,1-3H3",ZAWMYGASKXPMDK-UHFFFAOYSA-N,C17H23NO3S,321.1399,DTXSID60172055,DTXSID60172055,Compound_4092,Spectra_4092
4093,NULL,CAS_RN: NULL,2-(Methylsulfonyl)-3-(pyrazin-2-ylamino)acrylonitrile,CS(=O)(=O)C(=CNC1=NC=CN=C1)C#N,"InChI=1S/C8H8N4O2S/c1-15(13,14)7(4-9)5-12-8-6-10-2-3-11-8/h2-3,5-6H,1H3,(H,11,12)/b7-5+",CJYHZWCJBJAKAD-FNORWQNLSA-N,C8H8N4O2S,224.0368,-,-,Compound_4093,Spectra_4093
4094,NULL,CAS_RN: NULL,2-{[(4-Methyl-2-oxo-2H-chromen-7-yl)amino]carbonyl}benzoic acid,CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C3=CC=CC=C3C(=O)O,"InChI=1S/C18H13NO5/c1-10-8-16(20)24-15-9-11(6-7-12(10)15)19-17(21)13-4-2-3-5-14(13)18(22)23/h2-9H,1H3,(H,19,21)(H,22,23)",JNTKEAMBUQPWJO-UHFFFAOYSA-N,C18H13NO5,323.0794,-,-,Compound_4094,Spectra_4094
4095,NULL,CAS_RN: NULL,"Methyl 3-({[2,6-dioxo-4-(2-thienyl)cyclohexyliden]methyl}amino)thiophene-2-carboxylate",COC(=O)c1c(ccs1)NC=C2C(=O)CC(CC2=O)c3cccs3,"InChI=1S/C17H15NO4S2/c1-22-17(21)16-12(4-6-24-16)18-9-11-13(19)7-10(8-14(11)20)15-3-2-5-23-15/h2-6,9-10,18H,7-8H2,1H3/b11-9-",LDQKVCIPXGVMHI-LUAWRHEFSA-N,C17H15NO4S2,361.0442,-,-,Compound_4095,Spectra_4095
4096,NULL,CAS_RN: NULL,"4-{5-[(2-Chloro-6-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-(2-thienyl)-1,3-thiazole",CN1C(=NN=C1SCC2=C(C=CC=C2Cl)F)C3=CSC(=N3)C4=CC=CS4,"InChI=1S/C17H12ClFN4S3/c1-23-15(13-9-25-16(20-13)14-6-3-7-24-14)21-22-17(23)26-8-10-11(18)4-2-5-12(10)19/h2-7,9H,8H2,1H3",UFLDDOVYKQCMSV-UHFFFAOYSA-N,C17H12ClFN4S3,421.9897,DTXSID30293645,DTXSID30293645,Compound_4096,Spectra_4096
4097,NULL,CAS_RN: NULL,N-(6-Methyl-2-pyridinyl)-2-thiophenecarboxamide,CC1=NC(=CC=C1)NC(=O)C2=CC=CS2,"InChI=1S/C11H10N2OS/c1-8-4-2-6-10(12-8)13-11(14)9-5-3-7-15-9/h2-7H,1H3,(H,12,13,14)",GGIZNOYFCDEJFV-UHFFFAOYSA-N,C11H10N2OS,218.0514,-,-,Compound_4097,Spectra_4097
4098,NULL,CAS_RN: NULL,"N1-(4-Chlorophenyl)-2-[(5-hydroxy-4-pentyl-4H-1,2,4-triazol-3-yl)thio]acetamide",CCCCCN1C(=O)NN=C1SCC(=O)NC2=CC=C(C=C2)Cl,"InChI=1S/C15H19ClN4O2S/c1-2-3-4-9-20-14(22)18-19-15(20)23-10-13(21)17-12-7-5-11(16)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,17,21)(H,18,22)",ZBCLMZMYXKGQBR-UHFFFAOYSA-N,C15H19ClN4O2S,354.0917,-,-,Compound_4098,Spectra_4098
4099,NULL,CAS_RN: NULL,"2-{2-[(4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarbothioamide",C=CCN1C(=NN=C1SCC(=O)NNC(=S)NC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C20H20N6OS2/c1-2-13-26-18(15-9-5-3-6-10-15)23-25-20(26)29-14-17(27)22-24-19(28)21-16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,22,27)(H2,21,24,28)",QVZIRBXIWLTGTF-UHFFFAOYSA-N,C20H20N6OS2,424.1140,-,-,Compound_4099,Spectra_4099
4100,92199843,CAS_RN: 92199-84-3,4-(Methylthio)phenyl N-phenylcarbamate,CSC1=CC=C(C=C1)OC(=O)NC2=CC=CC=C2,"InChI=1S/C14H13NO2S/c1-18-13-9-7-12(8-10-13)17-14(16)15-11-5-3-2-4-6-11/h2-10H,1H3,(H,15,16)",VXHBGRBYTOBTMH-UHFFFAOYSA-N,C14H13NO2S,259.0667,-,-,Compound_4100,Spectra_4100
4101,NULL,CAS_RN: NULL,"N'-Hydroxy-1,3-dimethyl-1H-pyrazole-5-carboximidamide",Cc1cc(n(n1)C)/C(=N\O)/N,"InChI=1S/C6H10N4O/c1-4-3-5(6(7)9-11)10(2)8-4/h3,11H,1-2H3,(H2,7,9)",MOFIFVBYVUWONE-UHFFFAOYSA-N,C6H10N4O,154.0855,-,-,Compound_4101,Spectra_4101
4102,NULL,CAS_RN: NULL,"N-2-(2,1,3-Benzothiadiazol-4-yl)-5-chlorothiophene-2-sulfonamide",C1=CC2=NSN=C2C(=C1)NS(=O)(=O)C3=CC=C(S3)Cl,"InChI=1S/C10H6ClN3O2S3/c11-8-4-5-9(17-8)19(15,16)14-7-3-1-2-6-10(7)13-18-12-6/h1-5,14H",FMCQXRZGDJBXFS-UHFFFAOYSA-N,C10H6ClN3O2S3,330.9311,-,-,Compound_4102,Spectra_4102
4103,NULL,CAS_RN: NULL,"2-({[4-Butoxy-2-(trifluoromethyl)-6-quinolyl]methyl}thio)-1,3-benzothiazole",CCCCOC1=CC(=NC2=C1C=C(C=C2)CSC3=NC4=CC=CC=C4S3)C(F)(F)F,"InChI=1S/C22H19F3N2OS2/c1-2-3-10-28-18-12-20(22(23,24)25)26-16-9-8-14(11-15(16)18)13-29-21-27-17-6-4-5-7-19(17)30-21/h4-9,11-12H,2-3,10,13H2,1H3",NOTMZAIXVIGWDK-UHFFFAOYSA-N,C22H19F3N2OS2,448.0891,-,-,Compound_4103,Spectra_4103
4104,NULL,CAS_RN: NULL,N4-Methyl-6-[(4-chlorophenyl)thio]-5-nitropyrimidin-4-amine,CNc1c(c(ncn1)Sc1ccc(cc1)Cl)N(=O)=O,"InChI=1S/C11H9ClN4O2S/c1-13-10-9(16(17)18)11(15-6-14-10)19-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,13,14,15)",YMYWRDQTMJNXIP-UHFFFAOYSA-N,C11H9ClN4O2S,296.0135,-,-,Compound_4104,Spectra_4104
4105,263157057,CAS_RN: 263157-05-7,"5-(2,4-Dimethyl-1,3-thiazol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol",CC1=C(SC(=N1)C)C2=NNC(=S)N2C,"InChI=1S/C8H10N4S2/c1-4-6(14-5(2)9-4)7-10-11-8(13)12(7)3/h1-3H3,(H,11,13)",VTPTUNHSVKMSOT-UHFFFAOYSA-N,C8H10N4S2,226.0347,-,-,Compound_4105,Spectra_4105
4106,NULL,CAS_RN: NULL,"6-Amino-3-methyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile",CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CC=C3,"InChI=1S/C14H12N4O/c1-8-11-12(9-5-3-2-4-6-9)10(7-15)13(16)19-14(11)18-17-8/h2-6,12H,16H2,1H3,(H,17,18)",XOPHPVPLGMSODQ-UHFFFAOYSA-N,C14H12N4O,252.1011,-,-,Compound_4106,Spectra_4106
4107,NULL,CAS_RN: NULL,N-{6-[(7-Chloro-4-quinazolinyl)oxy]-3-pyridinyl}-2-thiophenesulfonamide,C1=CSC(=C1)S(=O)(=O)NC2=CN=C(C=C2)OC3=NC=NC4=C3C=CC(=C4)Cl,"InChI=1S/C17H11ClN4O3S2/c18-11-3-5-13-14(8-11)20-10-21-17(13)25-15-6-4-12(9-19-15)22-27(23,24)16-2-1-7-26-16/h1-10,22H",HNTVDIRMFQGDLL-UHFFFAOYSA-N,C17H11ClN4O3S2,417.9961,-,-,Compound_4107,Spectra_4107
4108,NULL,CAS_RN: NULL,Prop-2-ynyl N-[4-(trifluoromethyl)benzoyl]carbamate,C#CCOC(=O)NC(=O)C1=CC=C(C=C1)C(F)(F)F,"InChI=1S/C12H8F3NO3/c1-2-7-19-11(18)16-10(17)8-3-5-9(6-4-8)12(13,14)15/h1,3-6H,7H2,(H,16,17,18)",VDGWXHKPCIUZGT-UHFFFAOYSA-N,C12H8F3NO3,271.0456,-,-,Compound_4108,Spectra_4108
4109,NULL,CAS_RN: NULL,O1-[(5-Nitro-2-furyl)carbonyl]-3-chloro-4-[(4-chlorobenzyl)oxy]benzene-1-carbohydroximamide,c1cc(ccc1COc1ccc(cc1Cl)C(=N)NOC(=O)c1ccc(N(=O)=O)o1)Cl,"InChI=1S/C19H13Cl2N3O6/c20-13-4-1-11(2-5-13)10-28-15-6-3-12(9-14(15)21)18(22)23-30-19(25)16-7-8-17(29-16)24(26)27/h1-9H,10H2,(H2,22,23)",SLTXOUAEXVUNPG-UHFFFAOYSA-N,C19H13Cl2N3O6,449.0181,-,-,Compound_4109,Spectra_4109
4110,NULL,CAS_RN: NULL,N'2-(2-Thienylcarbonyl)-5-(1-hexynyl)-2-furancarbohydrazide,CCCCC#CC1=CC=C(O1)C(=O)NNC(=O)C2=CC=CS2,"InChI=1S/C16H16N2O3S/c1-2-3-4-5-7-12-9-10-13(21-12)15(19)17-18-16(20)14-8-6-11-22-14/h6,8-11H,2-4H2,1H3,(H,17,19)(H,18,20)",AOTVOGGFIITYNF-UHFFFAOYSA-N,C16H16N2O3S,316.0882,DTXSID60358397,DTXSID60358397,Compound_4110,Spectra_4110
4111,NULL,CAS_RN: NULL,"Methyl 4-(anilinosulfonyl)-2,5-dimethyl-3-furoate",CC1=C(C(=C(O1)C)S(=O)(=O)NC2=CC=CC=C2)C(=O)OC,"InChI=1S/C14H15NO5S/c1-9-12(14(16)19-3)13(10(2)20-9)21(17,18)15-11-7-5-4-6-8-11/h4-8,15H,1-3H3",IDRPNQBDXSCXPK-UHFFFAOYSA-N,C14H15NO5S,309.0671,-,-,Compound_4111,Spectra_4111
4112,NULL,CAS_RN: NULL,N-{6-[(7-Chloro-4-quinazolinyl)oxy]-3-pyridinyl}-N'-(5-methyl-3-phenyl-4-isoxazolyl)urea,CC1=C(C(=NO1)C2=CC=CC=C2)NC(=O)NC3=CN=C(C=C3)OC4=NC=NC5=C4C=CC(=C5)Cl,"InChI=1S/C24H17ClN6O3/c1-14-21(22(31-34-14)15-5-3-2-4-6-15)30-24(32)29-17-8-10-20(26-12-17)33-23-18-9-7-16(25)11-19(18)27-13-28-23/h2-13H,1H3,(H2,29,30,32)",OGUSRJZJVYWZDE-UHFFFAOYSA-N,C24H17ClN6O3,472.1051,-,-,Compound_4112,Spectra_4112
4113,NULL,CAS_RN: NULL,N1-(5-Oct-1-ynyl-3-pyridyl)-4-phenylpiperazine-1-carboxamide,CCCCCCC#CC1=CC(=CN=C1)NC(=O)N2CCN(CC2)C3=CC=CC=C3,"InChI=1S/C24H30N4O/c1-2-3-4-5-6-8-11-21-18-22(20-25-19-21)26-24(29)28-16-14-27(15-17-28)23-12-9-7-10-13-23/h7,9-10,12-13,18-20H,2-6,14-17H2,1H3,(H,26,29)",KWDVQHFWXRWFEU-UHFFFAOYSA-N,C24H30N4O,390.2420,-,-,Compound_4113,Spectra_4113
4114,NULL,CAS_RN: NULL,N-{3-[5-(tert-Butyl)-2-methyl-3-furyl]-1-methyl-1H-pyrazol-5-yl}-2-methylbenzamide,CC1=CC=CC=C1C(=O)NC2=CC(=NN2C)C3=C(OC(=C3)C(C)(C)C)C,"InChI=1S/C21H25N3O2/c1-13-9-7-8-10-15(13)20(25)22-19-12-17(23-24(19)6)16-11-18(21(3,4)5)26-14(16)2/h7-12H,1-6H3,(H,22,25)",BDEDVJSJPSVUHC-UHFFFAOYSA-N,C21H25N3O2,351.1947,-,-,Compound_4114,Spectra_4114
4115,NULL,CAS_RN: NULL,"N'-[(5-Methyl-3-phenyl-4-isoxazolyl)carbonyl]-3-(2-thienyl)-1,2,4-oxadiazole-5-carbohydrazide",CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NNC(=O)C3=NC(=NO3)C4=CC=CS4,"InChI=1S/C18H13N5O4S/c1-10-13(14(22-26-10)11-6-3-2-4-7-11)16(24)20-21-17(25)18-19-15(23-27-18)12-8-5-9-28-12/h2-9H,1H3,(H,20,24)(H,21,25)",FMENMQCDIWDIGW-UHFFFAOYSA-N,C18H13N5O4S,395.0688,-,-,Compound_4115,Spectra_4115
4116,NULL,CAS_RN: NULL,"4-[(4-Phenylpiperazino)sulfonyl]-2,1,3-benzothiadiazole",C1CN(CCN1C2=CC=CC=C2)S(=O)(=O)C3=CC=CC4=NSN=C43,"InChI=1S/C16H16N4O2S2/c21-24(22,15-8-4-7-14-16(15)18-23-17-14)20-11-9-19(10-12-20)13-5-2-1-3-6-13/h1-8H,9-12H2",XIZCYGNDKHCNJR-UHFFFAOYSA-N,C16H16N4O2S2,360.0715,DTXSID80370637,DTXSID80370637,Compound_4116,Spectra_4116
4117,NULL,CAS_RN: NULL,"2-{[5-Hydroxy-4-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide",C1=CC=C(C=C1)NC(=O)CSC2=NNC(=O)N2C3=CN=CC=C3,"InChI=1S/C15H13N5O2S/c21-13(17-11-5-2-1-3-6-11)10-23-15-19-18-14(22)20(15)12-7-4-8-16-9-12/h1-9H,10H2,(H,17,21)(H,18,22)",WWTWWOAKOAWSPO-UHFFFAOYSA-N,C15H13N5O2S,327.0790,-,-,Compound_4117,Spectra_4117
4118,NULL,CAS_RN: NULL,N-[3-Methoxy-5-(trifluoromethyl)phenyl]-N'-[4-(trifluoromethoxy)phenyl]urea,COC1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)C(F)(F)F,"InChI=1S/C16H12F6N2O3/c1-26-13-7-9(15(17,18)19)6-11(8-13)24-14(25)23-10-2-4-12(5-3-10)27-16(20,21)22/h2-8H,1H3,(H2,23,24,25)",GMVBWONMEQSXRN-UHFFFAOYSA-N,C16H12F6N2O3,394.0752,-,-,Compound_4118,Spectra_4118
4119,NULL,CAS_RN: NULL,Methyl 4-[(pyrimidin-2-ylthio)methyl]benzoate,COC(=O)C1=CC=C(C=C1)CSC2=NC=CC=N2,"InChI=1S/C13H12N2O2S/c1-17-12(16)11-5-3-10(4-6-11)9-18-13-14-7-2-8-15-13/h2-8H,9H2,1H3",CFLODTCSGMYDQM-UHFFFAOYSA-N,C13H12N2O2S,260.0619,-,-,Compound_4119,Spectra_4119
4120,NULL,CAS_RN: NULL,N-(1-Adamantyl)-N'-[2-(methylthio)benzyl]urea,CSC1=CC=CC=C1CNC(=O)NC23CC4CC(C2)CC(C4)C3,"InChI=1S/C19H26N2OS/c1-23-17-5-3-2-4-16(17)12-20-18(22)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H2,20,21,22)",WPXRUUMUUGRZGQ-UHFFFAOYSA-N,C19H26N2OS,330.1766,-,-,Compound_4120,Spectra_4120
4121,NULL,CAS_RN: NULL,"3,5-Dibromo-N-(piperidinocarbonyl)benzamide",C1CCN(CC1)C(=O)NC(=O)C2=CC(=CC(=C2)Br)Br,"InChI=1S/C13H14Br2N2O2/c14-10-6-9(7-11(15)8-10)12(18)16-13(19)17-4-2-1-3-5-17/h6-8H,1-5H2,(H,16,18,19)",BKGLPNLEGUMLAB-UHFFFAOYSA-N,C13H14Br2N2O2,387.9422,-,-,Compound_4121,Spectra_4121
4122,NULL,CAS_RN: NULL,"1-(1,3-Benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-1-ethanone",C1OC2=C(O1)C=C(C=C2)C(=O)CSC3=NC4=CC(=C(C=C4N3)Cl)Cl,"InChI=1S/C16H10Cl2N2O3S/c17-9-4-11-12(5-10(9)18)20-16(19-11)24-6-13(21)8-1-2-14-15(3-8)23-7-22-14/h1-5H,6-7H2,(H,19,20)",RYKICDRIZXRCAS-UHFFFAOYSA-N,C16H10Cl2N2O3S,379.9789,-,-,Compound_4122,Spectra_4122
4123,NULL,CAS_RN: NULL,"2-(1H-1,2,3-Benzotriazol-1-yl)-N-{2-[(2-furylmethyl)thio]ethyl}acetamide",C1=CC=C2C(=C1)N=NN2CC(=O)NCCSCC3=CC=CO3,"InChI=1S/C15H16N4O2S/c20-15(16-7-9-22-11-12-4-3-8-21-12)10-19-14-6-2-1-5-13(14)17-18-19/h1-6,8H,7,9-11H2,(H,16,20)",UCFSWBUWBQLNEJ-UHFFFAOYSA-N,C15H16N4O2S,316.0994,-,-,Compound_4123,Spectra_4123
4124,NULL,CAS_RN: NULL,"N4-(2,6-Dimorpholino-3-pyridyl)-3,5-dimethylisoxazole-4-carboxamide",CC1=C(C(=NO1)C)C(=O)NC2=C(N=C(C=C2)N3CCOCC3)N4CCOCC4,"InChI=1S/C19H25N5O4/c1-13-17(14(2)28-22-13)19(25)20-15-3-4-16(23-5-9-26-10-6-23)21-18(15)24-7-11-27-12-8-24/h3-4H,5-12H2,1-2H3,(H,20,25)",NRIFRNPJUJDTRK-UHFFFAOYSA-N,C19H25N5O4,387.1907,-,-,Compound_4124,Spectra_4124
4125,NULL,CAS_RN: NULL,"5-[(1,3-Benzothiazol-2-ylmethyl)sulfanyl]-4-(2-furylmethyl)-4H-1,2,4-triazol-3-ol",C1=CC=C2C(=C1)N=C(S2)CSC3=NNC(=O)N3CC4=CC=CO4,"InChI=1S/C15H12N4O2S2/c20-14-17-18-15(19(14)8-10-4-3-7-21-10)22-9-13-16-11-5-1-2-6-12(11)23-13/h1-7H,8-9H2,(H,17,20)",VOLYIZDFBJYHJA-UHFFFAOYSA-N,C15H12N4O2S2,344.0402,-,-,Compound_4125,Spectra_4125
4126,75908144,CAS_RN: 75908-14-4,"6,12-Dihydrobenzo[b]chromeno[4,3-e][1,4]thiazin-6-one",C1=CC=C2C(=C1)C3=C(C(=O)O2)SC4=CC=CC=C4N3,"InChI=1S/C15H9NO2S/c17-15-14-13(9-5-1-3-7-11(9)18-15)16-10-6-2-4-8-12(10)19-14/h1-8,16H",BUPPVTUKPWAYCH-UHFFFAOYSA-N,C15H9NO2S,267.0354,-,-,Compound_4126,Spectra_4126
4127,NULL,CAS_RN: NULL,"2-Chloro-6H-[1]benzothiopyrano[3,4-b]quinoline-12-carboxylic acid",C1C2=NC3=CC=CC=C3C(=C2C4=C(S1)C=CC(=C4)Cl)C(=O)O,"InChI=1S/C17H10ClNO2S/c18-9-5-6-14-11(7-9)15-13(8-22-14)19-12-4-2-1-3-10(12)16(15)17(20)21/h1-7H,8H2,(H,20,21)",DPZHWLAQUKZJDO-UHFFFAOYSA-N,C17H10ClNO2S,327.0121,-,-,Compound_4127,Spectra_4127
4128,NULL,CAS_RN: NULL,"N-{2-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl}-4-(trifluoromethyl)benzenesulfonamide",CC1=C2CCCC2=C(C=C1)OC3=C(C=CC=N3)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F,"InChI=1S/C22H19F3N2O3S/c1-14-7-12-20(18-5-2-4-17(14)18)30-21-19(6-3-13-26-21)27-31(28,29)16-10-8-15(9-11-16)22(23,24)25/h3,6-13,27H,2,4-5H2,1H3",YFGSYLNTSUITAI-UHFFFAOYSA-N,C22H19F3N2O3S,448.1068,-,-,Compound_4128,Spectra_4128
4129,NULL,CAS_RN: NULL,"3-(5-Isopropyl-3,8-dimethylazulen-1-yl)-2-(methylsulfonyl)acrylonitrile",CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)C=C(C#N)S(=O)(=O)C,"InChI=1S/C19H21NO2S/c1-12(2)15-7-6-13(3)19-16(8-14(4)18(19)10-15)9-17(11-20)23(5,21)22/h6-10,12H,1-5H3/b17-9+",AANYXOAZGLBFRK-RQZCQDPDSA-N,C19H21NO2S,327.1293,-,-,Compound_4129,Spectra_4129
4130,NULL,CAS_RN: NULL,N'-[3-(Cyclopentyloxy)-4-methoxybenzoyl]-1-methyl-1H-imidazole-4-sulfonohydrazide,CN1C=C(N=C1)S(=O)(=O)NNC(=O)C2=CC(=C(C=C2)OC)OC3CCCC3,"InChI=1S/C17H22N4O5S/c1-21-10-16(18-11-21)27(23,24)20-19-17(22)12-7-8-14(25-2)15(9-12)26-13-5-3-4-6-13/h7-11,13,20H,3-6H2,1-2H3,(H,19,22)",ZSLBXSSHTODHDD-UHFFFAOYSA-N,C17H22N4O5S,394.1311,-,-,Compound_4130,Spectra_4130
4131,NULL,CAS_RN: NULL,"N-Methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)urea",CC1=NC2=C(O1)C=C(C=C2)NC(=O)NC,"InChI=1S/C10H11N3O2/c1-6-12-8-4-3-7(5-9(8)15-6)13-10(14)11-2/h3-5H,1-2H3,(H2,11,13,14)",RYDBLBQQKQBVJV-UHFFFAOYSA-N,C10H11N3O2,205.0851,-,-,Compound_4131,Spectra_4131
4132,NULL,CAS_RN: NULL,"6-(3,4,5-Trimethoxystyryl)-2,3,4,5-tetrahydropyridazin-3-one",COC1=CC(=CC(=C1OC)OC)C=CC2=NNC(=O)CC2,"InChI=1S/C15H18N2O4/c1-19-12-8-10(9-13(20-2)15(12)21-3)4-5-11-6-7-14(18)17-16-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/b5-4+",QRIDCJWQKAVVCA-SNAWJCMRSA-N,C15H18N2O4,290.1267,-,-,Compound_4132,Spectra_4132
4133,NULL,CAS_RN: NULL,N2-Phenyl-3-methylbenzo[b]thiophene-2-carbothioamide,CC1=C(SC2=CC=CC=C12)C(=S)NC3=CC=CC=C3,"InChI=1S/C16H13NS2/c1-11-13-9-5-6-10-14(13)19-15(11)16(18)17-12-7-3-2-4-8-12/h2-10H,1H3,(H,17,18)",BHBKNDXQWDKPHA-UHFFFAOYSA-N,C16H13NS2,283.0489,-,-,Compound_4133,Spectra_4133
4134,NULL,CAS_RN: NULL,"6-Chloro-3-[1-(4-fluorophenyl)-1H-1,2,3,4-tetraazol-5-yl]-4-phenylquinoline",C1=CC=C(C=C1)C2=C3C=C(C=CC3=NC=C2C4=NN=NN4C5=CC=C(C=C5)F)Cl,InChI=1S/C22H13ClFN5/c23-15-6-11-20-18(12-15)21(14-4-2-1-3-5-14)19(13-25-20)22-26-27-28-29(22)17-9-7-16(24)8-10-17/h1-13H,UQSHGHYPMMZSMC-UHFFFAOYSA-N,C22H13ClFN5,401.0844,-,-,Compound_4134,Spectra_4134
4135,NULL,CAS_RN: NULL,"1,2,4-Oxadiazol-3-ylmethyl morpholine-4-carbodithioate",C1COCCN1C(=S)SCC2=NOC=N2,"InChI=1S/C8H11N3O2S2/c14-8(11-1-3-12-4-2-11)15-5-7-9-6-13-10-7/h6H,1-5H2",NHOHQAQVLJJLQP-UHFFFAOYSA-N,C8H11N3O2S2,245.0293,-,-,Compound_4135,Spectra_4135
4136,NULL,CAS_RN: NULL,"Ethyl 6-(1-pyrrolidinyl)imidazo[1,2-b]pyridazine-2-carboxylate",CCOC(=O)C1=CN2C(=N1)C=CC(=N2)N3CCCC3,"InChI=1S/C13H16N4O2/c1-2-19-13(18)10-9-17-11(14-10)5-6-12(15-17)16-7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3",SCYHSGDDLVFVOP-UHFFFAOYSA-N,C13H16N4O2,260.1273,-,-,Compound_4136,Spectra_4136
4137,NULL,CAS_RN: NULL,"2-{Methyl[4-(trifluoromethyl)-2-pyridyl]amino}isoindoline-1,3-dione",CN(C1=NC=CC(=C1)C(F)(F)F)N2C(=O)C3=CC=CC=C3C2=O,"InChI=1S/C15H10F3N3O2/c1-20(12-8-9(6-7-19-12)15(16,17)18)21-13(22)10-4-2-3-5-11(10)14(21)23/h2-8H,1H3",WKKJQUFNQDZUDS-UHFFFAOYSA-N,C15H10F3N3O2,321.0725,-,-,Compound_4137,Spectra_4137
4138,NULL,CAS_RN: NULL,N-[4-(2-Aminopyrimidin-4-yl)phenyl]-N'-(3-chlorophenyl)urea,C1=CC(=CC(=C1)Cl)NC(=O)NC2=CC=C(C=C2)C3=NC(=NC=C3)N,"InChI=1S/C17H14ClN5O/c18-12-2-1-3-14(10-12)22-17(24)21-13-6-4-11(5-7-13)15-8-9-20-16(19)23-15/h1-10H,(H2,19,20,23)(H2,21,22,24)",XEPONOORCIXARG-UHFFFAOYSA-N,C17H14ClN5O,339.0887,-,-,Compound_4138,Spectra_4138
4139,NULL,CAS_RN: NULL,"1-(2,4-Dichlorophenyl)-N'-hydroxycyclopropanecarboximidamide",C1CC1(C2=C(C=C(C=C2)Cl)Cl)C(=NO)N,"InChI=1S/C10H10Cl2N2O/c11-6-1-2-7(8(12)5-6)10(3-4-10)9(13)14-15/h1-2,5,15H,3-4H2,(H2,13,14)",DEUWOPQKTRKTCR-UHFFFAOYSA-N,C10H10Cl2N2O,244.0170,-,-,Compound_4139,Spectra_4139
4140,NULL,CAS_RN: NULL,"1,3-Bis(4-chlorobenzyl)-2,4(1H,3H)-quinazolinedione",C1=CC=C2C(=C1)C(=O)N(C(=O)N2CC3=CC=C(C=C3)Cl)CC4=CC=C(C=C4)Cl,"InChI=1S/C22H16Cl2N2O2/c23-17-9-5-15(6-10-17)13-25-20-4-2-1-3-19(20)21(27)26(22(25)28)14-16-7-11-18(24)12-8-16/h1-12H,13-14H2",FXDCWNHGMSHGDN-UHFFFAOYSA-N,C22H16Cl2N2O2,410.0589,-,-,Compound_4140,Spectra_4140
4141,NULL,CAS_RN: NULL,"9-Methyl-7-phenylpyrido[3',2':4,5]furo[3,2-d]pyrimidin-4(3H)-one",CC1=CC(=NC2=C1C3=C(O2)C(=O)N=CN3)C4=CC=CC=C4,"InChI=1S/C16H11N3O2/c1-9-7-11(10-5-3-2-4-6-10)19-16-12(9)13-14(21-16)15(20)18-8-17-13/h2-8H,1H3,(H,17,18,20)",NRBIJKKJEFQBEP-UHFFFAOYSA-N,C16H11N3O2,277.0851,-,-,Compound_4141,Spectra_4141
4142,NULL,CAS_RN: NULL,"4-(5-Cyano-1H-1,2,3-triazol-4-yl)phenyl 3,5-dimethylisoxazole-4-carboxylate",CC1=C(C(=NO1)C)C(=O)OC2=CC=C(C=C2)C3=NNN=C3C#N,"InChI=1S/C15H11N5O3/c1-8-13(9(2)23-19-8)15(21)22-11-5-3-10(4-6-11)14-12(7-16)17-20-18-14/h3-6H,1-2H3,(H,17,18,20)",CNXCQNNJQJMYQB-UHFFFAOYSA-N,C15H11N5O3,309.0862,-,-,Compound_4142,Spectra_4142
4143,NULL,CAS_RN: NULL,4-[2-(Methylthio)-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid,CSC1=C(C=CC=C1NC(=O)C=CC(=O)O)C(F)(F)F,"InChI=1S/C12H10F3NO3S/c1-20-11-7(12(13,14)15)3-2-4-8(11)16-9(17)5-6-10(18)19/h2-6H,1H3,(H,16,17)(H,18,19)/b6-5+",KSBYPTHNIMAQQK-AATRIKPKSA-N,C12H10F3NO3S,305.0333,DTXSID80372499,DTXSID80372499,Compound_4143,Spectra_4143
4144,NULL,CAS_RN: NULL,N-Cyclohexyl-2-(2-furylmethyl)-3-oxo-1-isoindolinecarboxamide,C1CCC(CC1)NC(=O)C2C3=CC=CC=C3C(=O)N2CC4=CC=CO4,"InChI=1S/C20H22N2O3/c23-19(21-14-7-2-1-3-8-14)18-16-10-4-5-11-17(16)20(24)22(18)13-15-9-6-12-25-15/h4-6,9-12,14,18H,1-3,7-8,13H2,(H,21,23)",NQNVRURXKGZYLJ-UHFFFAOYSA-N,C20H22N2O3,338.1630,-,-,Compound_4144,Spectra_4144
4145,NULL,CAS_RN: NULL,"4-(3-Pyridyl)-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)thio]pyrimidine",CC1=C(C(=NN1C)C)SC2=NC=CC(=N2)C3=CN=CC=C3,"InChI=1S/C15H15N5S/c1-10-14(11(2)20(3)19-10)21-15-17-8-6-13(18-15)12-5-4-7-16-9-12/h4-9H,1-3H3",BFRDTYPCCVKMPH-UHFFFAOYSA-N,C15H15N5S,297.1048,-,-,Compound_4145,Spectra_4145
4146,NULL,CAS_RN: NULL,"5-(1-{[3,5-Bis(trifluoromethyl)phenyl]sulfonyl}-1H-pyrazol-3-yl)-2,4-dimethyl-1,3-oxazole",CC1=C(OC(=N1)C)C2=NN(C=C2)S(=O)(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,"InChI=1S/C16H11F6N3O3S/c1-8-14(28-9(2)23-8)13-3-4-25(24-13)29(26,27)12-6-10(15(17,18)19)5-11(7-12)16(20,21)22/h3-7H,1-2H3",JJXYOQIUAZRIBA-UHFFFAOYSA-N,C16H11F6N3O3S,439.0425,-,-,Compound_4146,Spectra_4146
4147,NULL,CAS_RN: NULL,"N-[(Isobutylamino)(methylthio)methylene]-2,5-dimethoxybenzenesulfonamide",CC(C)CN=C(NS(=O)(=O)C1=C(C=CC(=C1)OC)OC)SC,"InChI=1S/C14H22N2O4S2/c1-10(2)9-15-14(21-5)16-22(17,18)13-8-11(19-3)6-7-12(13)20-4/h6-8,10H,9H2,1-5H3,(H,15,16)",LLDQFTSYFLOHQN-UHFFFAOYSA-N,C14H22N2O4S2,346.1021,-,-,Compound_4147,Spectra_4147
4148,NULL,CAS_RN: NULL,"N2-[3-(1,2,4-Oxadiazol-3-yl)phenyl]thiophene-2-carboxamide",C1=CC(=CC(=C1)NC(=O)C2=CC=CS2)C3=NOC=N3,"InChI=1S/C13H9N3O2S/c17-13(11-5-2-6-19-11)15-10-4-1-3-9(7-10)12-14-8-18-16-12/h1-8H,(H,15,17)",STBMJBUYZDTHDT-UHFFFAOYSA-N,C13H9N3O2S,271.0415,-,-,Compound_4148,Spectra_4148
4149,NULL,CAS_RN: NULL,1-(4-Fluorophenyl)-2-[(2-{[2-(4-fluorophenyl)-2-oxoethyl]thio}ethyl)thio]ethan-1-one,C1=CC(=CC=C1C(=O)CSCCSCC(=O)C2=CC=C(C=C2)F)F,"InChI=1S/C18H16F2O2S2/c19-15-5-1-13(2-6-15)17(21)11-23-9-10-24-12-18(22)14-3-7-16(20)8-4-14/h1-8H,9-12H2",KBLFAVITWZVKOR-UHFFFAOYSA-N,C18H16F2O2S2,366.0560,-,-,Compound_4149,Spectra_4149
4150,NULL,CAS_RN: NULL,"N-{[3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-3-(methylsulfanyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-4-amine",CSC1=NN=C(N1N=CC2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C5=CC=NC=C5,"InChI=1S/C24H18ClN7S/c1-33-24-29-28-23(18-11-13-26-14-12-18)32(24)27-15-19-16-31(21-5-3-2-4-6-21)30-22(19)17-7-9-20(25)10-8-17/h2-16H,1H3/b27-15+",ZFAPZTVIEFOANF-JFLMPSFJSA-N,C24H18ClN7S,471.1033,-,-,Compound_4150,Spectra_4150
4151,NULL,CAS_RN: NULL,"Ethyl 2-(phenanthro[9,10-E][1,2,4]triazin-3-ylthio)acetate",CCOC(=O)CSC1=NC2=C(C3=CC=CC=C3C4=CC=CC=C42)N=N1,"InChI=1S/C19H15N3O2S/c1-2-24-16(23)11-25-19-20-17-14-9-5-3-7-12(14)13-8-4-6-10-15(13)18(17)21-22-19/h3-10H,2,11H2,1H3",ODCHKALMGZNJDE-UHFFFAOYSA-N,C19H15N3O2S,349.0885,-,-,Compound_4151,Spectra_4151
4152,NULL,CAS_RN: NULL,"N4-[3,5-Bis(trifluoromethyl)phenyl]-3,5-bis(methylthio)isothiazole-4-carboxamide",CSC1=C(C(=NS1)SC)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F,"InChI=1S/C14H10F6N2OS3/c1-24-11-9(12(25-2)26-22-11)10(23)21-8-4-6(13(15,16)17)3-7(5-8)14(18,19)20/h3-5H,1-2H3,(H,21,23)",LYZFMCMNGXDWIF-UHFFFAOYSA-N,C14H10F6N2OS3,431.9859,-,-,Compound_4152,Spectra_4152
4153,NULL,CAS_RN: NULL,"1-Phenyl-5-(2-tetrahydro-1H-pyrrol-1-ylvinyl)-1H-1,2,3,4-tetraazole",C1CCN(C1)C=CC2=NN=NN2C3=CC=CC=C3,"InChI=1S/C13H15N5/c1-2-6-12(7-3-1)18-13(14-15-16-18)8-11-17-9-4-5-10-17/h1-3,6-8,11H,4-5,9-10H2/b11-8+",LBWSGNVMRJXSLA-DHZHZOJOSA-N,C13H15N5,241.1327,-,-,Compound_4153,Spectra_4153
4154,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1-benzofuran-5-ylmethyl)-2H-chromene-3-carboxamide",C1COC2=C1C=C(C=C2)CNC(=O)C3=CC4=CC=CC=C4OC3,"InChI=1S/C19H17NO3/c21-19(16-10-14-3-1-2-4-17(14)23-12-16)20-11-13-5-6-18-15(9-13)7-8-22-18/h1-6,9-10H,7-8,11-12H2,(H,20,21)",AOUZDOWIKMPDLS-UHFFFAOYSA-N,C19H17NO3,307.1208,-,-,Compound_4154,Spectra_4154
4155,NULL,CAS_RN: NULL,"Ethyl 3,5-dimethyl-4-{[(2-oxo-3-azepanyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate",CCOC(=O)C1=C(C(=C(N1)C)S(=O)(=O)NC2CCCCNC2=O)C,"InChI=1S/C15H23N3O5S/c1-4-23-15(20)12-9(2)13(10(3)17-12)24(21,22)18-11-7-5-6-8-16-14(11)19/h11,17-18H,4-8H2,1-3H3,(H,16,19)",NBYKYHVFFYMNIV-UHFFFAOYSA-N,C15H23N3O5S,357.1358,-,-,Compound_4155,Spectra_4155
4156,NULL,CAS_RN: NULL,"N-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide",CC1=NN(C(=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4)C5=CC=CC=C5,"InChI=1S/C25H21N7OS/c1-18-16-22(32(30-18)21-10-6-3-7-11-21)27-23(33)17-34-25-29-28-24(19-12-14-26-15-13-19)31(25)20-8-4-2-5-9-20/h2-16H,17H2,1H3,(H,27,33)",ISZDZQAOTFPPTK-UHFFFAOYSA-N,C25H21N7OS,467.1528,-,-,Compound_4156,Spectra_4156
4157,NULL,CAS_RN: NULL,"2-(11,17-Dihydroxy-10,13,16-trimethyl-3-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate",CC1CC2C3CCC4CC(=O)C=CC4(C3C(CC2(C1(C(=O)COC(=O)C)O)C)O)C,"InChI=1S/C24H34O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,13,15,17-19,21,27,29H,5-6,9-12H2,1-4H3",VYDRQXWBVHHFMM-UHFFFAOYSA-N,C24H34O6,418.2355,-,-,Compound_4157,Spectra_4157
4158,NULL,CAS_RN: NULL,5-Isoxazol-5-yl-N-[4-(4-methylpiperazin-1-yl)benzyl]thiophene-2-sulfonamide,CN1CCN(CC1)C2=CC=C(C=C2)CNS(=O)(=O)C3=CC=C(S3)C4=CC=NO4,"InChI=1S/C19H22N4O3S2/c1-22-10-12-23(13-11-22)16-4-2-15(3-5-16)14-21-28(24,25)19-7-6-18(27-19)17-8-9-20-26-17/h2-9,21H,10-14H2,1H3",UKPWPDTZWRJSFJ-UHFFFAOYSA-N,C19H22N4O3S2,418.1133,-,-,Compound_4158,Spectra_4158
4159,NULL,CAS_RN: NULL,"7,9-Dimethyl-3-(4-methylphenyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione",CC1=CC=C(C=C1)N2C(=O)C3=C(C4=C(S3)N=C(C=C4C)C)NC2=O,"InChI=1S/C18H15N3O2S/c1-9-4-6-12(7-5-9)21-17(22)15-14(20-18(21)23)13-10(2)8-11(3)19-16(13)24-15/h4-8H,1-3H3,(H,20,23)",UDWIDQZGBWNROE-UHFFFAOYSA-N,C18H15N3O2S,337.0885,-,-,Compound_4159,Spectra_4159
4160,NULL,CAS_RN: NULL,"5-(4-Chlorobenzyl)-3-phenyl-1,6-dihydro-1,2,4-triazin-6-one",C1=CC=C(C=C1)C2=NNC(=O)C(=N2)CC3=CC=C(C=C3)Cl,"InChI=1S/C16H12ClN3O/c17-13-8-6-11(7-9-13)10-14-16(21)20-19-15(18-14)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)",XRFZVQYALJCILC-UHFFFAOYSA-N,C16H12ClN3O,297.0669,-,-,Compound_4160,Spectra_4160
4161,NULL,CAS_RN: NULL,N-[4-(4-Methylpiperazino)benzyl]-1-benzothiophene-3-carboxamide,CN1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=CSC4=CC=CC=C43,"InChI=1S/C21H23N3OS/c1-23-10-12-24(13-11-23)17-8-6-16(7-9-17)14-22-21(25)19-15-26-20-5-3-2-4-18(19)20/h2-9,15H,10-14H2,1H3,(H,22,25)",GUAGSUJVKKJORF-UHFFFAOYSA-N,C21H23N3OS,365.1562,-,-,Compound_4161,Spectra_4161
4162,NULL,CAS_RN: NULL,"Ethyl 2-[(5-oxo-4,6-diphenyl-4,5-dihydro-1,2,4-triazin-3-yl)thio]acetate",CCOC(=O)CSC1=NN=C(C(=O)N1C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C19H17N3O3S/c1-2-25-16(23)13-26-19-21-20-17(14-9-5-3-6-10-14)18(24)22(19)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3",LCEWHOWQVDUWLB-UHFFFAOYSA-N,C19H17N3O3S,367.0991,-,-,Compound_4162,Spectra_4162
4163,NULL,CAS_RN: NULL,"N-(3,4-Dimethylphenyl)-2-quinoxalinecarboxamide",CC1=C(C=C(C=C1)NC(=O)C2=NC3=CC=CC=C3N=C2)C,"InChI=1S/C17H15N3O/c1-11-7-8-13(9-12(11)2)19-17(21)16-10-18-14-5-3-4-6-15(14)20-16/h3-10H,1-2H3,(H,19,21)",NKVROUVTKTWWAE-UHFFFAOYSA-N,C17H15N3O,277.1215,-,-,Compound_4163,Spectra_4163
4164,NULL,CAS_RN: NULL,"[3-Amino-6-(2-furyl)-4-(2-thienyl)furo[2,3-b]pyridin-2-yl](4-chlorophenyl)methanone",C1=COC(=C1)C2=NC3=C(C(=C2)C4=CC=CS4)C(=C(O3)C(=O)C5=CC=C(C=C5)Cl)N,"InChI=1S/C22H13ClN2O3S/c23-13-7-5-12(6-8-13)20(26)21-19(24)18-14(17-4-2-10-29-17)11-15(25-22(18)28-21)16-3-1-9-27-16/h1-11H,24H2",OLRXLSRQTQTKHD-UHFFFAOYSA-N,C22H13ClN2O3S,420.0335,DTXSID00226829,DTXSID00226829,Compound_4164,Spectra_4164
4165,NULL,CAS_RN: NULL,"N1,4-Diphenyl-1H-imidazole-1,2-diamine",C1=CC=C(C=C1)C2=CN(C(=N2)N)NC3=CC=CC=C3,"InChI=1S/C15H14N4/c16-15-17-14(12-7-3-1-4-8-12)11-19(15)18-13-9-5-2-6-10-13/h1-11,18H,(H2,16,17)",YBKJMOUSYMEVNR-UHFFFAOYSA-N,C15H14N4,250.1218,-,-,Compound_4165,Spectra_4165
4166,NULL,CAS_RN: NULL,"1,5-Dimethyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1H-pyrazole-3-carboxamide",CC1=CC(=NN1C)C(=O)NC2=CC=C(C=C2)C3=CN=CO3,"InChI=1S/C15H14N4O2/c1-10-7-13(18-19(10)2)15(20)17-12-5-3-11(4-6-12)14-8-16-9-21-14/h3-9H,1-2H3,(H,17,20)",SICMAKMACNSGFH-UHFFFAOYSA-N,C15H14N4O2,282.1117,-,-,Compound_4166,Spectra_4166
4167,NULL,CAS_RN: NULL,"3-Ethyl-4-hydroxy-1-phenyl-1,2-dihydroquinolin-2-one",CCC1=C(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)O,"InChI=1S/C17H15NO2/c1-2-13-16(19)14-10-6-7-11-15(14)18(17(13)20)12-8-4-3-5-9-12/h3-11,19H,2H2,1H3",BOYBQTHRVVVBKL-UHFFFAOYSA-N,C17H15NO2,265.1103,-,-,Compound_4167,Spectra_4167
4168,NULL,CAS_RN: NULL,4-Methyl-N-[(5-methyl-3-phenyl-4-isoxazolyl)methyl]benzenesulfonamide,CC1=CC=C(C=C1)S(=O)(=O)NCC2=C(ON=C2C3=CC=CC=C3)C,"InChI=1S/C18H18N2O3S/c1-13-8-10-16(11-9-13)24(21,22)19-12-17-14(2)23-20-18(17)15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3",FSSWHIRKCWZLKL-UHFFFAOYSA-N,C18H18N2O3S,342.1038,-,-,Compound_4168,Spectra_4168
4169,NULL,CAS_RN: NULL,"1-(2,4-Dichlorobenzyl)-2-[(2,4-dichlorobenzyl)sulfanyl]-1H-benzimidazole",C1=CC=C2C(=C1)N=C(N2CC3=C(C=C(C=C3)Cl)Cl)SCC4=C(C=C(C=C4)Cl)Cl,"InChI=1S/C21H14Cl4N2S/c22-15-7-5-13(17(24)9-15)11-27-20-4-2-1-3-19(20)26-21(27)28-12-14-6-8-16(23)10-18(14)25/h1-10H,11-12H2",YZMUSWXWFUCTLM-UHFFFAOYSA-N,C21H14Cl4N2S,465.9632,-,-,Compound_4169,Spectra_4169
4170,NULL,CAS_RN: NULL,Benzyl N-cyclohexyliden-[(anilinocarbonyl)amino]methanehydrazonothioate,C1CCC(=NNC(=NC(=O)NC2=CC=CC=C2)SCC3=CC=CC=C3)CC1,"InChI=1S/C21H24N4OS/c26-20(22-18-12-6-2-7-13-18)23-21(25-24-19-14-8-3-9-15-19)27-16-17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2,(H2,22,23,25,26)",SDCRIBKCAVMJSU-UHFFFAOYSA-N,C21H24N4OS,380.1671,-,-,Compound_4170,Spectra_4170
4171,NULL,CAS_RN: NULL,N-(1-Benzothiophen-3-yl)-N'-(2-pyridinylmethyl)urea,C1=CC=C2C(=C1)C(=CS2)NC(=O)NCC3=CC=CC=N3,"InChI=1S/C15H13N3OS/c19-15(17-9-11-5-3-4-8-16-11)18-13-10-20-14-7-2-1-6-12(13)14/h1-8,10H,9H2,(H2,17,18,19)",RCUQLKWWAULLOK-UHFFFAOYSA-N,C15H13N3OS,283.0779,-,-,Compound_4171,Spectra_4171
4172,NULL,CAS_RN: NULL,2-({2-[(5-Chloro-2-pyridyl)amino]-2-oxoethyl}thio)acetic acid,C1=CC(=NC=C1Cl)NC(=O)CSCC(=O)O,"InChI=1S/C9H9ClN2O3S/c10-6-1-2-7(11-3-6)12-8(13)4-16-5-9(14)15/h1-3H,4-5H2,(H,14,15)(H,11,12,13)",HDBHSQMIHPDLEP-UHFFFAOYSA-N,C9H9ClN2O3S,260.0022,-,-,Compound_4172,Spectra_4172
4173,NULL,CAS_RN: NULL,"3,5-Dibromo-2-hydroxybenzaldehyde 1-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazone",c1ccc2c(c1)c3c([nH]2)nc(nn3)N/N=C/c4cc(cc(c4O)Br)Br,"InChI=1S/C16H10Br2N6O/c17-9-5-8(14(25)11(18)6-9)7-19-23-16-21-15-13(22-24-16)10-3-1-2-4-12(10)20-15/h1-7,25H,(H2,20,21,23,24)/b19-7+",GYVNRAQCMOLECR-FBCYGCLPSA-N,C16H10Br2N6O,459.9283,-,-,Compound_4173,Spectra_4173
4174,NULL,CAS_RN: NULL,"5-(4-Methoxyanilino)-5-oxo-3-(3,4,5-trimethoxyphenyl)pentanoic acid",COC1=CC=C(C=C1)NC(=O)CC(CC(=O)O)C2=CC(=C(C(=C2)OC)OC)OC,"InChI=1S/C21H25NO7/c1-26-16-7-5-15(6-8-16)22-19(23)11-14(12-20(24)25)13-9-17(27-2)21(29-4)18(10-13)28-3/h5-10,14H,11-12H2,1-4H3,(H,22,23)(H,24,25)",WOUOXOYLPRMEPB-UHFFFAOYSA-N,C21H25NO7,403.1631,-,-,Compound_4174,Spectra_4174
4175,NULL,CAS_RN: NULL,N-(1-Benzothiophen-3-yl)-N'-(4-fluorophenyl)urea,C1=CC=C2C(=C1)C(=CS2)NC(=O)NC3=CC=C(C=C3)F,"InChI=1S/C15H11FN2OS/c16-10-5-7-11(8-6-10)17-15(19)18-13-9-20-14-4-2-1-3-12(13)14/h1-9H,(H2,17,18,19)",WMWQSAAUEXJUOS-UHFFFAOYSA-N,C15H11FN2OS,286.0576,-,-,Compound_4175,Spectra_4175
4176,2314796,CAS_RN: 2314-79-6,"1-(4-Methylphenyl)pyrrolidine-2,5-dione",CC1=CC=C(C=C1)N2C(=O)CCC2=O,"InChI=1S/C11H11NO2/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14/h2-5H,6-7H2,1H3",IDSFKFXFMNGXCK-UHFFFAOYSA-N,C11H11NO2,189.0790,-,-,Compound_4176,Spectra_4176
4177,NULL,CAS_RN: NULL,N1-{1-[5-(tert-Butyl)-1H-benzo[d]imidazol-2-yl]-2-(4-fluorophenyl)vinyl}benzamide,CC(C)(C)C1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(C=C3)F)NC(=O)C4=CC=CC=C4,"InChI=1S/C26H24FN3O/c1-26(2,3)19-11-14-21-22(16-19)29-24(28-21)23(15-17-9-12-20(27)13-10-17)30-25(31)18-7-5-4-6-8-18/h4-16H,1-3H3,(H,28,29)(H,30,31)/b23-15+",UCGGZBGVWZLCTO-HZHRSRAPSA-N,C26H24FN3O,413.1903,-,-,Compound_4177,Spectra_4177
4178,NULL,CAS_RN: NULL,N-(1-Benzothiophen-3-yl)-4-thiomorpholinecarboxamide,C1CSCCN1C(=O)NC2=CSC3=CC=CC=C32,"InChI=1S/C13H14N2OS2/c16-13(15-5-7-17-8-6-15)14-11-9-18-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2,(H,14,16)",SXBRMNZCDSWGAL-UHFFFAOYSA-N,C13H14N2OS2,278.0548,-,-,Compound_4178,Spectra_4178
4179,NULL,CAS_RN: NULL,O-Methyl N-(3-phenylallanoyl)carbamothioate,COC(=S)NC(=O)C=CC1=CC=CC=C1,"InChI=1S/C11H11NO2S/c1-14-11(15)12-10(13)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13,15)/b8-7+",VUVQZSPVIJBPQF-BQYQJAHWSA-N,C11H11NO2S,221.0510,-,-,Compound_4179,Spectra_4179
4180,NULL,CAS_RN: NULL,"4-Hydroxy-3-{2-[6-methyl-2-(trifluoromethyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-2-oxoethyl}-2H-chromen-2-one",CC1=C(SC2=NC(=NN12)C(F)(F)F)C(=O)CC3=C(C4=CC=CC=C4OC3=O)O,"InChI=1S/C17H10F3N3O4S/c1-7-13(28-16-21-15(17(18,19)20)22-23(7)16)10(24)6-9-12(25)8-4-2-3-5-11(8)27-14(9)26/h2-5,25H,6H2,1H3",CQBBCBWPEJUYCY-UHFFFAOYSA-N,C17H10F3N3O4S,409.0344,-,-,Compound_4180,Spectra_4180
4181,NULL,CAS_RN: NULL,"Ethyl 5-(1,3-benzoxazol-2-ylsulfanyl)[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate",CCOC(=O)C1=C2N=C(C3=CC=CC=C3N2N=N1)SC4=NC5=CC=CC=C5O4,"InChI=1S/C19H13N5O3S/c1-2-26-18(25)15-16-21-17(11-7-3-5-9-13(11)24(16)23-22-15)28-19-20-12-8-4-6-10-14(12)27-19/h3-10H,2H2,1H3",YNTYYNZCCBUMHB-UHFFFAOYSA-N,C19H13N5O3S,391.0739,-,-,Compound_4181,Spectra_4181
4182,71412210,CAS_RN: 71412-21-0,"6-Isopropyl-3-(4-isopropylphenyl)-3,4-dihydroquinazoline",CC(C)C1=CC=C(C=C1)N2CC3=C(C=CC(=C3)C(C)C)N=C2,"InChI=1S/C20H24N2/c1-14(2)16-5-8-19(9-6-16)22-12-18-11-17(15(3)4)7-10-20(18)21-13-22/h5-11,13-15H,12H2,1-4H3",HPYGVQVYBLTAJP-UHFFFAOYSA-N,C20H24N2,292.1939,-,-,Compound_4182,Spectra_4182
4183,NULL,CAS_RN: NULL,"4-Amino-2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-5-pyrimidinecarbonitrile",CN1C(=NN=C1SC2=NC=C(C(=N2)N)C#N)C3=CC=NC=C3,"InChI=1S/C13H10N8S/c1-21-11(8-2-4-16-5-3-8)19-20-13(21)22-12-17-7-9(6-14)10(15)18-12/h2-5,7H,1H3,(H2,15,17,18)",FYMGFSYQURDTFJ-UHFFFAOYSA-N,C13H10N8S,310.0749,-,-,Compound_4183,Spectra_4183
4184,NULL,CAS_RN: NULL,4-{[3-(Diethylamino)propyl]amino}-4-oxobut-2-enoic acid,CCN(CC)CCCNC(=O)C=CC(=O)O,"InChI=1S/C11H20N2O3/c1-3-13(4-2)9-5-8-12-10(14)6-7-11(15)16/h6-7H,3-5,8-9H2,1-2H3,(H,12,14)(H,15,16)/b7-6+",SNAWIFGTVBOMDL-VOTSOKGWSA-N,C11H20N2O3,228.1474,-,-,Compound_4184,Spectra_4184
4185,NULL,CAS_RN: NULL,"5-(1-Ethoxyethylidene)-2-thioxo-1,3-thiazolan-4-one",CCOC(=C1C(=O)NC(=S)S1)C,"InChI=1S/C7H9NO2S2/c1-3-10-4(2)5-6(9)8-7(11)12-5/h3H2,1-2H3,(H,8,9,11)/b5-4-",MOWRYXSVQDYHLJ-PLNGDYQASA-N,C7H9NO2S2,203.0075,-,-,Compound_4185,Spectra_4185
4186,NULL,CAS_RN: NULL,"Ethyl 5-amino-1-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)-1H-pyrazole-4-carboxylate",CCOC(=O)C1=C(N(N=C1)C2=C3C4=C(CCCC4)SC3=NC=N2)N,"InChI=1S/C16H17N5O2S/c1-2-23-16(22)10-7-20-21(13(10)17)14-12-9-5-3-4-6-11(9)24-15(12)19-8-18-14/h7-8H,2-6,17H2,1H3",PMNXANDYYIYVSN-UHFFFAOYSA-N,C16H17N5O2S,343.1103,-,-,Compound_4186,Spectra_4186
4187,NULL,CAS_RN: NULL,"2-(3,4,5-Trimethoxyphenyl)-4H-3,1-benzoxathiin-4-one",COC1=CC(=CC(=C1OC)OC)C2OC(=O)C3=CC=CC=C3S2,"InChI=1S/C17H16O5S/c1-19-12-8-10(9-13(20-2)15(12)21-3)17-22-16(18)11-6-4-5-7-14(11)23-17/h4-9,17H,1-3H3",OMVXBNMLTNAIPZ-UHFFFAOYSA-N,C17H16O5S,332.0718,-,-,Compound_4187,Spectra_4187
4188,NULL,CAS_RN: NULL,(S)-N-α-benzoylarginine ethyl ester,CCOC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1,"InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)",YQDHCCVUYCIGSW-UHFFFAOYSA-N,C15H22N4O3,306.1692,-,-,Compound_4188,Spectra_4188
4189,NULL,CAS_RN: NULL,"N'-(3,4-Dimethoxyphenethyl)-N,N-dimethylthiourea",CN(C)C(=S)NCCC1=CC(=C(C=C1)OC)OC,"InChI=1S/C13H20N2O2S/c1-15(2)13(18)14-8-7-10-5-6-11(16-3)12(9-10)17-4/h5-6,9H,7-8H2,1-4H3,(H,14,18)",MNAYFOKNPTZUNC-UHFFFAOYSA-N,C13H20N2O2S,268.1245,-,-,Compound_4189,Spectra_4189
4190,NULL,CAS_RN: NULL,"N1-{4-(2-Chlorophenyl)-6-[(2,2-dimethylpropanoyl)amino]-1,3,5-triazin-2-yl}-2,2-dimethylpropanamide",CC(C)(C)C(=O)NC1=NC(=NC(=N1)C2=CC=CC=C2Cl)NC(=O)C(C)(C)C,"InChI=1S/C19H24ClN5O2/c1-18(2,3)14(26)23-16-21-13(11-9-7-8-10-12(11)20)22-17(25-16)24-15(27)19(4,5)6/h7-10H,1-6H3,(H2,21,22,23,24,25,26,27)",KPEVOTCUPKLDEO-UHFFFAOYSA-N,C19H24ClN5O2,389.1619,-,-,Compound_4190,Spectra_4190
4191,NULL,CAS_RN: NULL,"5-{[(4-Chlorophenyl)methylene]amino}-6-methyl-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one",CC1=NC2=C(C=NN2C3=CC=CC=C3)C(=O)N1N=CC4=CC=C(C=C4)Cl,"InChI=1S/C19H14ClN5O/c1-13-23-18-17(12-22-25(18)16-5-3-2-4-6-16)19(26)24(13)21-11-14-7-9-15(20)10-8-14/h2-12H,1H3/b21-11+",DVSXSKUPAHZUFC-SRZZPIQSSA-N,C19H14ClN5O,363.0887,-,-,Compound_4191,Spectra_4191
4192,NULL,CAS_RN: NULL,"1-{[[(3-Methoxypropyl)imino](methylthio)methyl]amino}-2,4,5-trimethylbenzene",CC1=CC(=C(C=C1C)NC(=NCCCOC)SC)C,"InChI=1S/C15H24N2OS/c1-11-9-13(3)14(10-12(11)2)17-15(19-5)16-7-6-8-18-4/h9-10H,6-8H2,1-5H3,(H,16,17)",VCNHCBGLFPTETF-UHFFFAOYSA-N,C15H24N2OS,280.1609,-,-,Compound_4192,Spectra_4192
4193,3832697,CAS_RN: 3832-69-7,"N2-[3-(Trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine",C1=CC(=CC(=C1)NC2=NC=NC(=N2)N)C(F)(F)F,"InChI=1S/C10H8F3N5/c11-10(12,13)6-2-1-3-7(4-6)17-9-16-5-15-8(14)18-9/h1-5H,(H3,14,15,16,17,18)",LVURQKNAXNXJLD-UHFFFAOYSA-N,C10H8F3N5,255.0732,-,-,Compound_4193,Spectra_4193
4194,NULL,CAS_RN: NULL,"2-Phenyl-3-(3,4,5-trimethoxyphenyl)acrylonitrile",COC1=CC(=CC(=C1OC)OC)C=C(C#N)C2=CC=CC=C2,"InChI=1S/C18H17NO3/c1-20-16-10-13(11-17(21-2)18(16)22-3)9-15(12-19)14-7-5-4-6-8-14/h4-11H,1-3H3/b15-9+",GPSGSMDCUCRDGD-OQLLNIDSSA-N,C18H17NO3,295.1208,-,-,Compound_4194,Spectra_4194
4195,NULL,CAS_RN: NULL,"3-(4-chlorobenzyl)-2-phenyl-5-(2-thienylmethylene)-3,5-dihydro-4H-imidazol-4-one",C1=CC=C(C=C1)C2=NC(=CC3=CC=CS3)C(=O)N2CC4=CC=C(C=C4)Cl,"InChI=1S/C21H15ClN2OS/c22-17-10-8-15(9-11-17)14-24-20(16-5-2-1-3-6-16)23-19(21(24)25)13-18-7-4-12-26-18/h1-13H,14H2/b19-13-",OTPAUJGEHCKUGH-UYRXBGFRSA-N,C21H15ClN2OS,378.0594,-,-,Compound_4195,Spectra_4195
4196,NULL,CAS_RN: NULL,2-[(2-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol,CC1=CC(=O)N=C(N1)SCC2=CC=CC=C2Cl,"InChI=1S/C12H11ClN2OS/c1-8-6-11(16)15-12(14-8)17-7-9-4-2-3-5-10(9)13/h2-6H,7H2,1H3,(H,14,15,16)",JMFQIUITYYSCIG-UHFFFAOYSA-N,C12H11ClN2OS,266.0281,-,-,Compound_4196,Spectra_4196
4197,NULL,CAS_RN: NULL,"1-{[4-Hydroxy-6-(methoxymethyl)pyrimidin-2-yl]thio}-3,3-dimethylbutan-2-one",CC(C)(C)C(=O)CSC1=NC(=O)C=C(N1)COC,"InChI=1S/C12H18N2O3S/c1-12(2,3)9(15)7-18-11-13-8(6-17-4)5-10(16)14-11/h5H,6-7H2,1-4H3,(H,13,14,16)",LEUUXGQLFCEHFI-UHFFFAOYSA-N,C12H18N2O3S,270.1038,-,-,Compound_4197,Spectra_4197
4198,13239117,CAS_RN: 13239-11-7,"5-(2-Furyl)-1,3,4-oxadiazole-2-thiol",C1=COC(=C1)C2=NNC(=S)O2,"InChI=1S/C6H4N2O2S/c11-6-8-7-5(10-6)4-2-1-3-9-4/h1-3H,(H,8,11)",UUBKWODOINKONV-UHFFFAOYSA-N,C6H4N2O2S,167.9993,-,-,Compound_4198,Spectra_4198
4199,NULL,CAS_RN: NULL,"4-(2,3-Dihydro-1H-indol-1-yl)-6-phenylthieno[2,3-d]pyrimidine",C1CN(C2=CC=CC=C21)C3=C4C=C(SC4=NC=N3)C5=CC=CC=C5,"InChI=1S/C20H15N3S/c1-2-7-15(8-3-1)18-12-16-19(21-13-22-20(16)24-18)23-11-10-14-6-4-5-9-17(14)23/h1-9,12-13H,10-11H2",DLZWLDHRXXQQAB-UHFFFAOYSA-N,C20H15N3S,329.0987,-,-,Compound_4199,Spectra_4199
4200,NULL,CAS_RN: NULL,"N1-(2,5-Dimethoxyphenyl)-2,2-dichloroacetamide",COC1=CC(=C(C=C1)OC)NC(=O)C(Cl)Cl,"InChI=1S/C10H11Cl2NO3/c1-15-6-3-4-8(16-2)7(5-6)13-10(14)9(11)12/h3-5,9H,1-2H3,(H,13,14)",MRFYBJFXENFYEJ-UHFFFAOYSA-N,C10H11Cl2NO3,263.0116,-,-,Compound_4200,Spectra_4200
4201,NULL,CAS_RN: NULL,"3-Phenyl-1-(piperidinomethyl)-5-[2-piperidino-1-(3,4,5-trimethoxyphenyl)ethyl]-1,2,4-triazin-6(1H)-one",COC1=CC(=CC(=C1OC)OC)C(CN2CCCCC2)C3=NC(=NN(C3=O)CN4CCCCC4)C5=CC=CC=C5,"InChI=1S/C31H41N5O4/c1-38-26-19-24(20-27(39-2)29(26)40-3)25(21-34-15-9-5-10-16-34)28-31(37)36(22-35-17-11-6-12-18-35)33-30(32-28)23-13-7-4-8-14-23/h4,7-8,13-14,19-20,25H,5-6,9-12,15-18,21-22H2,1-3H3",KCLZMTVUCDOBPG-UHFFFAOYSA-N,C31H41N5O4,547.3159,-,-,Compound_4201,Spectra_4201
4202,NULL,CAS_RN: NULL,"6-Methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[5,1-c][1,2,4]triazole",Cc1cc2[nH]nc(n2n1)c3ccc(cc3)C(F)(F)F,"InChI=1S/C12H9F3N4/c1-7-6-10-16-17-11(19(10)18-7)8-2-4-9(5-3-8)12(13,14)15/h2-6,16H,1H3",CLRWSTXVSHNYQX-UHFFFAOYSA-N,C12H9F3N4,266.0779,-,-,Compound_4202,Spectra_4202
4203,NULL,CAS_RN: NULL,N1-(4-Fluorophenyl)-3-(2-thienyl)acrylamide,C1=CSC(=C1)C=CC(=O)NC2=CC=C(C=C2)F,"InChI=1S/C13H10FNOS/c14-10-3-5-11(6-4-10)15-13(16)8-7-12-2-1-9-17-12/h1-9H,(H,15,16)/b8-7+",ZNPMMIABBKTXGN-BQYQJAHWSA-N,C13H10FNOS,247.0467,-,-,Compound_4203,Spectra_4203
4204,NULL,CAS_RN: NULL,"4-Methyl-3-[(2-nitrobenzyl)thio]-4H-1,2,4-triazole",Cn1cnnc1SCc1ccccc1N(=O)=O,"InChI=1S/C10H10N4O2S/c1-13-7-11-12-10(13)17-6-8-4-2-3-5-9(8)14(15)16/h2-5,7H,6H2,1H3",WBLWFZNICSSJMF-UHFFFAOYSA-N,C10H10N4O2S,250.0524,-,-,Compound_4204,Spectra_4204
4205,NULL,CAS_RN: NULL,"5-Nitrothiophene-2-carbaldehyde 2-(2,4,6-trichlorophenyl)hydrazone",c1cc(N(=O)=O)sc1/C=N/Nc1c(cc(cc1Cl)Cl)Cl,"InChI=1S/C11H6Cl3N3O2S/c12-6-3-8(13)11(9(14)4-6)16-15-5-7-1-2-10(20-7)17(18)19/h1-5,16H/b15-5+",JFBOMPQDLNRACW-PJQLUOCWSA-N,C11H6Cl3N3O2S,348.9246,-,-,Compound_4205,Spectra_4205
4206,NULL,CAS_RN: NULL,N-(4-Iodophenyl)-N'-(4-nitrobenzoyl)thiourea,c1cc(ccc1C(=NC(=Nc1ccc(cc1)I)S)O)N(=O)=O,"InChI=1S/C14H10IN3O3S/c15-10-3-5-11(6-4-10)16-14(22)17-13(19)9-1-7-12(8-2-9)18(20)21/h1-8H,(H2,16,17,19,22)",CPXXHFJIPHRYME-UHFFFAOYSA-N,C14H10IN3O3S,426.9488,-,-,Compound_4206,Spectra_4206
4207,NULL,CAS_RN: NULL,1-(4-Fluorophenoxy)-3-[(2-{[3-(trifluoromethyl)-2-pyridyl]amino}ethyl)amino]propan-2-ol,C1=CC(=C(N=C1)NCCNCC(COC2=CC=C(C=C2)F)O)C(F)(F)F,"InChI=1S/C17H19F4N3O2/c18-12-3-5-14(6-4-12)26-11-13(25)10-22-8-9-24-16-15(17(19,20)21)2-1-7-23-16/h1-7,13,22,25H,8-11H2,(H,23,24)",ONWODZGYBGJKFQ-UHFFFAOYSA-N,C17H19F4N3O2,373.1413,-,-,Compound_4207,Spectra_4207
4208,42951666,CAS_RN: 42951-66-6,"1,4,6-Trimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine",CC1=CC(=NC2=C1C(=NN2C)N)C,"InChI=1S/C9H12N4/c1-5-4-6(2)11-9-7(5)8(10)12-13(9)3/h4H,1-3H3,(H2,10,12)",DRFIBVYIMICNDP-UHFFFAOYSA-N,C9H12N4,176.1062,-,-,Compound_4208,Spectra_4208
4209,5334305,CAS_RN: 5334-30-5,"1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine",C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)N,"InChI=1S/C11H9N5/c12-10-9-6-15-16(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13,14)",KKDPIZPUTYIBFX-UHFFFAOYSA-N,C11H9N5,211.0858,-,-,Compound_4209,Spectra_4209
4210,175204634,CAS_RN: 175204-63-4,"4-(Methylthio)-6-(4-pyridyl)-1,3,5-triazin-2-amine",CSC1=NC(=NC(=N1)N)C2=CC=NC=C2,"InChI=1S/C9H9N5S/c1-15-9-13-7(12-8(10)14-9)6-2-4-11-5-3-6/h2-5H,1H3,(H2,10,12,13,14)",WGDAEWQPJSGFPO-UHFFFAOYSA-N,C9H9N5S,219.0579,-,-,Compound_4210,Spectra_4210
4211,NULL,CAS_RN: NULL,2-[3-(5-Carboxy-1H-benzo[d]imidazol-2-yl)phenyl]-1H-benzo[d]imidazole-5-carboxylic acid,C1=CC(=CC(=C1)C2=NC3=C(N2)C=C(C=C3)C(=O)O)C4=NC5=C(N4)C=C(C=C5)C(=O)O,"InChI=1S/C22H14N4O4/c27-21(28)13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22(29)30)10-18(16)26-20/h1-10H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)",TYWUMOFNWPUZTE-UHFFFAOYSA-N,C22H14N4O4,398.1015,-,-,Compound_4211,Spectra_4211
4212,NULL,CAS_RN: NULL,"N'2-(2,2,2-Trifluoroacetyl)-1H-pyrrole-2-carbohydrazide",C1=CNC(=C1)C(=O)NNC(=O)C(F)(F)F,"InChI=1S/C7H6F3N3O2/c8-7(9,10)6(15)13-12-5(14)4-2-1-3-11-4/h1-3,11H,(H,12,14)(H,13,15)",BVZWUIPVJVTENF-UHFFFAOYSA-N,C7H6F3N3O2,221.0412,-,-,Compound_4212,Spectra_4212
4213,NULL,CAS_RN: NULL,3-(4-Methoxybenzyl)-2-thioxoimidazolidin-4-one,COC1=CC=C(C=C1)CN2C(=O)CNC2=S,"InChI=1S/C11H12N2O2S/c1-15-9-4-2-8(3-5-9)7-13-10(14)6-12-11(13)16/h2-5H,6-7H2,1H3,(H,12,16)",QCRLFEMRQGIQRK-UHFFFAOYSA-N,C11H12N2O2S,236.0619,-,-,Compound_4213,Spectra_4213
4214,NULL,CAS_RN: NULL,"2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-phenylethylamine",C1COC2=C(O1)C=CC(=C2)C(CN)C3=CC=CC=C3,"InChI=1S/C16H17NO2/c17-11-14(12-4-2-1-3-5-12)13-6-7-15-16(10-13)19-9-8-18-15/h1-7,10,14H,8-9,11,17H2",PZCVDWCXOZQXQS-UHFFFAOYSA-N,C16H17NO2,255.1259,DTXSID70177713,DTXSID70177713,Compound_4214,Spectra_4214
4215,NULL,CAS_RN: NULL,2-(4-Chlorophenyl)-2-oxoethyl 2-hydroxy-2-methylpropanoate,CC(C)(C(=O)OCC(=O)C1=CC=C(C=C1)Cl)O,"InChI=1S/C12H13ClO4/c1-12(2,16)11(15)17-7-10(14)8-3-5-9(13)6-4-8/h3-6,16H,7H2,1-2H3",MCZXMACFDSHHCY-UHFFFAOYSA-N,C12H13ClO4,256.0502,-,-,Compound_4215,Spectra_4215
4216,NULL,CAS_RN: NULL,"2-(3,4,5-Trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-4-thione",COC1=CC(=CC(=C1OC)OC)C2CC(=S)NC3=CC=CC=C3S2,"InChI=1S/C18H19NO3S2/c1-20-13-8-11(9-14(21-2)18(13)22-3)16-10-17(23)19-12-6-4-5-7-15(12)24-16/h4-9,16H,10H2,1-3H3,(H,19,23)",AQVAELSZCPJIBO-UHFFFAOYSA-N,C18H19NO3S2,361.0806,-,-,Compound_4216,Spectra_4216
4217,NULL,CAS_RN: NULL,"2-(4-Chloro-1-methyl-1H-pyrazol-3-yl)-4-(4-chlorophenyl)-1,3-thiazole",CN1C=C(C(=N1)C2=NC(=CS2)C3=CC=C(C=C3)Cl)Cl,"InChI=1S/C13H9Cl2N3S/c1-18-6-10(15)12(17-18)13-16-11(7-19-13)8-2-4-9(14)5-3-8/h2-7H,1H3",LFMZXUBNUOGKCJ-UHFFFAOYSA-N,C13H9Cl2N3S,308.9894,-,-,Compound_4217,Spectra_4217
4218,NULL,CAS_RN: NULL,2-Fluoro-N-{2-[2-nitro-4-(trifluoromethyl)anilino]ethyl}benzamide,c1ccc(c(c1)C(=NCCNc1ccc(cc1N(=O)=O)C(F)(F)F)O)F,"InChI=1S/C16H13F4N3O3/c17-12-4-2-1-3-11(12)15(24)22-8-7-21-13-6-5-10(16(18,19)20)9-14(13)23(25)26/h1-6,9,21H,7-8H2,(H,22,24)",JOWGBNCCWAWTEB-UHFFFAOYSA-N,C16H13F4N3O3,371.0893,-,-,Compound_4218,Spectra_4218
4219,NULL,CAS_RN: NULL,N-[2-(3-Chlorophenyl)-2-oxoethyl]-4-(trifluoromethyl)nicotinamide,C1=CC(=CC(=C1)Cl)C(=O)CNC(=O)C2=C(C=CN=C2)C(F)(F)F,"InChI=1S/C15H10ClF3N2O2/c16-10-3-1-2-9(6-10)13(22)8-21-14(23)11-7-20-5-4-12(11)15(17,18)19/h1-7H,8H2,(H,21,23)",DVVZGKNLWYTUCV-UHFFFAOYSA-N,C15H10ClF3N2O2,342.0383,-,-,Compound_4219,Spectra_4219
4220,NULL,CAS_RN: NULL,"N-(2,5-Dimethoxyphenyl)-3-{4-[4-(2-methoxyphenyl)piperidino]-3-nitrophenyl}acrylamide",COc1ccc(c(c1)N=C(/C=C/c1ccc(c(c1)N(=O)=O)N1CCC(CC1)c1ccccc1OC)O)OC,"InChI=1S/C29H31N3O6/c1-36-22-10-12-28(38-3)24(19-22)30-29(33)13-9-20-8-11-25(26(18-20)32(34)35)31-16-14-21(15-17-31)23-6-4-5-7-27(23)37-2/h4-13,18-19,21H,14-17H2,1-3H3,(H,30,33)/b13-9+",LNESHQSAUNYKJN-UKTHLTGXSA-N,C29H31N3O6,517.2213,DTXSID70221604,DTXSID70221604,Compound_4220,Spectra_4220
4221,NULL,CAS_RN: NULL,"N'-(Benzoyloxy)-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboximidamide",CC1=NC(=C(O1)C(F)(F)F)C(=NOC(=O)C2=CC=CC=C2)N,"InChI=1S/C13H10F3N3O3/c1-7-18-9(10(21-7)13(14,15)16)11(17)19-22-12(20)8-5-3-2-4-6-8/h2-6H,1H3,(H2,17,19)",WOFVWJYWGYODQH-UHFFFAOYSA-N,C13H10F3N3O3,313.0674,-,-,Compound_4221,Spectra_4221
4222,NULL,CAS_RN: NULL,S-[3-(4-Chlorophenyl)-1-[(methylamino)carbonyl]-5-(methylthio)-1H-pyrazol-4-yl] N-methylcarbamothioate,CNC(=O)N1C(=C(C(=N1)C2=CC=C(C=C2)Cl)SC(=O)NC)SC,"InChI=1S/C14H15ClN4O2S2/c1-16-13(20)19-12(22-3)11(23-14(21)17-2)10(18-19)8-4-6-9(15)7-5-8/h4-7H,1-3H3,(H,16,20)(H,17,21)",VUGREUGBSZUMGI-UHFFFAOYSA-N,C14H15ClN4O2S2,370.0325,-,-,Compound_4222,Spectra_4222
4223,NULL,CAS_RN: NULL,Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate,COC(=O)CNCC(=O)OC,"InChI=1S/C6H11NO4/c1-10-5(8)3-7-4-6(9)11-2/h7H,3-4H2,1-2H3",VNYJDSJLCWDYJK-UHFFFAOYSA-N,C6H11NO4,161.0688,-,-,Compound_4223,Spectra_4223
4224,NULL,CAS_RN: NULL,"Ethyl 3-[(1-acetyl-2,3-dihydro-1H-indol-5-yl)amino]-2-cyanoacrylate",CCOC(=O)C(=CNC1=CC2=C(C=C1)N(CC2)C(=O)C)C#N,"InChI=1S/C16H17N3O3/c1-3-22-16(21)13(9-17)10-18-14-4-5-15-12(8-14)6-7-19(15)11(2)20/h4-5,8,10,18H,3,6-7H2,1-2H3/b13-10+",WJJQFTDACJOQQY-JLHYYAGUSA-N,C16H17N3O3,299.1270,-,-,Compound_4224,Spectra_4224
4225,NULL,CAS_RN: NULL,"5,6-Dichloro-2-(methylthio)-1H-benzo[d]imidazole",CSC1=NC2=CC(=C(C=C2N1)Cl)Cl,"InChI=1S/C8H6Cl2N2S/c1-13-8-11-6-2-4(9)5(10)3-7(6)12-8/h2-3H,1H3,(H,11,12)",OBYWDNBOQUIKNW-UHFFFAOYSA-N,C8H6Cl2N2S,231.9629,-,-,Compound_4225,Spectra_4225
4226,NULL,CAS_RN: NULL,"1-(2-Chlorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,3-propanedione",CC1=CC(=C(C(=C1)O)C(=O)CC(=O)C2=CC=CC=C2Cl)C,"InChI=1S/C17H15ClO3/c1-10-7-11(2)17(15(20)8-10)16(21)9-14(19)12-5-3-4-6-13(12)18/h3-8,20H,9H2,1-2H3",PLDZLVPRRLTYPO-UHFFFAOYSA-N,C17H15ClO3,302.0710,-,-,Compound_4226,Spectra_4226
4227,NULL,CAS_RN: NULL,"6,6-Dimethyl-4-[2-(2-thienyl)ethyl]-1,2,4-oxadiazinane-3,5-dione",CC1(C(=O)N(C(=O)NO1)CCC2=CC=CS2)C,"InChI=1S/C11H14N2O3S/c1-11(2)9(14)13(10(15)12-16-11)6-5-8-4-3-7-17-8/h3-4,7H,5-6H2,1-2H3,(H,12,15)",XKQISXTZCKTUGW-UHFFFAOYSA-N,C11H14N2O3S,254.0725,-,-,Compound_4227,Spectra_4227
4228,NULL,CAS_RN: NULL,Benzo[b]furan-2-ylmethyl aminomethanimidothioate,C1=CC=C2C(=C1)C=C(O2)CSC(=N)N,"InChI=1S/C10H10N2OS/c11-10(12)14-6-8-5-7-3-1-2-4-9(7)13-8/h1-5H,6H2,(H3,11,12)",JYPUOIMPIXJVJY-UHFFFAOYSA-N,C10H10N2OS,206.0514,-,-,Compound_4228,Spectra_4228
4229,1632195,CAS_RN: 1632-19-5,"Dimethyl 3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate",COC(=O)C1=C(C(=C(N1)C(=O)OC)O)O,"InChI=1S/C8H9NO6/c1-14-7(12)3-5(10)6(11)4(9-3)8(13)15-2/h9-11H,1-2H3",QCPBGHYMHYWRHG-UHFFFAOYSA-N,C8H9NO6,215.0430,-,-,Compound_4229,Spectra_4229
4230,NULL,CAS_RN: NULL,"N-(1,3-Benzodioxol-5-ylmethylene)-4,5-dihydronaphtho[1,2-d][1,3]thiazol-2-amine",C1CC2=C(C3=CC=CC=C31)N=C(S2)N=CC4=CC5=C(C=C4)OCO5,"InChI=1S/C19H14N2O2S/c1-2-4-14-13(3-1)6-8-17-18(14)21-19(24-17)20-10-12-5-7-15-16(9-12)23-11-22-15/h1-5,7,9-10H,6,8,11H2/b20-10+",OKKNMODTFZZJRK-KEBDBYFISA-N,C19H14N2O2S,334.0776,-,-,Compound_4230,Spectra_4230
4231,NULL,CAS_RN: NULL,Prop-2-ynyl N-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]carbamate,COC1=NC=C(C=C1C(F)(F)F)NC(=O)OCC#C,"InChI=1S/C11H9F3N2O3/c1-3-4-19-10(17)16-7-5-8(11(12,13)14)9(18-2)15-6-7/h1,5-6H,4H2,2H3,(H,16,17)",RYAPUZIYJVPACU-UHFFFAOYSA-N,C11H9F3N2O3,274.0565,DTXSID70351612,DTXSID70351612,Compound_4231,Spectra_4231
4232,NULL,CAS_RN: NULL,"4-[4-(5-Chloro-1,3-benzothiazol-2-yl)piperazino]-2-methylquinoline",CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C4=NC5=C(S4)C=CC(=C5)Cl,"InChI=1S/C21H19ClN4S/c1-14-12-19(16-4-2-3-5-17(16)23-14)25-8-10-26(11-9-25)21-24-18-13-15(22)6-7-20(18)27-21/h2-7,12-13H,8-11H2,1H3",QHWLDFXFRCBDOJ-UHFFFAOYSA-N,C21H19ClN4S,394.1019,-,-,Compound_4232,Spectra_4232
4233,NULL,CAS_RN: NULL,"N-(2,4-Difluorophenyl)-4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxy]nicotinamide",C1=CC(=CC(=C1)OC2=NC=CC(=C2C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F)C(F)(F)F,"InChI=1S/C20H10F8N2O2/c21-11-4-5-15(14(22)9-11)30-17(31)16-13(20(26,27)28)6-7-29-18(16)32-12-3-1-2-10(8-12)19(23,24)25/h1-9H,(H,30,31)",TZDSTPOVVAHBJZ-UHFFFAOYSA-N,C20H10F8N2O2,462.0615,-,-,Compound_4233,Spectra_4233
4234,NULL,CAS_RN: NULL,4-Oxo-2-phenyl-4H-chromen-3-yl benzene-1-sulfonate,C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OS(=O)(=O)C4=CC=CC=C4,"InChI=1S/C21H14O5S/c22-19-17-13-7-8-14-18(17)25-20(15-9-3-1-4-10-15)21(19)26-27(23,24)16-11-5-2-6-12-16/h1-14H",SVZAHQMFYMFFPD-UHFFFAOYSA-N,C21H14O5S,378.0562,DTXSID30286936,DTXSID30286936,Compound_4234,Spectra_4234
4235,NULL,CAS_RN: NULL,2-Amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid,COC1=C(C=CC(=C1)CC(C(=O)O)N)O,"InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)",PFDUUKDQEHURQC-UHFFFAOYSA-N,C10H13NO4,211.0845,-,-,Compound_4235,Spectra_4235
4236,NULL,CAS_RN: NULL,"Diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate",CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)C(F)(F)F,"InChI=1S/C13H14F3NO5S/c1-4-21-10(18)7-6(3)8(11(19)22-5-2)23-9(7)17-12(20)13(14,15)16/h4-5H2,1-3H3,(H,17,20)",UOPNPLXVIHOYFT-UHFFFAOYSA-N,C13H14F3NO5S,353.0545,DTXSID50351312,DTXSID50351312,Compound_4236,Spectra_4236
4237,NULL,CAS_RN: NULL,2-Amino-2-{[(2-thienylcarbonyl)oxy]imino}ethyl pivalate,CC(C)(C)C(=O)OCC(=NOC(=O)C1=CC=CS1)N,"InChI=1S/C12H16N2O4S/c1-12(2,3)11(16)17-7-9(13)14-18-10(15)8-5-4-6-19-8/h4-6H,7H2,1-3H3,(H2,13,14)",OOFSGMYIBPHQKX-UHFFFAOYSA-N,C12H16N2O4S,284.0831,-,-,Compound_4237,Spectra_4237
4238,NULL,CAS_RN: NULL,"2-Cyclopropyl-7,8-dihydro-5H-thiino[4,3-d]pyrimidin-4-ol",C1CC1C2=NC(=O)C3=C(N2)CCSC3,"InChI=1S/C10H12N2OS/c13-10-7-5-14-4-3-8(7)11-9(12-10)6-1-2-6/h6H,1-5H2,(H,11,12,13)",CLKYVIXIGHMFGP-UHFFFAOYSA-N,C10H12N2OS,208.0670,-,-,Compound_4238,Spectra_4238
4239,NULL,CAS_RN: NULL,N'-Methyl-N-(pyridin-3-ylmethyl)-N-(2-thienylmethyl)thiourea,CNC(=S)N(CC1=CN=CC=C1)CC2=CC=CS2,"InChI=1S/C13H15N3S2/c1-14-13(17)16(10-12-5-3-7-18-12)9-11-4-2-6-15-8-11/h2-8H,9-10H2,1H3,(H,14,17)",AFNSMOMTWLXHSF-UHFFFAOYSA-N,C13H15N3S2,277.0707,-,-,Compound_4239,Spectra_4239
4240,NULL,CAS_RN: NULL,{[[(4-Cyanobenzyl)amino](imino)methyl]amino}methanimidamide,C1=CC(=CC=C1CN=C(N)N=C(N)N)C#N,"InChI=1S/C10H12N6/c11-5-7-1-3-8(4-2-7)6-15-10(14)16-9(12)13/h1-4H,6H2,(H6,12,13,14,15,16)",LIPTWGBCTXWUCL-UHFFFAOYSA-N,C10H12N6,216.1123,-,-,Compound_4240,Spectra_4240
4241,NULL,CAS_RN: NULL,"Methyl 3-(2,6-dichlorophenyl)-5-({2-[(methylamino)carbonyl]hydrazino}carbonyl)isoxazole-4-carboxylate",CNC(=O)NNC(=O)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)OC,"InChI=1S/C14H12Cl2N4O5/c1-17-14(23)19-18-12(21)11-9(13(22)24-2)10(20-25-11)8-6(15)4-3-5-7(8)16/h3-5H,1-2H3,(H,18,21)(H2,17,19,23)",WNNJWTIVQXGQCU-UHFFFAOYSA-N,C14H12Cl2N4O5,386.0185,-,-,Compound_4241,Spectra_4241
4242,NULL,CAS_RN: NULL,3-(2-Hydroxy-5-methoxybenzoyl)-2-(4-methylphenyl)isoindolin-1-one,CC1=CC=C(C=C1)N2C(C3=CC=CC=C3C2=O)C(=O)C4=C(C=CC(=C4)OC)O,"InChI=1S/C23H19NO4/c1-14-7-9-15(10-8-14)24-21(17-5-3-4-6-18(17)23(24)27)22(26)19-13-16(28-2)11-12-20(19)25/h3-13,21,25H,1-2H3",INLBTJWNEMKYDO-UHFFFAOYSA-N,C23H19NO4,373.1314,-,-,Compound_4242,Spectra_4242
4243,NULL,CAS_RN: NULL,"5-(2-Cyanoethyl)-2-mercapto-4,6-dimethylnicotinonitrile",CC1=C(C(=S)NC(=C1CCC#N)C)C#N,"InChI=1S/C11H11N3S/c1-7-9(4-3-5-12)8(2)14-11(15)10(7)6-13/h3-4H2,1-2H3,(H,14,15)",BVAKKXVQFBBQNU-UHFFFAOYSA-N,C11H11N3S,217.0674,-,-,Compound_4243,Spectra_4243
4244,NULL,CAS_RN: NULL,"6-[2-(Trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine",C1=CC=C(C(=C1)C2=NC(=NC(=N2)N)N)C(F)(F)F,"InChI=1S/C10H8F3N5/c11-10(12,13)6-4-2-1-3-5(6)7-16-8(14)18-9(15)17-7/h1-4H,(H4,14,15,16,17,18)",VYXOXHFMVMZIPG-UHFFFAOYSA-N,C10H8F3N5,255.0732,-,-,Compound_4244,Spectra_4244
4245,NULL,CAS_RN: NULL,"2-(3-Chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylallyl)pyrimidin-4-yl N,N-dimethylcarbamate",CC1=C(C=C(C=C1)C2=NC(=C(C(=N2)OC(=O)N(C)C)CC(=C)C)COC)Cl,"InChI=1S/C20H24ClN3O3/c1-12(2)9-15-17(11-26-6)22-18(14-8-7-13(3)16(21)10-14)23-19(15)27-20(25)24(4)5/h7-8,10H,1,9,11H2,2-6H3",OCVZHYVHTZEGBE-UHFFFAOYSA-N,C20H24ClN3O3,389.1506,-,-,Compound_4245,Spectra_4245
4246,NULL,CAS_RN: NULL,"4-(4-Fluorobenzyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one",CC1=NNC(=O)C1CC2=CC=C(C=C2)F,"InChI=1S/C11H11FN2O/c1-7-10(11(15)14-13-7)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,14,15)",CMQRGDDLJYEVDF-UHFFFAOYSA-N,C11H11FN2O,206.0855,DTXSID50351337,DTXSID50351337,Compound_4246,Spectra_4246
4247,NULL,CAS_RN: NULL,"1-(3,4-Dimethoxyphenyl) N1,N1-dimethyl-3,5-di(trifluoromethyl)benzene-1-carbohydrazonothioate",CN(C)N=C(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)SC2=CC(=C(C=C2)OC)OC,"InChI=1S/C19H18F6N2O2S/c1-27(2)26-17(30-14-5-6-15(28-3)16(10-14)29-4)11-7-12(18(20,21)22)9-13(8-11)19(23,24)25/h5-10H,1-4H3/b26-17+",SVWSQSSKJARLSX-YZSQISJMSA-N,C19H18F6N2O2S,452.0993,DTXSID20274448,DTXSID20274448,Compound_4247,Spectra_4247
4248,NULL,CAS_RN: NULL,N1-Phenethyl-2-{[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene}hydrazine-1-carbothioamide,c1ccc(cc1)CCNC(=S)N/N=C/c2c3ccccc3[nH]c2c4ccc(cc4)Cl,"InChI=1S/C24H21ClN4S/c25-19-12-10-18(11-13-19)23-21(20-8-4-5-9-22(20)28-23)16-27-29-24(30)26-15-14-17-6-2-1-3-7-17/h1-13,16,28H,14-15H2,(H2,26,29,30)/b27-16+",GEXNJOFJSKJJGY-JVWAILMASA-N,C24H21ClN4S,432.1175,DTXSID30381935,DTXSID30381935,Compound_4248,Spectra_4248
4249,NULL,CAS_RN: NULL,"N2-Ethyl-4-phenyl-1,3-thiazol-2-amine",CCNC1=NC(=CS1)C2=CC=CC=C2,"InChI=1S/C11H12N2S/c1-2-12-11-13-10(8-14-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)",GBPDSPQBKICWRK-UHFFFAOYSA-N,C11H12N2S,204.0721,DTXSID20361029,DTXSID20361029,Compound_4249,Spectra_4249
4250,21198232,CAS_RN: 21198-23-2,N1-Phenethylhydrazine-1-carbothioamide,C1=CC=C(C=C1)CCNC(=S)NN,"InChI=1S/C9H13N3S/c10-12-9(13)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)",OBHWDZDVKIOZLQ-UHFFFAOYSA-N,C9H13N3S,195.0830,-,-,Compound_4250,Spectra_4250
4251,NULL,CAS_RN: NULL,"4-[1-(4-Hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol",CC1=CC(=CC(=C1O)C)C2(CCCCC2)C3=CC(=C(C(=C3)C)O)C,"InChI=1S/C22H28O2/c1-14-10-18(11-15(2)20(14)23)22(8-6-5-7-9-22)19-12-16(3)21(24)17(4)13-19/h10-13,23-24H,5-9H2,1-4H3",BWCAVNWKMVHLFW-UHFFFAOYSA-N,C22H28O2,324.2089,-,-,Compound_4251,Spectra_4251
4252,NULL,CAS_RN: NULL,N-(2-Fluorophenyl)-2-methyl-6-(trifluoromethyl)nicotinamide,CC1=C(C=CC(=N1)C(F)(F)F)C(=O)NC2=CC=CC=C2F,"InChI=1S/C14H10F4N2O/c1-8-9(6-7-12(19-8)14(16,17)18)13(21)20-11-5-3-2-4-10(11)15/h2-7H,1H3,(H,20,21)",MTGGRAPODRYWNG-UHFFFAOYSA-N,C14H10F4N2O,298.0729,-,-,Compound_4252,Spectra_4252
4253,NULL,CAS_RN: NULL,N-{2-Chloro-4-[({3-[4-(2-chloro-6-fluorobenzyl)piperazino]propyl}amino)sulfonyl]phenyl}acetamide,CC(=O)NC1=C(C=C(C=C1)S(=O)(=O)NCCCN2CCN(CC2)CC3=C(C=CC=C3Cl)F)Cl,"InChI=1S/C22H27Cl2FN4O3S/c1-16(30)27-22-7-6-17(14-20(22)24)33(31,32)26-8-3-9-28-10-12-29(13-11-28)15-18-19(23)4-2-5-21(18)25/h2,4-7,14,26H,3,8-13,15H2,1H3,(H,27,30)",PFHAEVVTSITXSJ-UHFFFAOYSA-N,C22H27Cl2FN4O3S,516.1165,-,-,Compound_4253,Spectra_4253
4254,NULL,CAS_RN: NULL,2-(5-Chloro-2-methylanilino)-2-phenylacetonitrile,CC1=C(C=C(C=C1)Cl)NC(C#N)C2=CC=CC=C2,"InChI=1S/C15H13ClN2/c1-11-7-8-13(16)9-14(11)18-15(10-17)12-5-3-2-4-6-12/h2-9,15,18H,1H3",UCFRKNNIFNAUOS-UHFFFAOYSA-N,C15H13ClN2,256.0767,-,-,Compound_4254,Spectra_4254
4255,NULL,CAS_RN: NULL,"2-[2-(1,3-Benzodioxol-5-ylmethylene)hydrazino]-N-(3,4-dimethylphenyl)-2-oxoacetamide",CC1=C(C=C(C=C1)NC(=O)C(=O)NN=CC2=CC3=C(C=C2)OCO3)C,"InChI=1S/C18H17N3O4/c1-11-3-5-14(7-12(11)2)20-17(22)18(23)21-19-9-13-4-6-15-16(8-13)25-10-24-15/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)/b19-9+",ANSCFUXYJURLIJ-DJKKODMXSA-N,C18H17N3O4,339.1219,-,-,Compound_4255,Spectra_4255
4256,NULL,CAS_RN: NULL,"3-(1,3-Benzodioxol-5-yl)-2-(benzoylamino)acrylic acid",C1OC2=C(O1)C=C(C=C2)C=C(C(=O)O)NC(=O)C3=CC=CC=C3,"InChI=1S/C17H13NO5/c19-16(12-4-2-1-3-5-12)18-13(17(20)21)8-11-6-7-14-15(9-11)23-10-22-14/h1-9H,10H2,(H,18,19)(H,20,21)/b13-8+",XXTGKIRVFYJOKQ-MDWZMJQESA-N,C17H13NO5,311.0794,-,-,Compound_4256,Spectra_4256
4257,NULL,CAS_RN: NULL,2-[3-Nitro-4-(2-pyridylthio)phenyl]quinoxaline,c1ccc2c(c1)ncc(c1ccc(c(c1)N(=O)=O)Sc1ccccn1)n2,InChI=1S/C19H12N4O2S/c24-23(25)17-11-13(8-9-18(17)26-19-7-3-4-10-20-19)16-12-21-14-5-1-2-6-15(14)22-16/h1-12H,SEKDEJAQNVOXMU-UHFFFAOYSA-N,C19H12N4O2S,360.0681,-,-,Compound_4257,Spectra_4257
4258,NULL,CAS_RN: NULL,N-(2-Furylmethyl)-3-nitro-4-[2-(3-pyridinylmethylene)hydrazino]benzenesulfonamide,c1cc(cnc1)/C=N/Nc1ccc(cc1N(=O)=O)S(=O)(=O)NCc1ccco1,"InChI=1S/C17H15N5O5S/c23-22(24)17-9-15(28(25,26)20-12-14-4-2-8-27-14)5-6-16(17)21-19-11-13-3-1-7-18-10-13/h1-11,20-21H,12H2/b19-11+",FKPONPGYPZEJBL-YBFXNURJSA-N,C17H15N5O5S,401.0794,-,-,Compound_4258,Spectra_4258
4259,NULL,CAS_RN: NULL,2-[2-(5-Chloro-2-methoxyanilino)-2-oxoethoxy]acetic acid,COC1=C(C=C(C=C1)Cl)NC(=O)COCC(=O)O,"InChI=1S/C11H12ClNO5/c1-17-9-3-2-7(12)4-8(9)13-10(14)5-18-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)",QYWYPTPQYFPEKA-UHFFFAOYSA-N,C11H12ClNO5,273.0404,-,-,Compound_4259,Spectra_4259
4260,NULL,CAS_RN: NULL,"N-(4-Ethyl-1,3-thiazolan-2-ylidene)-4-methoxyaniline",CCC1CSC(=N1)NC2=CC=C(C=C2)OC,"InChI=1S/C12H16N2OS/c1-3-9-8-16-12(13-9)14-10-4-6-11(15-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,13,14)",UVFSATDTIMWDEQ-UHFFFAOYSA-N,C12H16N2OS,236.0983,-,-,Compound_4260,Spectra_4260
4261,NULL,CAS_RN: NULL,"N-(4,6-Dimethyl-2-pyrimidinyl)-4-[(E)-(2-hydroxybenzylidene)amino]benzenesulfonamide",Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)/N=C/c3ccccc3O)C,"InChI=1S/C19H18N4O3S/c1-13-11-14(2)22-19(21-13)23-27(25,26)17-9-7-16(8-10-17)20-12-15-5-3-4-6-18(15)24/h3-12,24H,1-2H3,(H,21,22,23)/b20-12+",ITDUYWAXGRRWSH-UDWIEESQSA-N,C19H18N4O3S,382.1100,-,-,Compound_4261,Spectra_4261
4262,NULL,CAS_RN: NULL,"[3,5-Bis(5-nitro-3-thienyl)-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7(7H)-yl]methanol",c1c(csc1N(=O)=O)C1N2C(c3cc(N(=O)=O)sc3)OCC2(CO)CO1,"InChI=1S/C14H13N3O7S2/c18-5-14-6-23-12(8-1-10(16(19)20)25-3-8)15(14)13(24-7-14)9-2-11(17(21)22)26-4-9/h1-4,12-13,18H,5-7H2",QDXHPNWMEPEEFQ-UHFFFAOYSA-N,C14H13N3O7S2,399.0195,-,-,Compound_4262,Spectra_4262
4263,52869188,CAS_RN: 52869-18-8,"N1-(9,10-Dioxo-9,10-dihydroanthracen-2-yl)benzamide",C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O,"InChI=1S/C21H13NO3/c23-19-15-8-4-5-9-16(15)20(24)18-12-14(10-11-17(18)19)22-21(25)13-6-2-1-3-7-13/h1-12H,(H,22,25)",SIGATAYQAZTAOH-UHFFFAOYSA-N,C21H13NO3,327.0895,-,-,Compound_4263,Spectra_4263
4264,NULL,CAS_RN: NULL,N-(4-Methoxy-5-morpholino-2-nitrophenyl)-N-(2-pyridyl)amine,COc1cc(c(cc1N1CCOCC1)Nc1ccccn1)N(=O)=O,"InChI=1S/C16H18N4O4/c1-23-15-11-13(20(21)22)12(18-16-4-2-3-5-17-16)10-14(15)19-6-8-24-9-7-19/h2-5,10-11H,6-9H2,1H3,(H,17,18)",YJAPDJWGXUSQPF-UHFFFAOYSA-N,C16H18N4O4,330.1328,-,-,Compound_4264,Spectra_4264
4265,NULL,CAS_RN: NULL,"2-{[[(Carboxymethyl)thio](3,4,5-trimethoxyphenyl)methyl]thio}acetic acid",COC1=CC(=CC(=C1OC)OC)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C14H18O7S2/c1-19-9-4-8(5-10(20-2)13(9)21-3)14(22-6-11(15)16)23-7-12(17)18/h4-5,14H,6-7H2,1-3H3,(H,15,16)(H,17,18)",JRTUBSRGQBERQQ-UHFFFAOYSA-N,C14H18O7S2,362.0494,-,-,Compound_4265,Spectra_4265
4266,NULL,CAS_RN: NULL,N1-(2-Chloro-4-nitrophenyl)-4-chlorobenzene-1-sulfonamide,c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1Cl)N(=O)=O,"InChI=1S/C12H8Cl2N2O4S/c13-8-1-4-10(5-2-8)21(19,20)15-12-6-3-9(16(17)18)7-11(12)14/h1-7,15H",SIOAHXULQUZTFV-UHFFFAOYSA-N,C12H8Cl2N2O4S,345.9582,-,-,Compound_4266,Spectra_4266
4267,NULL,CAS_RN: NULL,"1-{2-[4-(Diethylamino)phenyl]hydrazono}-1,2-dihydronaphthalen-2-one",CCN(CC)C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32,"InChI=1S/C20H21N3O/c1-3-23(4-2)17-12-10-16(11-13-17)21-22-20-18-8-6-5-7-15(18)9-14-19(20)24/h5-14,21H,3-4H2,1-2H3/b22-20-",XRTFOOCIJLGYGH-XDOYNYLZSA-N,C20H21N3O,319.1685,DTXSID60369463,DTXSID60369463,Compound_4267,Spectra_4267
4268,NULL,CAS_RN: NULL,"N1-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-2-cyclopentyl-2-phenylacetamide",CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)C(C4CCCC4)C5=CC=CC=C5,"InChI=1S/C27H26N2OS/c1-18-11-16-23-24(17-18)31-27(29-23)21-12-14-22(15-13-21)28-26(30)25(20-9-5-6-10-20)19-7-3-2-4-8-19/h2-4,7-8,11-17,20,25H,5-6,9-10H2,1H3,(H,28,30)",VACDVTDJXJHBRM-UHFFFAOYSA-N,C27H26N2OS,426.1766,-,-,Compound_4268,Spectra_4268
4269,NULL,CAS_RN: NULL,"Diethyl 1-(2-phenyl-2H-chromen-4-yl)hydrazine-1,2-dicarboxylate",CCOC(=O)NN(C1=CC(OC2=CC=CC=C21)C3=CC=CC=C3)C(=O)OCC,"InChI=1S/C21H22N2O5/c1-3-26-20(24)22-23(21(25)27-4-2)17-14-19(15-10-6-5-7-11-15)28-18-13-9-8-12-16(17)18/h5-14,19H,3-4H2,1-2H3,(H,22,24)",FCSARWQPEIMTBP-UHFFFAOYSA-N,C21H22N2O5,382.1529,-,-,Compound_4269,Spectra_4269
4270,NULL,CAS_RN: NULL,Diethyl 2-{[2-(4-methoxybenzoyl)hydrazino]methylidene}malonate,CCOC(=O)C(=CNNC(=O)C1=CC=C(C=C1)OC)C(=O)OCC,"InChI=1S/C16H20N2O6/c1-4-23-15(20)13(16(21)24-5-2)10-17-18-14(19)11-6-8-12(22-3)9-7-11/h6-10,17H,4-5H2,1-3H3,(H,18,19)",QJSIMKAACUCJKF-UHFFFAOYSA-N,C16H20N2O6,336.1321,-,-,Compound_4270,Spectra_4270
4271,NULL,CAS_RN: NULL,N2-(4-Methoxybenzylidene)-1H-benzo[d]imidazol-2-amine,COC1=CC=C(C=C1)C=NC2=NC3=CC=CC=C3N2,"InChI=1S/C15H13N3O/c1-19-12-8-6-11(7-9-12)10-16-15-17-13-4-2-3-5-14(13)18-15/h2-10H,1H3,(H,17,18)/b16-10+",DDNITXQZCRTCOD-MHWRWJLKSA-N,C15H13N3O,251.1059,-,-,Compound_4271,Spectra_4271
4272,NULL,CAS_RN: NULL,"N'1-(1,3-Thiazol-2-ylmethylidene)-4-methylbenzene-1-sulfonohydrazide",CC1=CC=C(C=C1)S(=O)(=O)NN=CC2=NC=CS2,"InChI=1S/C11H11N3O2S2/c1-9-2-4-10(5-3-9)18(15,16)14-13-8-11-12-6-7-17-11/h2-8,14H,1H3/b13-8+",IVSUKUDJFRFLMZ-MDWZMJQESA-N,C11H11N3O2S2,281.0293,-,-,Compound_4272,Spectra_4272
4273,NULL,CAS_RN: NULL,"4-(2-{4-[3,5-Bis(trifluoromethyl)phenyl]-5-mercapto-4H-1,2,4-triazol-3-yl}ethyl)phenol",C1=CC(=CC=C1CCC2=NNC(=S)N2C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)O,"InChI=1S/C18H13F6N3OS/c19-17(20,21)11-7-12(18(22,23)24)9-13(8-11)27-15(25-26-16(27)29)6-3-10-1-4-14(28)5-2-10/h1-2,4-5,7-9,28H,3,6H2,(H,26,29)",QEXDNHQSIWTMNH-UHFFFAOYSA-N,C18H13F6N3OS,433.0684,-,-,Compound_4273,Spectra_4273
4274,NULL,CAS_RN: NULL,"2-(3,4-Dimethoxyphenyl)-N-(2-piperidinophenyl)acetamide",COC1=C(C=C(C=C1)CC(=O)NC2=CC=CC=C2N3CCCCC3)OC,"InChI=1S/C21H26N2O3/c1-25-19-11-10-16(14-20(19)26-2)15-21(24)22-17-8-4-5-9-18(17)23-12-6-3-7-13-23/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,22,24)",XJNQWJQBWFLYGJ-UHFFFAOYSA-N,C21H26N2O3,354.1943,-,-,Compound_4274,Spectra_4274
4275,NULL,CAS_RN: NULL,N1-(4-Fluoro-5-morpholino-2-nitrophenyl)acetamide,CC(=Nc1cc(c(cc1N(=O)=O)F)N1CCOCC1)O,"InChI=1S/C12H14FN3O4/c1-8(17)14-10-7-11(15-2-4-20-5-3-15)9(13)6-12(10)16(18)19/h6-7H,2-5H2,1H3,(H,14,17)",SAVUYXNZIAAXGX-UHFFFAOYSA-N,C12H14FN3O4,283.0968,-,-,Compound_4275,Spectra_4275
4276,NULL,CAS_RN: NULL,1-(3-{[(4-Hydroxypyrimidin-2-yl)thio]methyl}-4-methoxyphenyl)ethan-1-one,CC(=O)C1=CC(=C(C=C1)OC)CSC2=NC=CC(=O)N2,"InChI=1S/C14H14N2O3S/c1-9(17)10-3-4-12(19-2)11(7-10)8-20-14-15-6-5-13(18)16-14/h3-7H,8H2,1-2H3,(H,15,16,18)",JQXANOKQUQWMJE-UHFFFAOYSA-N,C14H14N2O3S,290.0725,-,-,Compound_4276,Spectra_4276
4277,NULL,CAS_RN: NULL,"5-Acetyl-1-benzyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one",CC(=O)N1CCC(=O)N(C2=CC=CC=C21)CC3=CC=CC=C3,"InChI=1S/C18H18N2O2/c1-14(21)19-12-11-18(22)20(13-15-7-3-2-4-8-15)17-10-6-5-9-16(17)19/h2-10H,11-13H2,1H3",DSNNWAXKLWHJRH-UHFFFAOYSA-N,C18H18N2O2,294.1368,-,-,Compound_4277,Spectra_4277
4278,NULL,CAS_RN: NULL,"3-(tert-Butyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methyl-1H-pyrazole-5-carboxamide",CC(C)(C)C1=NN(C(=C1)C(=O)NCC2=CC3=C(C=C2)OCC3)C,"InChI=1S/C18H23N3O2/c1-18(2,3)16-10-14(21(4)20-16)17(22)19-11-12-5-6-15-13(9-12)7-8-23-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,22)",AFFFIVLEKNAGHG-UHFFFAOYSA-N,C18H23N3O2,313.1790,-,-,Compound_4278,Spectra_4278
4279,NULL,CAS_RN: NULL,4-(Hydroxymethyl)-2-methyl-5-({[5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl]thio}methyl)pyridin-3-ol,CC1=NC=C(C(=C1O)CO)CSC2=NC3=C(N2)C=C(C=C3)C(F)(F)F,"InChI=1S/C16H14F3N3O2S/c1-8-14(24)11(6-23)9(5-20-8)7-25-15-21-12-3-2-10(16(17,18)19)4-13(12)22-15/h2-5,23-24H,6-7H2,1H3,(H,21,22)",WLUKKTLBTKOTSG-UHFFFAOYSA-N,C16H14F3N3O2S,369.0759,-,-,Compound_4279,Spectra_4279
4280,NULL,CAS_RN: NULL,4-(Benzoyloxy)but-2-ynyl benzoate,C1=CC=C(C=C1)C(=O)OCC#CCOC(=O)C2=CC=CC=C2,"InChI=1S/C18H14O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2",QFMWXECDLWDFTN-UHFFFAOYSA-N,C18H14O4,294.0892,-,-,Compound_4280,Spectra_4280
4281,NULL,CAS_RN: NULL,"2,4-Bis(3,5-dichlorophenyl)-3,5-diimino-1,2,4-thiadiazole",C1=C(C=C(C=C1Cl)Cl)N2C(=N)N(SC2=N)C3=CC(=CC(=C3)Cl)Cl,"InChI=1S/C14H8Cl4N4S/c15-7-1-8(16)4-11(3-7)21-13(19)22(23-14(21)20)12-5-9(17)2-10(18)6-12/h1-6,19-20H",BLEFMKYWHUOETH-UHFFFAOYSA-N,C14H8Cl4N4S,403.9224,-,-,Compound_4281,Spectra_4281
4282,NULL,CAS_RN: NULL,N1-(3-Piperidinopropyl)-2-[(4-nitrobenzoyl)amino]benzamide,C1CCN(CC1)CCCN=C(c1ccccc1NC(=O)c1ccc(cc1)N(=O)=O)O,"InChI=1S/C22H26N4O4/c27-21(17-9-11-18(12-10-17)26(29)30)24-20-8-3-2-7-19(20)22(28)23-13-6-16-25-14-4-1-5-15-25/h2-3,7-12H,1,4-6,13-16H2,(H,23,28)(H,24,27)",NMYPVSNHRMVHNI-UHFFFAOYSA-N,C22H26N4O4,410.1954,-,-,Compound_4282,Spectra_4282
4283,NULL,CAS_RN: NULL,"N-(2,4-Difluorophenyl)-N'-[3-(1H-imidazol-1-yl)propyl]thiourea",C1=CC(=C(C=C1F)F)NC(=S)NCCCN2C=CN=C2,"InChI=1S/C13H14F2N4S/c14-10-2-3-12(11(15)8-10)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)",KRSBPLFMLHNMPU-UHFFFAOYSA-N,C13H14F2N4S,296.0907,-,-,Compound_4283,Spectra_4283
4284,NULL,CAS_RN: NULL,"Ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-1,2,5,6,7,8-hexahydroquinolin-1-yl]acetate",CCOC(=O)CN1C2=C(C(=O)CCC2)C(=CC1=O)C(F)(F)F,"InChI=1S/C14H14F3NO4/c1-2-22-12(21)7-18-9-4-3-5-10(19)13(9)8(6-11(18)20)14(15,16)17/h6H,2-5,7H2,1H3",BQZMAAMKYSGSGZ-UHFFFAOYSA-N,C14H14F3NO4,317.0875,-,-,Compound_4284,Spectra_4284
4285,NULL,CAS_RN: NULL,2-(tert-Butylsulfonyl)-3-(3-methylbenzo[b]thiophen-2-yl)acrylonitrile,CC1=C(SC2=CC=CC=C12)C=C(C#N)S(=O)(=O)C(C)(C)C,"InChI=1S/C16H17NO2S2/c1-11-13-7-5-6-8-14(13)20-15(11)9-12(10-17)21(18,19)16(2,3)4/h5-9H,1-4H3/b12-9+",BIZAFLRWZNGHQO-FMIVXFBMSA-N,C16H17NO2S2,319.0701,-,-,Compound_4285,Spectra_4285
4286,NULL,CAS_RN: NULL,5-(Trifluoromethyl)-2-pyridyl 3-(2-thienyl)-2-(3-thienyl)prop-2-enethioate,C1=CSC(=C1)C=C(C2=CSC=C2)C(=O)SC3=NC=C(C=C3)C(F)(F)F,"InChI=1S/C17H10F3NOS3/c18-17(19,20)12-3-4-15(21-9-12)25-16(22)14(11-5-7-23-10-11)8-13-2-1-6-24-13/h1-10H",IAGOCNALKPNOAF-UHFFFAOYSA-N,C17H10F3NOS3,396.9877,-,-,Compound_4286,Spectra_4286
4287,NULL,CAS_RN: NULL,"4-Methoxyphenyl N-[2-(3-thienylmethyl)-1,3-thiazol-4-yl]carbamate",COC1=CC=C(C=C1)OC(=O)NC2=CSC(=N2)CC3=CSC=C3,"InChI=1S/C16H14N2O3S2/c1-20-12-2-4-13(5-3-12)21-16(19)18-14-10-23-15(17-14)8-11-6-7-22-9-11/h2-7,9-10H,8H2,1H3,(H,18,19)",OGQIQBGOLUVUQJ-UHFFFAOYSA-N,C16H14N2O3S2,346.0446,-,-,Compound_4287,Spectra_4287
4288,NULL,CAS_RN: NULL,"1,2,3-Trimethoxy-5-{[({[2-(trifluoromethoxy)phenyl]methylene}amino)oxy]carbonyl}benzene",COC1=CC(=CC(=C1OC)OC)C(=O)ON=CC2=CC=CC=C2OC(F)(F)F,"InChI=1S/C18H16F3NO6/c1-24-14-8-12(9-15(25-2)16(14)26-3)17(23)28-22-10-11-6-4-5-7-13(11)27-18(19,20)21/h4-10H,1-3H3/b22-10+",JHONBVHFQGSPBN-LSHDLFTRSA-N,C18H16F3NO6,399.0930,DTXSID70367950,DTXSID70367950,Compound_4288,Spectra_4288
4289,NULL,CAS_RN: NULL,Ethyl 5-ethyl-2-({[2-(trifluoromethyl)anilino]carbothioyl}amino)thiophene-3-carboxylate,CCC1=CC(=C(S1)NC(=S)NC2=CC=CC=C2C(F)(F)F)C(=O)OCC,"InChI=1S/C17H17F3N2O2S2/c1-3-10-9-11(15(23)24-4-2)14(26-10)22-16(25)21-13-8-6-5-7-12(13)17(18,19)20/h5-9H,3-4H2,1-2H3,(H2,21,22,25)",POVWPEVKWJGBLU-UHFFFAOYSA-N,C17H17F3N2O2S2,402.0684,DTXSID60372679,DTXSID60372679,Compound_4289,Spectra_4289
4290,NULL,CAS_RN: NULL,N1-(2-Methoxyphenyl)-2-({2-[(2-methoxyanilino)carbothioyl]hydrazino}carbonyl)hydrazine-1-carbothioamide,COC1=CC=CC=C1NC(=S)NNC(=O)NNC(=S)NC2=CC=CC=C2OC,"InChI=1S/C17H20N6O3S2/c1-25-13-9-5-3-7-11(13)18-16(27)22-20-15(24)21-23-17(28)19-12-8-4-6-10-14(12)26-2/h3-10H,1-2H3,(H2,18,22,27)(H2,19,23,28)(H2,20,21,24)",HLGUJBSVELTFAV-UHFFFAOYSA-N,C17H20N6O3S2,420.1038,-,-,Compound_4290,Spectra_4290
4291,NULL,CAS_RN: NULL,"N1-Cyclopropylmethyl-2-{[(4-chloro-2,5-dimethylphenyl)sulfonyl]amino}benzamide",CC1=CC(=C(C=C1Cl)C)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC3CC3,"InChI=1S/C19H21ClN2O3S/c1-12-10-18(13(2)9-16(12)20)26(24,25)22-17-6-4-3-5-15(17)19(23)21-11-14-7-8-14/h3-6,9-10,14,22H,7-8,11H2,1-2H3,(H,21,23)",GIZZQIGENRTOQM-UHFFFAOYSA-N,C19H21ClN2O3S,392.0961,-,-,Compound_4291,Spectra_4291
4292,NULL,CAS_RN: NULL,N1-[4-(Piperidinosulfonyl)phenyl]-2-(4-ethoxybenzylidene)hydrazine-1-carbothioamide,CCOC1=CC=C(C=C1)C=NNC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3,"InChI=1S/C21H26N4O3S2/c1-2-28-19-10-6-17(7-11-19)16-22-24-21(29)23-18-8-12-20(13-9-18)30(26,27)25-14-4-3-5-15-25/h6-13,16H,2-5,14-15H2,1H3,(H2,23,24,29)/b22-16+",MTRSGYUZROLNKF-CJLVFECKSA-N,C21H26N4O3S2,446.1446,-,-,Compound_4292,Spectra_4292
4293,NULL,CAS_RN: NULL,N-{[5-(2-Thienyl)-2-thienyl]carbonyl}-N'-(3-pyridyl)urea,C1=CC(=CN=C1)NC(=O)NC(=O)C2=CC=C(S2)C3=CC=CS3,"InChI=1S/C15H11N3O2S2/c19-14(18-15(20)17-10-3-1-7-16-9-10)13-6-5-12(22-13)11-4-2-8-21-11/h1-9H,(H2,17,18,19,20)",FEMXMWRVJUXTDV-UHFFFAOYSA-N,C15H11N3O2S2,329.0293,-,-,Compound_4293,Spectra_4293
4294,26372532,CAS_RN: 26372-53-2,2-(Acetylamino)-3-pyridyl acetate,CC(=O)NC1=C(C=CC=N1)OC(=O)C,"InChI=1S/C9H10N2O3/c1-6(12)11-9-8(14-7(2)13)4-3-5-10-9/h3-5H,1-2H3,(H,10,11,12)",IDZIZSUOFZCQBI-UHFFFAOYSA-N,C9H10N2O3,194.0691,-,-,Compound_4294,Spectra_4294
4295,NULL,CAS_RN: NULL,"N1-{5-[(Cyanomethyl)thio]-1,3,4-thiadiazol-2-yl}acetamide",CC(=O)NC1=NN=C(S1)SCC#N,"InChI=1S/C6H6N4OS2/c1-4(11)8-5-9-10-6(13-5)12-3-2-7/h3H2,1H3,(H,8,9,11)",OSGVBEVJCNQOAU-UHFFFAOYSA-N,C6H6N4OS2,213.9983,-,-,Compound_4295,Spectra_4295
4296,NULL,CAS_RN: NULL,N-Benzoyl-5-(4-chlorophenyl)thiophene-2-carboxamide,C1=CC=C(C=C1)C(=O)NC(=O)C2=CC=C(S2)C3=CC=C(C=C3)Cl,"InChI=1S/C18H12ClNO2S/c19-14-8-6-12(7-9-14)15-10-11-16(23-15)18(22)20-17(21)13-4-2-1-3-5-13/h1-11H,(H,20,21,22)",PNTSRRFLKISDEA-UHFFFAOYSA-N,C18H12ClNO2S,341.0277,-,-,Compound_4296,Spectra_4296
4297,NULL,CAS_RN: NULL,"7-Phenyl-6-(trifluoromethyl)-4-{[3-(trifluoromethyl)phenyl]thio}thieno[3,2-d]pyrimidine",C1=CC=C(C=C1)C2=C(SC3=C2N=CN=C3SC4=CC=CC(=C4)C(F)(F)F)C(F)(F)F,"InChI=1S/C20H10F6N2S2/c21-19(22,23)12-7-4-8-13(9-12)29-18-16-15(27-10-28-18)14(11-5-2-1-3-6-11)17(30-16)20(24,25)26/h1-10H",MYKRJGHZAZSDIT-UHFFFAOYSA-N,C20H10F6N2S2,456.0190,-,-,Compound_4297,Spectra_4297
4298,NULL,CAS_RN: NULL,7-Nitro-N-phenethyl-1H-indole-2-carboxamide,c1ccc(cc1)CCNC(=O)c1cc2cccc(c2[nH]1)N(=O)=O,"InChI=1S/C17H15N3O3/c21-17(18-10-9-12-5-2-1-3-6-12)14-11-13-7-4-8-15(20(22)23)16(13)19-14/h1-8,11,19H,9-10H2,(H,18,21)",VXDJRTJBOJFUOC-UHFFFAOYSA-N,C17H15N3O3,309.1113,-,-,Compound_4298,Spectra_4298
4299,NULL,CAS_RN: NULL,"8-Chloro-4-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(trifluoromethyl)quinoline",C1CN(CC2=CC=CC=C21)C3=CC(=NC4=C3C=CC=C4Cl)C(F)(F)F,"InChI=1S/C19H14ClF3N2/c20-15-7-3-6-14-16(10-17(19(21,22)23)24-18(14)15)25-9-8-12-4-1-2-5-13(12)11-25/h1-7,10H,8-9,11H2",HQMIVWPMXKBLDZ-UHFFFAOYSA-N,C19H14ClF3N2,362.0798,-,-,Compound_4299,Spectra_4299
4300,NULL,CAS_RN: NULL,2-{4-[2-(Trifluoromethyl)quinolin-4-yl]piperazino}ethan-1-ol,C1CN(CCN1CCO)C2=CC(=NC3=CC=CC=C32)C(F)(F)F,"InChI=1S/C16H18F3N3O/c17-16(18,19)15-11-14(12-3-1-2-4-13(12)20-15)22-7-5-21(6-8-22)9-10-23/h1-4,11,23H,5-10H2",FEZXFBBKVKXGCH-UHFFFAOYSA-N,C16H18F3N3O,325.1402,-,-,Compound_4300,Spectra_4300
4301,NULL,CAS_RN: NULL,"Methyl 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoate",COC(=O)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=N2,"InChI=1S/C15H13N3O2/c1-20-15(19)12-8-6-11(7-9-12)10-18-14-5-3-2-4-13(14)16-17-18/h2-9H,10H2,1H3",HSLJIOGNIIZZOF-UHFFFAOYSA-N,C15H13N3O2,267.1008,DTXSID70341119,DTXSID70341119,Compound_4301,Spectra_4301
4302,NULL,CAS_RN: NULL,5-(Methylthio)thiophene-2-carboxamide,CSC1=CC=C(S1)C(=O)N,"InChI=1S/C6H7NOS2/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H2,7,8)",WJLPSVYJZOPSNY-UHFFFAOYSA-N,C6H7NOS2,172.9969,-,-,Compound_4302,Spectra_4302
4303,NULL,CAS_RN: NULL,"N4-(1,3-Benzodioxol-5-yl)-3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide",CC1=C(C(=NN1C2=CC=CC=C2)C)C(=O)NC3=CC4=C(C=C3)OCO4,"InChI=1S/C19H17N3O3/c1-12-18(13(2)22(21-12)15-6-4-3-5-7-15)19(23)20-14-8-9-16-17(10-14)25-11-24-16/h3-10H,11H2,1-2H3,(H,20,23)",DFAVBCKCIZSXRT-UHFFFAOYSA-N,C19H17N3O3,335.1270,-,-,Compound_4303,Spectra_4303
4304,NULL,CAS_RN: NULL,N-{6-[(4-Methylphenyl)thio]-3-pyridyl}-N'-[4-(trifluoromethoxy)phenyl]urea,CC1=CC=C(C=C1)SC2=NC=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F,"InChI=1S/C20H16F3N3O2S/c1-13-2-9-17(10-3-13)29-18-11-6-15(12-24-18)26-19(27)25-14-4-7-16(8-5-14)28-20(21,22)23/h2-12H,1H3,(H2,25,26,27)",OOOKYCQMTWMZQY-UHFFFAOYSA-N,C20H16F3N3O2S,419.0915,-,-,Compound_4304,Spectra_4304
4305,NULL,CAS_RN: NULL,"N4-(2,1,3-Benzoxadiazol-5-yl)morpholine-4-carboxamide",C1COCCN1C(=O)NC2=CC3=NON=C3C=C2,"InChI=1S/C11H12N4O3/c16-11(15-3-5-17-6-4-15)12-8-1-2-9-10(7-8)14-18-13-9/h1-2,7H,3-6H2,(H,12,16)",IWBRBVTYBSYUFS-UHFFFAOYSA-N,C11H12N4O3,248.0909,-,-,Compound_4305,Spectra_4305
4306,NULL,CAS_RN: NULL,N-[4-(Isopropylsulfonyl)-5-(methylthio)-3-thienyl]-N'-[4-(trifluoromethoxy)phenyl]urea,CC(C)S(=O)(=O)C1=C(SC=C1NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)SC,"InChI=1S/C16H17F3N2O4S3/c1-9(2)28(23,24)13-12(8-27-14(13)26-3)21-15(22)20-10-4-6-11(7-5-10)25-16(17,18)19/h4-9H,1-3H3,(H2,20,21,22)",POKSGUJPLPUPRW-UHFFFAOYSA-N,C16H17F3N2O4S3,454.0303,-,-,Compound_4306,Spectra_4306
4307,NULL,CAS_RN: NULL,"3-[(2,4-Dichlorobenzyl)sulfonyl]-1,5-dimethyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyridazin-4-one",CN1C2=C(C(=N1)S(=O)(=O)CC3=C(C=C(C=C3)Cl)Cl)C(=O)N(N=C2)C,"InChI=1S/C14H12Cl2N4O3S/c1-19-11-6-17-20(2)14(21)12(11)13(18-19)24(22,23)7-8-3-4-9(15)5-10(8)16/h3-6H,7H2,1-2H3",PSOSKLKCNQYNJT-UHFFFAOYSA-N,C14H12Cl2N4O3S,386.0007,-,-,Compound_4307,Spectra_4307
4308,NULL,CAS_RN: NULL,"N1-[2-(2,2,2-Trifluoroethoxy)-5-(trifluoromethyl)phenyl]-2-(2-thienyl)acetamide",C1=CSC(=C1)CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)OCC(F)(F)F,"InChI=1S/C15H11F6NO2S/c16-14(17,18)8-24-12-4-3-9(15(19,20)21)6-11(12)22-13(23)7-10-2-1-5-25-10/h1-6H,7-8H2,(H,22,23)",TYONYSVUAPIUAM-UHFFFAOYSA-N,C15H11F6NO2S,383.0415,-,-,Compound_4308,Spectra_4308
4309,NULL,CAS_RN: NULL,"Ethyl 4,4,4-trifluoro-3-oxo-2-(1-thien-3-yl-1-thioureidomethyl)butyrate",CCOC(=O)C(C(C1=CSC=C1)NC(=S)N)C(=O)C(F)(F)F,"InChI=1S/C12H13F3N2O3S2/c1-2-20-10(19)7(9(18)12(13,14)15)8(17-11(16)21)6-3-4-22-5-6/h3-5,7-8H,2H2,1H3,(H3,16,17,21)",KJHDTGFPBYGSCW-UHFFFAOYSA-N,C12H13F3N2O3S2,354.0320,-,-,Compound_4309,Spectra_4309
4310,136145078,CAS_RN: 136145-07-8,"3-(4-Chlorophenyl)-1-propyl-3,7-dihydro-1H-purine-2,6-dione",CCCN1C(=O)C2=C(N=CN2)N(C1=O)C3=CC=C(C=C3)Cl,"InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17)",GVTLDPJNRVMCAL-UHFFFAOYSA-N,C14H13ClN4O2,304.0727,-,-,Compound_4310,Spectra_4310
4311,NULL,CAS_RN: NULL,3-(4-Phenylpiperazino)-2-(2-pyridylsulfonyl)acrylonitrile,C1CN(CCN1C=C(C#N)S(=O)(=O)C2=CC=CC=N2)C3=CC=CC=C3,"InChI=1S/C18H18N4O2S/c19-14-17(25(23,24)18-8-4-5-9-20-18)15-21-10-12-22(13-11-21)16-6-2-1-3-7-16/h1-9,15H,10-13H2/b17-15+",AIROITBLLQWHNV-BMRADRMJSA-N,C18H18N4O2S,354.1150,-,-,Compound_4311,Spectra_4311
4312,4994881,CAS_RN: 4994-88-1,"5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-amine",C1CCC2=C(C1)C3=C(N=CN=C3S2)N,"InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)",QXPQVUQBEBHHQP-UHFFFAOYSA-N,C10H11N3S,205.0674,-,-,Compound_4312,Spectra_4312
4313,175203777,CAS_RN: 175203-77-7,"2-(3-Pyrazin-2-yl-1,2,4-oxadiazol-5-yl)ethanohydrazide",C1=CN=C(C=N1)C2=NOC(=N2)CC(=O)NN,"InChI=1S/C8H8N6O2/c9-13-6(15)3-7-12-8(14-16-7)5-4-10-1-2-11-5/h1-2,4H,3,9H2,(H,13,15)",OBZQEORKTFGMFT-UHFFFAOYSA-N,C8H8N6O2,220.0709,-,-,Compound_4313,Spectra_4313
4314,53623373,CAS_RN: 53623-37-3,4-(4-Ethoxyphenyl)-4-oxobutanoic acid,CCOC1=CC=C(C=C1)C(=O)CCC(=O)O,"InChI=1S/C12H14O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)",HXMFVOXVXQBEEJ-UHFFFAOYSA-N,C12H14O4,222.0892,-,-,Compound_4314,Spectra_4314
4315,406476311,CAS_RN: 406476-31-1,1-[5-(Trifluoromethyl)-2-pyridyl]piperidine-4-carboxylic acid,C1CN(CCC1C(=O)O)C2=NC=C(C=C2)C(F)(F)F,"InChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-2-10(16-7-9)17-5-3-8(4-6-17)11(18)19/h1-2,7-8H,3-6H2,(H,18,19)",KNDSIDUPVUCATQ-UHFFFAOYSA-N,C12H13F3N2O2,274.0929,DTXSID70147431,DTXSID70147431,Compound_4315,Spectra_4315
4316,NULL,CAS_RN: NULL,"N1-[3,5-Bis(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)benzylidene]hydrazine-1-carboxamide",C1=CC(=CC=C1C=NNC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(F)(F)F,"InChI=1S/C17H10F9N3O/c18-15(19,20)10-3-1-9(2-4-10)8-27-29-14(30)28-13-6-11(16(21,22)23)5-12(7-13)17(24,25)26/h1-8H,(H2,28,29,30)/b27-8+",YUPIQBUHCKENOA-FLUNURKVSA-N,C17H10F9N3O,443.0680,-,-,Compound_4316,Spectra_4316
4317,NULL,CAS_RN: NULL,"Ethyl 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-4-carboxylate",CCOC(=O)C1=CSC(=N1)C2COC3=CC=CC=C3O2,"InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3",BSHNUKBUTVBBHI-UHFFFAOYSA-N,C14H13NO4S,291.0565,-,-,Compound_4317,Spectra_4317
4318,NULL,CAS_RN: NULL,"N-Allyl-N'-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}thiourea",C=CCNC(=S)NC1=CC=C(C=C1)OC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F,"InChI=1S/C18H14F6N2OS/c1-2-7-25-16(28)26-13-3-5-14(6-4-13)27-15-9-11(17(19,20)21)8-12(10-15)18(22,23)24/h2-6,8-10H,1,7H2,(H2,25,26,28)",FMBGFTVRZRFLPJ-UHFFFAOYSA-N,C18H14F6N2OS,420.0731,-,-,Compound_4318,Spectra_4318
4319,NULL,CAS_RN: NULL,"N1-Benzyl-2-[1-(4-bromophenyl)-1H-1,2,3,4-tetraazol-5-yl]eth-1-en-1-amine",C1=CC=C(C=C1)CNC=CC2=NN=NN2C3=CC=C(C=C3)Br,"InChI=1S/C16H14BrN5/c17-14-6-8-15(9-7-14)22-16(19-20-21-22)10-11-18-12-13-4-2-1-3-5-13/h1-11,18H,12H2/b11-10+",PBVHEJMNFVRXHX-ZHACJKMWSA-N,C16H14BrN5,355.0433,-,-,Compound_4319,Spectra_4319
4320,NULL,CAS_RN: NULL,"N-Hydroxy-2,1,3-benzoxadiazole-5-carboximidamide",c1cc2c(cc1/C(=N/O)/N)non2,"InChI=1S/C7H6N4O2/c8-7(9-12)4-1-2-5-6(3-4)11-13-10-5/h1-3,12H,(H2,8,9)",OJACFSFQINRGNT-UHFFFAOYSA-N,C7H6N4O2,178.0491,-,-,Compound_4320,Spectra_4320
4321,NULL,CAS_RN: NULL,Methyl [4-(acetylamino)anilino]methanedithioate,CC(=O)NC1=CC=C(C=C1)NC(=S)SC,"InChI=1S/C10H12N2OS2/c1-7(13)11-8-3-5-9(6-4-8)12-10(14)15-2/h3-6H,1-2H3,(H,11,13)(H,12,14)",YUOPOWBFBCYNOR-UHFFFAOYSA-N,C10H12N2OS2,240.0391,-,-,Compound_4321,Spectra_4321
4322,NULL,CAS_RN: NULL,"3,5-Dichlorobenzaldehyde N-(5-nitropyridin-2-yl)hydrazone",c1cc(ncc1N(=O)=O)N/N=C/c1cc(cc(c1)Cl)Cl,"InChI=1S/C12H8Cl2N4O2/c13-9-3-8(4-10(14)5-9)6-16-17-12-2-1-11(7-15-12)18(19)20/h1-7H,(H,15,17)/b16-6+",QAXDKXHPEDBRBB-OMCISZLKSA-N,C12H8Cl2N4O2,310.0024,-,-,Compound_4322,Spectra_4322
4323,NULL,CAS_RN: NULL,"4-(4-Chlorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide",CC1=NN(C2=NC=C(C(=C12)OC3=CC=C(C=C3)Cl)C(=O)N)C,"InChI=1S/C15H13ClN4O2/c1-8-12-13(22-10-5-3-9(16)4-6-10)11(14(17)21)7-18-15(12)20(2)19-8/h3-7H,1-2H3,(H2,17,21)",SJZZXLIAMAIGRA-UHFFFAOYSA-N,C15H13ClN4O2,316.0727,-,-,Compound_4323,Spectra_4323
4324,NULL,CAS_RN: NULL,N-(6-{4-[5-(Trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)methanesulfonamide,CS(=O)(=O)NC1=CN=C(C=C1)N2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F,"InChI=1S/C16H18F3N5O2S/c1-27(25,26)22-13-3-5-15(21-11-13)24-8-6-23(7-9-24)14-4-2-12(10-20-14)16(17,18)19/h2-5,10-11,22H,6-9H2,1H3",DSAWRRROKBCABA-UHFFFAOYSA-N,C16H18F3N5O2S,401.1133,-,-,Compound_4324,Spectra_4324
4325,NULL,CAS_RN: NULL,"Ethyl 2-({[4-(isopropylsulfonyl)-5-(methylthio)-2-thienyl]carbonyl}amino)-4,5-dimethylthiophene-3-carboxylate",CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C2=CC(=C(S2)SC)S(=O)(=O)C(C)C,"InChI=1S/C18H23NO5S4/c1-7-24-17(21)14-10(4)11(5)26-16(14)19-15(20)12-8-13(18(25-6)27-12)28(22,23)9(2)3/h8-9H,7H2,1-6H3,(H,19,20)",IBQMALNJMURWSV-UHFFFAOYSA-N,C18H23NO5S4,461.0459,-,-,Compound_4325,Spectra_4325
4326,NULL,CAS_RN: NULL,2-(Acetylamino)-4-phenylbutanoic acid,CC(=O)NC(CCC1=CC=CC=C1)C(=O)O,"InChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)",CNQZAOFOKXXEOB-UHFFFAOYSA-N,C12H15NO3,221.1052,-,-,Compound_4326,Spectra_4326
4327,NULL,CAS_RN: NULL,4-Chloro-N-{2-[(4-chlorobenzyl)thio]ethyl}benzamide,C1=CC(=CC=C1CSCCNC(=O)C2=CC=C(C=C2)Cl)Cl,"InChI=1S/C16H15Cl2NOS/c17-14-5-1-12(2-6-14)11-21-10-9-19-16(20)13-3-7-15(18)8-4-13/h1-8H,9-11H2,(H,19,20)",CURIYHGUJUPDSQ-UHFFFAOYSA-N,C16H15Cl2NOS,339.0251,-,-,Compound_4327,Spectra_4327
4328,NULL,CAS_RN: NULL,"N-2-(4-{[(2,6-Dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)-2-furamide",COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CO3)OC,"InChI=1S/C17H16N4O6S/c1-25-15-10-14(19-17(20-15)26-2)21-28(23,24)12-7-5-11(6-8-12)18-16(22)13-4-3-9-27-13/h3-10H,1-2H3,(H,18,22)(H,19,20,21)",DQOZFKWKEFZPOO-UHFFFAOYSA-N,C17H16N4O6S,404.0791,-,-,Compound_4328,Spectra_4328
4329,3622353,CAS_RN: 3622-35-3,"1,3-Benzothiazole-6-carboxylic acid",C1=CC2=C(C=C1C(=O)O)SC=N2,"InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)",DMPZJACLHDWUFS-UHFFFAOYSA-N,C8H5NO2S,179.0041,-,-,Compound_4329,Spectra_4329
4330,NULL,CAS_RN: NULL,"2-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-(3-nitrophenyl)-1,3-thiazole",Cc1c(c(C)n(Cc2nc(cs2)c2cccc(c2)N(=O)=O)n1)Br,"InChI=1S/C15H13BrN4O2S/c1-9-15(16)10(2)19(18-9)7-14-17-13(8-23-14)11-4-3-5-12(6-11)20(21)22/h3-6,8H,7H2,1-2H3",BDLSZVUMZCCCHF-UHFFFAOYSA-N,C15H13BrN4O2S,391.9943,-,-,Compound_4330,Spectra_4330
4331,NULL,CAS_RN: NULL,"4-(tert-Butyl)-N-{4-[3,5-bis(tert-butyl)-1H-pyrazol-1-yl]phenyl}benzamide",CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(C)(C)C)C(C)(C)C,"InChI=1S/C28H37N3O/c1-26(2,3)20-12-10-19(11-13-20)25(32)29-21-14-16-22(17-15-21)31-24(28(7,8)9)18-23(30-31)27(4,5)6/h10-18H,1-9H3,(H,29,32)",QWMVCBXXMZTKPJ-UHFFFAOYSA-N,C28H37N3O,431.2937,-,-,Compound_4331,Spectra_4331
4332,18591703,CAS_RN: 18591-70-3,"6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol",Cc1cc(c2nncn2n1)O,"InChI=1S/C6H6N4O/c1-4-2-5(11)6-8-7-3-10(6)9-4/h2-3,11H,1H3",PQKCWHQSKRXSPN-UHFFFAOYSA-N,C6H6N4O,150.0542,DTXSID20384152,DTXSID20384152,Compound_4332,Spectra_4332
4333,NULL,CAS_RN: NULL,6-Phenoxynicotinic acid,C1=CC=C(C=C1)OC2=NC=C(C=C2)C(=O)O,"InChI=1S/C12H9NO3/c14-12(15)9-6-7-11(13-8-9)16-10-4-2-1-3-5-10/h1-8H,(H,14,15)",GFEUNYLQJDQNAN-UHFFFAOYSA-N,C12H9NO3,215.0582,-,-,Compound_4333,Spectra_4333
4334,NULL,CAS_RN: NULL,"N-(4-Methoxyphenyl)-2,5-dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxamide",CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)NC3=CC=C(C=C3)OC,"InChI=1S/C19H20N2O2S/c1-13-11-18(14(2)21(13)12-17-5-4-10-24-17)19(22)20-15-6-8-16(23-3)9-7-15/h4-11H,12H2,1-3H3,(H,20,22)",RQGVRIYROYVBIW-UHFFFAOYSA-N,C19H20N2O2S,340.1245,-,-,Compound_4334,Spectra_4334
4335,NULL,CAS_RN: NULL,2-(Methylthio)-5-[(2-thienylmethyl)sulfonyl]pyrimidin-4-amine,CSC1=NC=C(C(=N1)N)S(=O)(=O)CC2=CC=CS2,"InChI=1S/C10H11N3O2S3/c1-16-10-12-5-8(9(11)13-10)18(14,15)6-7-3-2-4-17-7/h2-5H,6H2,1H3,(H2,11,12,13)",LVUBKTOMUOOHJC-UHFFFAOYSA-N,C10H11N3O2S3,301.0013,-,-,Compound_4335,Spectra_4335
4336,NULL,CAS_RN: NULL,"Methyl 1,2,5-trimethyl-4-(morpholinosulfonyl)-1H-pyrrole-3-carboxylate",CC1=C(C(=C(N1C)C)S(=O)(=O)N2CCOCC2)C(=O)OC,"InChI=1S/C13H20N2O5S/c1-9-11(13(16)19-4)12(10(2)14(9)3)21(17,18)15-5-7-20-8-6-15/h5-8H2,1-4H3",LHKYKQFOTWOHSB-UHFFFAOYSA-N,C13H20N2O5S,316.1093,-,-,Compound_4336,Spectra_4336
4337,NULL,CAS_RN: NULL,"2-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazole",CC1=C(C(=NN1CC2=NN=C(O2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C)Br,"InChI=1S/C16H11BrF6N4O/c1-7-13(17)8(2)27(26-7)6-12-24-25-14(28-12)9-3-10(15(18,19)20)5-11(4-9)16(21,22)23/h3-5H,6H2,1-2H3",JFEKAJFPZMLDHW-UHFFFAOYSA-N,C16H11BrF6N4O,468.0020,-,-,Compound_4337,Spectra_4337
4338,NULL,CAS_RN: NULL,N-(3-Cyano-1H-indol-5-yl)-3-[4-(trifluoromethoxy)phenyl]acrylamide,C1=CC(=CC=C1C=CC(=O)NC2=CC3=C(C=C2)NC=C3C#N)OC(F)(F)F,"InChI=1S/C19H12F3N3O2/c20-19(21,22)27-15-5-1-12(2-6-15)3-8-18(26)25-14-4-7-17-16(9-14)13(10-23)11-24-17/h1-9,11,24H,(H,25,26)/b8-3+",URAFMJIWZCHAGC-FPYGCLRLSA-N,C19H12F3N3O2,371.0882,-,-,Compound_4338,Spectra_4338
4339,NULL,CAS_RN: NULL,"N5-(3-Chloro-4-fluorophenyl)-4-(isopropylthio)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide",CC1=NN(C2=NC=C(C(=C12)SC(C)C)C(=O)NC3=CC(=C(C=C3)F)Cl)C,"InChI=1S/C18H18ClFN4OS/c1-9(2)26-16-12(8-21-17-15(16)10(3)23-24(17)4)18(25)22-11-5-6-14(20)13(19)7-11/h5-9H,1-4H3,(H,22,25)",DYJZPAXIMXCISV-UHFFFAOYSA-N,C18H18ClFN4OS,392.0874,-,-,Compound_4339,Spectra_4339
4340,NULL,CAS_RN: NULL,Methyl 4-cyano-5-(tetrahydro-1H-pyrrol-1-yl)-3-(2-thienyl)thiophene-2-carboxylate,COC(=O)C1=C(C(=C(S1)N2CCCC2)C#N)C3=CC=CS3,"InChI=1S/C15H14N2O2S2/c1-19-15(18)13-12(11-5-4-8-20-11)10(9-16)14(21-13)17-6-2-3-7-17/h4-5,8H,2-3,6-7H2,1H3",NRXUDPASBDYPGU-UHFFFAOYSA-N,C15H14N2O2S2,318.0497,-,-,Compound_4340,Spectra_4340
4341,NULL,CAS_RN: NULL,"(5-{2-[(3-Chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl}-1H-pyrazol-1-yl)(cyclopropyl)methanone",CC1=C(SC(=N1)COC2=CC(=CC=C2)Cl)C3=CC=NN3C(=O)C4CC4,"InChI=1S/C18H16ClN3O2S/c1-11-17(15-7-8-20-22(15)18(23)12-5-6-12)25-16(21-11)10-24-14-4-2-3-13(19)9-14/h2-4,7-9,12H,5-6,10H2,1H3",JYRJBCXLRUNPOX-UHFFFAOYSA-N,C18H16ClN3O2S,373.0652,-,-,Compound_4341,Spectra_4341
4342,519056496,CAS_RN: 519056-49-6,"6-(tert-Butylsulfonyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine",CC1=NN2C(=C1)N=CC(=C2N)S(=O)(=O)C(C)(C)C,"InChI=1S/C11H16N4O2S/c1-7-5-9-13-6-8(10(12)15(9)14-7)18(16,17)11(2,3)4/h5-6H,12H2,1-4H3",ODVSVKPPVBSCJX-UHFFFAOYSA-N,C11H16N4O2S,268.0994,-,-,Compound_4342,Spectra_4342
4343,NULL,CAS_RN: NULL,"4-{2-[(2-Chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl}pyrimidin-2-amine",CC1=C(SC(=N1)COC2=CC=CC=C2Cl)C3=NC(=NC=C3)N,"InChI=1S/C15H13ClN4OS/c1-9-14(11-6-7-18-15(17)20-11)22-13(19-9)8-21-12-5-3-2-4-10(12)16/h2-7H,8H2,1H3,(H2,17,18,20)",SVUIYNKSDCANAY-UHFFFAOYSA-N,C15H13ClN4OS,332.0499,-,-,Compound_4343,Spectra_4343
4344,NULL,CAS_RN: NULL,N1-[2-({2-[(4-Chlorophenyl)sulfonyl]ethyl}thio)phenyl]-2-chlorobenzamide,C1=CC=C(C(=C1)C(=O)NC2=CC=CC=C2SCCS(=O)(=O)C3=CC=C(C=C3)Cl)Cl,"InChI=1S/C21H17Cl2NO3S2/c22-15-9-11-16(12-10-15)29(26,27)14-13-28-20-8-4-3-7-19(20)24-21(25)17-5-1-2-6-18(17)23/h1-12H,13-14H2,(H,24,25)",GITSYACYROTRSM-UHFFFAOYSA-N,C21H17Cl2NO3S2,465.0027,-,-,Compound_4344,Spectra_4344
4345,13610598,CAS_RN: 13610-59-8,"3-(2-Oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid",C1=CC=C2C(=C1)N(C(=O)O2)CCC(=O)O,"InChI=1S/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)",BMLRDVCKJXMASM-UHFFFAOYSA-N,C10H9NO4,207.0532,-,-,Compound_4345,Spectra_4345
4346,NULL,CAS_RN: NULL,"2-(Methylthio)-7-(2-thienyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine",CSC1=NC2=CC(=NN2C(=N1)N)C3=CC=CS3,"InChI=1S/C10H9N5S2/c1-16-10-12-8-5-6(7-3-2-4-17-7)14-15(8)9(11)13-10/h2-5H,1H3,(H2,11,12,13)",NGFYBHFJAUURFA-UHFFFAOYSA-N,C10H9N5S2,263.0299,-,-,Compound_4346,Spectra_4346
4347,NULL,CAS_RN: NULL,"2-(4-Pyridyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole",C1=CC(=CC=C1C2=NN=C(O2)C3=CC=NC=C3)OC(F)(F)F,"InChI=1S/C14H8F3N3O2/c15-14(16,17)22-11-3-1-9(2-4-11)12-19-20-13(21-12)10-5-7-18-8-6-10/h1-8H",FCNYJGLDJPQOTF-UHFFFAOYSA-N,C14H8F3N3O2,307.0569,-,-,Compound_4347,Spectra_4347
4348,NULL,CAS_RN: NULL,"2-Phenyl-4-(1H-pyrazol-5-yl)-1,3-thiazole",C1=CC=C(C=C1)C2=NC(=CS2)C3=CC=NN3,"InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-14-11(8-16-12)10-6-7-13-15-10/h1-8H,(H,13,15)",GGACODUBSVKDGG-UHFFFAOYSA-N,C12H9N3S,227.0517,DTXSID30159696,DTXSID30159696,Compound_4348,Spectra_4348
4349,NULL,CAS_RN: NULL,3-(Dimethylamino)-1-{3-[3-(trifluoromethyl)phenyl]-5-isoxazolyl}-2-propen-1-one,CN(C)C=CC(=O)C1=CC(=NO1)C2=CC(=CC=C2)C(F)(F)F,"InChI=1S/C15H13F3N2O2/c1-20(2)7-6-13(21)14-9-12(19-22-14)10-4-3-5-11(8-10)15(16,17)18/h3-9H,1-2H3/b7-6+",MVDWGLOOMGDYNK-VOTSOKGWSA-N,C15H13F3N2O2,310.0929,-,-,Compound_4349,Spectra_4349
4350,NULL,CAS_RN: NULL,"2-Chlorobenzaldehyde 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazone",C1=CC=C(C(=C1)C=NNC2=NC(=CS2)C(F)(F)F)Cl,"InChI=1S/C11H7ClF3N3S/c12-8-4-2-1-3-7(8)5-16-18-10-17-9(6-19-10)11(13,14)15/h1-6H,(H,17,18)/b16-5+",ZWXHVYWKWUTFSU-FZSIALSZSA-N,C11H7ClF3N3S,305.0001,DTXSID30293029,DTXSID30293029,Compound_4350,Spectra_4350
4351,NULL,CAS_RN: NULL,2-(9H-Fluoren-9-ylthio)-5-(trifluoromethyl)pyridine,C1=CC=C2C(=C1)C(C3=CC=CC=C32)SC4=NC=C(C=C4)C(F)(F)F,"InChI=1S/C19H12F3NS/c20-19(21,22)12-9-10-17(23-11-12)24-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-11,18H",WUDIVRMEBFPPAT-UHFFFAOYSA-N,C19H12F3NS,343.0643,DTXSID70381358,DTXSID70381358,Compound_4351,Spectra_4351
4352,NULL,CAS_RN: NULL,N'2-[3-(trifluoromethyl)benzoyl]-5-(trifluoromethyl)pyridine-2-carbohydrazonamide,C1=CC(=CC(=C1)C(F)(F)F)C(=O)NN=C(C2=NC=C(C=C2)C(F)(F)F)N,"InChI=1S/C15H10F6N4O/c16-14(17,18)9-3-1-2-8(6-9)13(26)25-24-12(22)11-5-4-10(7-23-11)15(19,20)21/h1-7H,(H2,22,24)(H,25,26)",JHWLMNOXQLTFAJ-UHFFFAOYSA-N,C15H10F6N4O,376.0759,DTXSID50352400,DTXSID50352400,Compound_4352,Spectra_4352
4353,NULL,CAS_RN: NULL,[({[2-(4-Methoxyphenoxy)ethyl]amino}carbonyl)amino](4-methylphenyl)dioxo-λ6-sulfane,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCOC2=CC=C(C=C2)OC,"InChI=1S/C17H20N2O5S/c1-13-3-9-16(10-4-13)25(21,22)19-17(20)18-11-12-24-15-7-5-14(23-2)6-8-15/h3-10H,11-12H2,1-2H3,(H2,18,19,20)",PUHIRNHJEOGYLS-UHFFFAOYSA-N,C17H20N2O5S,364.1093,DTXSID40380656,DTXSID40380656,Compound_4353,Spectra_4353
4354,NULL,CAS_RN: NULL,"Methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate",COC(=O)C1CCC2=CC=CC=C2N1,"InChI=1S/C11H13NO2/c1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10/h2-5,10,12H,6-7H2,1H3",ACEPYLDNGYGKDY-UHFFFAOYSA-N,C11H13NO2,191.0946,-,-,Compound_4354,Spectra_4354
4355,NULL,CAS_RN: NULL,"N'-(2-Furylcarbonyl)-2,5-bis(2,2,2-trifluoroethoxy)benzohydrazide",C1=COC(=C1)C(=O)NNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,"InChI=1S/C16H12F6N2O5/c17-15(18,19)7-28-9-3-4-11(29-8-16(20,21)22)10(6-9)13(25)23-24-14(26)12-2-1-5-27-12/h1-6H,7-8H2,(H,23,25)(H,24,26)",SASCHGGYFLSBCM-UHFFFAOYSA-N,C16H12F6N2O5,426.0650,DTXSID30381278,DTXSID30381278,Compound_4355,Spectra_4355
4356,175136933,CAS_RN: 175136-93-3,1-(2-Furylmethyl)-5-oxopyrrolidine-3-carboxylic acid,C1C(CN(C1=O)CC2=CC=CO2)C(=O)O,"InChI=1S/C10H11NO4/c12-9-4-7(10(13)14)5-11(9)6-8-2-1-3-15-8/h1-3,7H,4-6H2,(H,13,14)",NFWHHUCJMAPGHE-UHFFFAOYSA-N,C10H11NO4,209.0688,-,-,Compound_4356,Spectra_4356
4357,NULL,CAS_RN: NULL,"2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)acetamide",CN1C2CCC1CC(C2)NC(=O)CSC3=NN=C(S3)N,"InChI=1S/C12H19N5OS2/c1-17-8-2-3-9(17)5-7(4-8)14-10(18)6-19-12-16-15-11(13)20-12/h7-9H,2-6H2,1H3,(H2,13,15)(H,14,18)",UDRFOWJFGHTQTC-UHFFFAOYSA-N,C12H19N5OS2,313.1031,-,-,Compound_4357,Spectra_4357
4358,NULL,CAS_RN: NULL,N1-{4-[(4-Chlorophenyl)sulfonyl]-3-(methylthio)-1H-pyrazol-5-yl}-2-chlorobenzamide,CSC1=NNC(=C1S(=O)(=O)C2=CC=C(C=C2)Cl)NC(=O)C3=CC=CC=C3Cl,"InChI=1S/C17H13Cl2N3O3S2/c1-26-17-14(27(24,25)11-8-6-10(18)7-9-11)15(21-22-17)20-16(23)12-4-2-3-5-13(12)19/h2-9H,1H3,(H2,20,21,22,23)",NDXYFINSNFDXLJ-UHFFFAOYSA-N,C17H13Cl2N3O3S2,440.9775,-,-,Compound_4358,Spectra_4358
4359,NULL,CAS_RN: NULL,"N-Benzoyl-N'-(1H-1,2,4-triazol-3-yl)thiourea",C1=CC=C(C=C1)C(=O)NC(=S)NC2=NC=NN2,"InChI=1S/C10H9N5OS/c16-8(7-4-2-1-3-5-7)13-10(17)14-9-11-6-12-15-9/h1-6H,(H3,11,12,13,14,15,16,17)",ISJKWWWRJNONKI-UHFFFAOYSA-N,C10H9N5OS,247.0528,-,-,Compound_4359,Spectra_4359
4360,NULL,CAS_RN: NULL,N-Amino(methylthio)methylidene-N'-(4-chlorophenyl)guanidine hydrochloride,CSC(=NC(=NC1=CC=C(C=C1)Cl)N)N,"InChI=1S/C9H11ClN4S/c1-15-9(12)14-8(11)13-7-4-2-6(10)3-5-7/h2-5H,1H3,(H4,11,12,13,14)",MJMIMNUXLBXEDI-UHFFFAOYSA-N,C9H11ClN4S,242.0393,-,-,Compound_4360,Spectra_4360
4361,NULL,CAS_RN: NULL,"N-(1,1-Dioxotetrahydro-1H-1λ6-thiophen-3-yl)-N-methyl-2-(4-phenoxyphenoxy)acetamide",CN(C1CCS(=O)(=O)C1)C(=O)COC2=CC=C(C=C2)OC3=CC=CC=C3,"InChI=1S/C19H21NO5S/c1-20(15-11-12-26(22,23)14-15)19(21)13-24-16-7-9-18(10-8-16)25-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3",KEDSCUQZRCJHQO-UHFFFAOYSA-N,C19H21NO5S,375.1140,-,-,Compound_4361,Spectra_4361
4362,NULL,CAS_RN: NULL,"5-(4-Chlorophenyl)-3-{[(4-chlorophenyl)thio]methyl}-1H-1,2,4-triazole",C1=CC(=CC=C1C2=NNC(=N2)CSC3=CC=C(C=C3)Cl)Cl,"InChI=1S/C15H11Cl2N3S/c16-11-3-1-10(2-4-11)15-18-14(19-20-15)9-21-13-7-5-12(17)6-8-13/h1-8H,9H2,(H,18,19,20)",QAFYIAMZMFFEAQ-UHFFFAOYSA-N,C15H11Cl2N3S,335.0051,-,-,Compound_4362,Spectra_4362
4363,547911,CAS_RN: 547-91-1,8-Hydroxy-7-iodoquinoline-5-sulfonic acid,C1=CC2=C(C(=C(C=C2S(=O)(=O)O)I)O)N=C1,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",ZBJWWKFMHOAPNS-UHFFFAOYSA-N,C9H6INO4S,350.9062,-,-,Compound_4363,Spectra_4363
4364,NULL,CAS_RN: NULL,2-Iodo-N-[2-(trifluoromethyl)phenyl]benzamide,C1=CC=C(C(=C1)C(=O)NC2=CC=CC=C2C(F)(F)F)I,"InChI=1S/C14H9F3INO/c15-14(16,17)10-6-2-4-8-12(10)19-13(20)9-5-1-3-7-11(9)18/h1-8H,(H,19,20)",ZNENNTRRSXHXRV-UHFFFAOYSA-N,C14H9F3INO,390.9681,DTXSID30281108,DTXSID30281108,Compound_4364,Spectra_4364
4365,NULL,CAS_RN: NULL,"N1-Phenyl-2-[4-oxo-2-(phenylimino)-1,3-thiazolan-5-yl]acetamide",C1=CC=C(C=C1)NC2=NC(=O)C(S2)CC(=O)NC3=CC=CC=C3,"InChI=1S/C17H15N3O2S/c21-15(18-12-7-3-1-4-8-12)11-14-16(22)20-17(23-14)19-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,21)(H,19,20,22)",GZLHJLJEIVRVKW-UHFFFAOYSA-N,C17H15N3O2S,325.0885,-,-,Compound_4365,Spectra_4365
4366,13251199,CAS_RN: 13251-19-9,"4-Amino-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carbonitrile",C1=CC=C(C=C1)N2C(=C(SC2=S)C#N)N,"InChI=1S/C10H7N3S2/c11-6-8-9(12)13(10(14)15-8)7-4-2-1-3-5-7/h1-5H,12H2",SSNKVURLRWLXES-UHFFFAOYSA-N,C10H7N3S2,233.0081,-,-,Compound_4366,Spectra_4366
4367,NULL,CAS_RN: NULL,4-Bromo-2-[(4-fluoroanilino)methyl]phenol,C1=CC(=CC=C1NCC2=C(C=CC(=C2)Br)O)F,"InChI=1S/C13H11BrFNO/c14-10-1-6-13(17)9(7-10)8-16-12-4-2-11(15)3-5-12/h1-7,16-17H,8H2",URTHHJMPBVKWJU-UHFFFAOYSA-N,C13H11BrFNO,295.0008,DTXSID80345067,DTXSID80345067,Compound_4367,Spectra_4367
4368,466999,CAS_RN: 466-99-9,Hydromorphone,CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1",WVLOADHCBXTIJK-YNHQPCIGSA-N,C17H19NO3,285.1365,-,-,Compound_4368,Spectra_4368
4369,NULL,CAS_RN: NULL,"N-{4-[1-Cyano-2-(3,4-dichlorophenyl)vinyl]phenyl}urea",C1=CC(=CC=C1C(=CC2=CC(=C(C=C2)Cl)Cl)C#N)NC(=O)N,"InChI=1S/C16H11Cl2N3O/c17-14-6-1-10(8-15(14)18)7-12(9-19)11-2-4-13(5-3-11)21-16(20)22/h1-8H,(H3,20,21,22)/b12-7+",CXKLKKJQZBAPFT-KPKJPENVSA-N,C16H11Cl2N3O,331.0279,-,-,Compound_4369,Spectra_4369
4370,NULL,CAS_RN: NULL,N1-(2-Cyanoethyl)-N1-cyclohexyl-3-nitro-4-(phenylthio)benzamide,C1CCC(CC1)N(CCC#N)C(=O)c1ccc(c(c1)N(=O)=O)Sc1ccccc1,"InChI=1S/C22H23N3O3S/c23-14-7-15-24(18-8-3-1-4-9-18)22(26)17-12-13-21(20(16-17)25(27)28)29-19-10-5-2-6-11-19/h2,5-6,10-13,16,18H,1,3-4,7-9,15H2",ZFLFOIDQIYQYAO-UHFFFAOYSA-N,C22H23N3O3S,409.1460,-,-,Compound_4370,Spectra_4370
4371,NULL,CAS_RN: NULL,"Ethyl 4-piperidino-3-[(2,2,2-trichloroacetyl)amino]benzoate",CCOC(=O)C1=CC(=C(C=C1)N2CCCCC2)NC(=O)C(Cl)(Cl)Cl,"InChI=1S/C16H19Cl3N2O3/c1-2-24-14(22)11-6-7-13(21-8-4-3-5-9-21)12(10-11)20-15(23)16(17,18)19/h6-7,10H,2-5,8-9H2,1H3,(H,20,23)",MOMVKSCRVJRFPE-UHFFFAOYSA-N,C16H19Cl3N2O3,392.0461,DTXSID70380129,DTXSID70380129,Compound_4371,Spectra_4371
4372,NULL,CAS_RN: NULL,"2-(2-Cyanoacetyl)-N-(3,4-dichlorophenyl)hydrazine-1-carbothioamide",C1=CC(=C(C=C1NC(=S)NNC(=O)CC#N)Cl)Cl,"InChI=1S/C10H8Cl2N4OS/c11-7-2-1-6(5-8(7)12)14-10(18)16-15-9(17)3-4-13/h1-2,5H,3H2,(H,15,17)(H2,14,16,18)",XKQJVBSDCOCZFV-UHFFFAOYSA-N,C10H8Cl2N4OS,301.9796,-,-,Compound_4372,Spectra_4372
4373,NULL,CAS_RN: NULL,"3-[2-(Anilinocarbonyl)-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid",CC1=CC(=C(C(=C1)CC(C)(C)C(=O)O)C(=O)NC2=CC=CC=C2)C,"InChI=1S/C20H23NO3/c1-13-10-14(2)17(15(11-13)12-20(3,4)19(23)24)18(22)21-16-8-6-5-7-9-16/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)",YCJSLNUSGGTXOE-UHFFFAOYSA-N,C20H23NO3,325.1678,-,-,Compound_4373,Spectra_4373
4374,NULL,CAS_RN: NULL,Ethyl 5-{[(4-chlorophenyl)sulfonyl]amino}-1-methyl-1H-pyrazole-4-carboxylate,CCOC(=O)C1=C(N(N=C1)C)NS(=O)(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C13H14ClN3O4S/c1-3-21-13(18)11-8-15-17(2)12(11)16-22(19,20)10-6-4-9(14)5-7-10/h4-8,16H,3H2,1-2H3",NVLNVCYTMMSSDO-UHFFFAOYSA-N,C13H14ClN3O4S,343.0394,-,-,Compound_4374,Spectra_4374
4375,NULL,CAS_RN: NULL,N-[1-(4-Chlorophenyl)-5-propyl-1H-pyrazol-4-yl]-N'-(4-fluorophenyl)urea,CCCC1=C(C=NN1C2=CC=C(C=C2)Cl)NC(=O)NC3=CC=C(C=C3)F,"InChI=1S/C19H18ClFN4O/c1-2-3-18-17(12-22-25(18)16-10-4-13(20)5-11-16)24-19(26)23-15-8-6-14(21)7-9-15/h4-12H,2-3H2,1H3,(H2,23,24,26)",MUDXLSHABDQWGE-UHFFFAOYSA-N,C19H18ClFN4O,372.1153,-,-,Compound_4375,Spectra_4375
4376,NULL,CAS_RN: NULL,"N-[4-Anilino-3-(3,5-dichloro-2-hydroxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-yl]benzenesulfonamide",c1ccc(cc1)NN2C(NN=C2c3cc(cc(c3O)Cl)Cl)NS(=O)(=O)c4ccccc4,"InChI=1S/C20H17Cl2N5O3S/c21-13-11-16(18(28)17(22)12-13)19-23-24-20(27(19)25-14-7-3-1-4-8-14)26-31(29,30)15-9-5-2-6-10-15/h1-12,20,24-26,28H",SOYQTDWRVTXARS-UHFFFAOYSA-N,C20H17Cl2N5O3S,477.0429,-,-,Compound_4376,Spectra_4376
4377,NULL,CAS_RN: NULL,N-(1-Methyl-1H-pyrazol-5-yl)-3-phenylpropanamide,CN1C(=CC=N1)NC(=O)CCC2=CC=CC=C2,"InChI=1S/C13H15N3O/c1-16-12(9-10-14-16)15-13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,15,17)",RDRCUEVWULSLKN-UHFFFAOYSA-N,C13H15N3O,229.1215,-,-,Compound_4377,Spectra_4377
4378,NULL,CAS_RN: NULL,"N1-imino(phenyl)methyl-3,5-bis(trifluoromethyl)benzene-1-sulfonamide",C1=CC=C(C=C1)C(=NS(=O)(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N,"InChI=1S/C15H10F6N2O2S/c16-14(17,18)10-6-11(15(19,20)21)8-12(7-10)26(24,25)23-13(22)9-4-2-1-3-5-9/h1-8H,(H2,22,23)",MRLJNOVOXJRVDJ-UHFFFAOYSA-N,C15H10F6N2O2S,396.0367,-,-,Compound_4378,Spectra_4378
4379,NULL,CAS_RN: NULL,"3-[3,5-Dimethyl-2-(morpholinocarbonyl)phenyl]-2,2-dimethylpropanoic acid",CC1=CC(=C(C(=C1)CC(C)(C)C(=O)O)C(=O)N2CCOCC2)C,"InChI=1S/C18H25NO4/c1-12-9-13(2)15(16(20)19-5-7-23-8-6-19)14(10-12)11-18(3,4)17(21)22/h9-10H,5-8,11H2,1-4H3,(H,21,22)",VXBDLZCHWKAEMS-UHFFFAOYSA-N,C18H25NO4,319.1784,-,-,Compound_4379,Spectra_4379
4380,NULL,CAS_RN: NULL,"1-[4-(3-ethylquinoxalin-2-yl)piperazino]-2,2-dimethylpropan-1-one",CCC1=NC2=CC=CC=C2N=C1N3CCN(CC3)C(=O)C(C)(C)C,"InChI=1S/C19H26N4O/c1-5-14-17(21-16-9-7-6-8-15(16)20-14)22-10-12-23(13-11-22)18(24)19(2,3)4/h6-9H,5,10-13H2,1-4H3",OQCVYQGOZOFZEQ-UHFFFAOYSA-N,C19H26N4O,326.2107,DTXSID60384818,DTXSID60384818,Compound_4380,Spectra_4380
4381,NULL,CAS_RN: NULL,2-(4-Methoxybenzoyl)-3-(2-thienyl)acrylonitrile,COC1=CC=C(C=C1)C(=O)C(=CC2=CC=CS2)C#N,"InChI=1S/C15H11NO2S/c1-18-13-6-4-11(5-7-13)15(17)12(10-16)9-14-3-2-8-19-14/h2-9H,1H3/b12-9+",CPFQNBWNKZOFRT-FMIVXFBMSA-N,C15H11NO2S,269.0510,-,-,Compound_4381,Spectra_4381
4382,NULL,CAS_RN: NULL,1-[(2-Aminophenyl)thio]-3-{[6-(trifluoromethyl)pyridin-2-yl]oxy}propan-2-ol,C1=CC=C(C(=C1)N)SCC(COC2=CC=CC(=N2)C(F)(F)F)O,"InChI=1S/C15H15F3N2O2S/c16-15(17,18)13-6-3-7-14(20-13)22-8-10(21)9-23-12-5-2-1-4-11(12)19/h1-7,10,21H,8-9,19H2",ZNSCJKGULBHUGS-UHFFFAOYSA-N,C15H15F3N2O2S,344.0806,-,-,Compound_4382,Spectra_4382
4383,NULL,CAS_RN: NULL,N'1-(2-Cyano-3-fluorophenyl)-N'1-methylethanimidohydrazide,CC(=NN(C)C1=C(C(=CC=C1)F)C#N)N,"InChI=1S/C10H11FN4/c1-7(13)14-15(2)10-5-3-4-9(11)8(10)6-12/h3-5H,1-2H3,(H2,13,14)",ALUXNCUKCQZUSF-UHFFFAOYSA-N,C10H11FN4,206.0968,-,-,Compound_4383,Spectra_4383
4384,NULL,CAS_RN: NULL,4-[2-({2-Hydroxy-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}thio)anilino]-4-oxobut-2-enoic acid,C1=CC=C(C(=C1)NC(=O)C=CC(=O)O)SCC(CN2C=CC(=N2)C(F)(F)F)O,"InChI=1S/C17H16F3N3O4S/c18-17(19,20)14-7-8-23(22-14)9-11(24)10-28-13-4-2-1-3-12(13)21-15(25)5-6-16(26)27/h1-8,11,24H,9-10H2,(H,21,25)(H,26,27)",QIVKDUUHARQRMK-UHFFFAOYSA-N,C17H16F3N3O4S,415.0814,-,-,Compound_4384,Spectra_4384
4385,NULL,CAS_RN: NULL,Methyl 3-{[(6-chloro-2H-chromen-3-yl)carbonyl]amino}-4-methylthiophene-2-carboxylate,CC1=CSC(=C1NC(=O)C2=CC3=C(C=CC(=C3)Cl)OC2)C(=O)OC,"InChI=1S/C17H14ClNO4S/c1-9-8-24-15(17(21)22-2)14(9)19-16(20)11-5-10-6-12(18)3-4-13(10)23-7-11/h3-6,8H,7H2,1-2H3,(H,19,20)",ZPZYXHLBIDVMBL-UHFFFAOYSA-N,C17H14ClNO4S,363.0332,-,-,Compound_4385,Spectra_4385
4386,NULL,CAS_RN: NULL,N-[4-(Aminosulfonyl)phenyl]-5-(morpholinosulfonyl)-2-furamide,C1COCCN1S(=O)(=O)C2=CC=C(O2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)N,"InChI=1S/C15H17N3O7S2/c16-26(20,21)12-3-1-11(2-4-12)17-15(19)13-5-6-14(25-13)27(22,23)18-7-9-24-10-8-18/h1-6H,7-10H2,(H,17,19)(H2,16,20,21)",YOYGWXGTVRXFPO-UHFFFAOYSA-N,C15H17N3O7S2,415.0508,-,-,Compound_4386,Spectra_4386
4387,NULL,CAS_RN: NULL,4-Butyl-N-(3-cyano-2-thienyl)benzamide,CCCCC1=CC=C(C=C1)C(=O)NC2=C(C=CS2)C#N,"InChI=1S/C16H16N2OS/c1-2-3-4-12-5-7-13(8-6-12)15(19)18-16-14(11-17)9-10-20-16/h5-10H,2-4H2,1H3,(H,18,19)",LOPFQIRJMGIREZ-UHFFFAOYSA-N,C16H16N2OS,284.0983,-,-,Compound_4387,Spectra_4387
4388,NULL,CAS_RN: NULL,2-Chloro-N-(2-phenoxyphenyl)benzamide,C1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)C3=CC=CC=C3Cl,"InChI=1S/C19H14ClNO2/c20-16-11-5-4-10-15(16)19(22)21-17-12-6-7-13-18(17)23-14-8-2-1-3-9-14/h1-13H,(H,21,22)",WBTZCQPDWMPMTD-UHFFFAOYSA-N,C19H14ClNO2,323.0713,-,-,Compound_4388,Spectra_4388
4389,NULL,CAS_RN: NULL,"N1-[2,6-Bis(dimethylamino)benzyl]-2,2,2-trichloroacetamide",CN(C)C1=C(C(=CC=C1)N(C)C)CNC(=O)C(Cl)(Cl)Cl,"InChI=1S/C13H18Cl3N3O/c1-18(2)10-6-5-7-11(19(3)4)9(10)8-17-12(20)13(14,15)16/h5-7H,8H2,1-4H3,(H,17,20)",PVUJTQRWXZLAQQ-UHFFFAOYSA-N,C13H18Cl3N3O,337.0515,-,-,Compound_4389,Spectra_4389
4390,NULL,CAS_RN: NULL,1-[2-Hydroxy-3-(phenylthio)propyl]piperidine-4-carboxamide,C1CN(CCC1C(=O)N)CC(CSC2=CC=CC=C2)O,"InChI=1S/C15H22N2O2S/c16-15(19)12-6-8-17(9-7-12)10-13(18)11-20-14-4-2-1-3-5-14/h1-5,12-13,18H,6-11H2,(H2,16,19)",YSMQPPNUHYMINC-UHFFFAOYSA-N,C15H22N2O2S,294.1402,-,-,Compound_4390,Spectra_4390
4391,NULL,CAS_RN: NULL,"N1-(4-Chlorophenyl)-2-[{[(3,5-dimethylisoxazol-4-yl)sulfonyl]imino}(methylthio)methyl]hydrazine-1-carboxamide",CC1=C(C(=NO1)C)S(=O)(=O)N=C(NNC(=O)NC2=CC=C(C=C2)Cl)SC,"InChI=1S/C14H16ClN5O4S2/c1-8-12(9(2)24-19-8)26(22,23)20-14(25-3)18-17-13(21)16-11-6-4-10(15)5-7-11/h4-7H,1-3H3,(H,18,20)(H2,16,17,21)",WLIWNCUPXBJRPA-UHFFFAOYSA-N,C14H16ClN5O4S2,417.0332,-,-,Compound_4391,Spectra_4391
4392,NULL,CAS_RN: NULL,"Methyl 2-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)sulfanyl]benzoate",COC(=O)C1=CC=CC=C1SC2=C(N=C3N2C=CC=N3)C4=CC=CC=C4,"InChI=1S/C20H15N3O2S/c1-25-19(24)15-10-5-6-11-16(15)26-18-17(14-8-3-2-4-9-14)22-20-21-12-7-13-23(18)20/h2-13H,1H3",UKGRHTMVPYIDRC-UHFFFAOYSA-N,C20H15N3O2S,361.0885,-,-,Compound_4392,Spectra_4392
4393,NULL,CAS_RN: NULL,N-[2-Fluoro-6-(4-methoxyphenoxy)benzyl]-N'-phenylurea,COC1=CC=C(C=C1)OC2=C(C(=CC=C2)F)CNC(=O)NC3=CC=CC=C3,"InChI=1S/C21H19FN2O3/c1-26-16-10-12-17(13-11-16)27-20-9-5-8-19(22)18(20)14-23-21(25)24-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,23,24,25)",HBHHMGPWILYIFH-UHFFFAOYSA-N,C21H19FN2O3,366.1380,-,-,Compound_4393,Spectra_4393
4394,NULL,CAS_RN: NULL,"Methyl 5-{[(1,3-benzodioxol-5-ylmethyl)amino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate",CN1C(=CC=C1S(=O)(=O)NCC2=CC3=C(C=C2)OCO3)C(=O)OC,"InChI=1S/C15H16N2O6S/c1-17-11(15(18)21-2)4-6-14(17)24(19,20)16-8-10-3-5-12-13(7-10)23-9-22-12/h3-7,16H,8-9H2,1-2H3",YHTGWVOFCIZXRK-UHFFFAOYSA-N,C15H16N2O6S,352.0729,DTXSID00380450,DTXSID00380450,Compound_4394,Spectra_4394
4395,NULL,CAS_RN: NULL,N-[3-(1H-Benzimidazol-2-yl)phenyl]-4-methoxybenzamide,COC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4N3,"InChI=1S/C21H17N3O2/c1-26-17-11-9-14(10-12-17)21(25)22-16-6-4-5-15(13-16)20-23-18-7-2-3-8-19(18)24-20/h2-13H,1H3,(H,22,25)(H,23,24)",JPVZXDNGPVCEIB-UHFFFAOYSA-N,C21H17N3O2,343.1321,-,-,Compound_4395,Spectra_4395
4396,NULL,CAS_RN: NULL,"Ethyl 3a,8b-dihydroxy-2-methyl-4-oxo-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-3-carboxylate",CCOC(=O)C1=C(NC2(C1(C(=O)C3=CC=CC=C32)O)O)C,"InChI=1S/C15H15NO5/c1-3-21-13(18)11-8(2)16-15(20)10-7-5-4-6-9(10)12(17)14(11,15)19/h4-7,16,19-20H,3H2,1-2H3",AANNAPQFFOIMQA-UHFFFAOYSA-N,C15H15NO5,289.0950,-,-,Compound_4396,Spectra_4396
4397,NULL,CAS_RN: NULL,"2,4-Dimethoxybenzaldehyde 1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)hydrazone",CC1=CC(=O)N=C(N1)NN=CC2=C(C=C(C=C2)OC)OC,"InChI=1S/C14H16N4O3/c1-9-6-13(19)17-14(16-9)18-15-8-10-4-5-11(20-2)7-12(10)21-3/h4-8H,1-3H3,(H2,16,17,18,19)/b15-8+",UTJFKPVTBULLGV-OVCLIPMQSA-N,C14H16N4O3,288.1222,DTXSID00384498,DTXSID00384498,Compound_4397,Spectra_4397
4398,NULL,CAS_RN: NULL,"2-{[1-(2,4-Dimethylphenyl)-1H-1,2,3,4-tetraazol-5-yl]sulfanyl}-1-morpholino-1-ethanone",CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)N3CCOCC3)C,"InChI=1S/C15H19N5O2S/c1-11-3-4-13(12(2)9-11)20-15(16-17-18-20)23-10-14(21)19-5-7-22-8-6-19/h3-4,9H,5-8,10H2,1-2H3",BVPCCYKRUIPGFV-UHFFFAOYSA-N,C15H19N5O2S,333.1259,-,-,Compound_4398,Spectra_4398
4399,NULL,CAS_RN: NULL,3-Hydroxy-2-nitro-1H-phenalen-1-one,c1cc2cccc3c2c(c1)C(=C(C3=O)N(=O)=O)O,"InChI=1S/C13H7NO4/c15-12-8-5-1-3-7-4-2-6-9(10(7)8)13(16)11(12)14(17)18/h1-6,15H",AOKXKECEFQAIAD-UHFFFAOYSA-N,C13H7NO4,241.0375,-,-,Compound_4399,Spectra_4399
4400,NULL,CAS_RN: NULL,"3-{[4-(6-Chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]carbonyl}-2-pyrazinecarboxylic acid",C1CN(CCN(C1)C(=O)C2=NC=CN=C2C(=O)O)C3=NC4=C(S3)C=C(C=C4)Cl,"InChI=1S/C18H16ClN5O3S/c19-11-2-3-12-13(10-11)28-18(22-12)24-7-1-6-23(8-9-24)16(25)14-15(17(26)27)21-5-4-20-14/h2-5,10H,1,6-9H2,(H,26,27)",MLGIWAABQSWCCF-UHFFFAOYSA-N,C18H16ClN5O3S,417.0662,-,-,Compound_4400,Spectra_4400
4401,22644968,CAS_RN: 22644-96-8,(E)-2-Hexadecenal,CCCCCCCCCCCCCC=CC=O,"InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+",KLJFYXOVGVXZKT-CCEZHUSRSA-N,C16H30O,238.2297,DTXSID1046136,DTXSID1046136,Compound_4401,Spectra_4401
4402,NULL,CAS_RN: NULL,"Methyl 3-[(2,3-dihydro-1-benzofuran-5-ylsulfonyl)amino]-4-methyl-2-thiophenecarboxylate",CC1=CSC(=C1NS(=O)(=O)C2=CC3=C(C=C2)OCC3)C(=O)OC,"InChI=1S/C15H15NO5S2/c1-9-8-22-14(15(17)20-2)13(9)16-23(18,19)11-3-4-12-10(7-11)5-6-21-12/h3-4,7-8,16H,5-6H2,1-2H3",PJIMZCLGHDAJBY-UHFFFAOYSA-N,C15H15NO5S2,353.0392,-,-,Compound_4402,Spectra_4402
4403,NULL,CAS_RN: NULL,"N-(1,1-Dioxotetrahydro-1H-1λ6-thiophen-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide",C1CS(=O)(=O)CC1NS(=O)(=O)C2=CC=CC3=NON=C32,"InChI=1S/C10H11N3O5S2/c14-19(15)5-4-7(6-19)13-20(16,17)9-3-1-2-8-10(9)12-18-11-8/h1-3,7,13H,4-6H2",CVKDLNKBAIEPJQ-UHFFFAOYSA-N,C10H11N3O5S2,317.0140,-,-,Compound_4403,Spectra_4403
4404,NULL,CAS_RN: NULL,Thromboxane B2-biotin,O[C@@H]1[C@H](C/C=C\CCCC(NCCCCCNC(CCCC[C@H]2[C@]3([H])[C@](NC(N3)=O)([H])CS2)=O)=O)[C@@H](/C=C/[C@@H](O)CCCCC)OC(O)C1,"InChI=1S/C35H60N4O7S/c1-2-3-7-14-25(40)19-20-29-26(28(41)23-33(44)46-29)15-8-4-5-9-17-31(42)36-21-12-6-13-22-37-32(43)18-11-10-16-30-34-27(24-47-30)38-35(45)39-34/h4,8,19-20,25-30,33-34,40-41,44H,2-3,5-7,9-18,21-24H2,1H3,(H,36,42)(H,37,43)(H2,38,39,45)/b8-4-,20-19+/t25-,26-,27-,28-,29+,30-,33?,34-/m0/s1",HUDAMYXUDLGXNK-BUZULNEHSA-N,C35H60N4O7S,680.4183,DTXSID30316363,DTXSID30316363,Compound_4404,Spectra_4404
4405,478288947,CAS_RN: 478288-94-7,(S)-Bromoenol lactone,C1CC(=CBr)OC(=O)C1C2=CC=CC3=CC=CC=C32,"InChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+/t15-/m0/s1",BYUCSFWXCMTYOI-PABFRNLHSA-N,C16H13BrO2,316.0099,-,-,Compound_4405,Spectra_4405
4406,64626320,CAS_RN: 64626-32-0,Thromoboxane B1,CCCCCC(C=CC1C(C(CC(O1)O)O)CCCCCCC(=O)O)O,"InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1",JSDWWNLTJCCSAV-VZBVYBAISA-N,C20H36O6,372.2512,DTXSID8023133,DTXSID8023133,Compound_4406,Spectra_4406
4407,183509220,CAS_RN: 183509-22-0,16(R)-HETE,CCCCC(C=CCC=CCC=CCC=CCCCC(=O)O)O,"InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1",JEKNPVYFNMZRJG-STHMYGMFSA-N,C20H32O3,320.2351,-,-,Compound_4407,Spectra_4407
4408,54397852,CAS_RN: 54397-85-2,Thromboxane B2,CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O,"InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1",XNRNNGPBEPRNAR-JQBLCGNGSA-N,C20H34O6,370.2355,-,-,Compound_4408,Spectra_4408
4409,NULL,CAS_RN: NULL,11(12)-EET ethanolamide,CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)NCCO,"InChI=1S/C22H37NO3/c1-2-3-4-5-9-12-15-20-21(26-20)16-13-10-7-6-8-11-14-17-22(25)23-18-19-24/h6,8-10,12-13,20-21,24H,2-5,7,11,14-19H2,1H3,(H,23,25)/b8-6-,12-9-,13-10-/t20-,21+/m1/s1",TYRRSRADDAROSO-ABRALVTRSA-N,C22H37NO3,363.2773,-,-,Compound_4409,Spectra_4409
4410,NULL,CAS_RN: NULL,14(15)-EET ethanolamide,CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)NCCO,"InChI=1S/C22H37NO3/c1-2-3-12-15-20-21(26-20)16-13-10-8-6-4-5-7-9-11-14-17-22(25)23-18-19-24/h4,6-7,9-10,13,20-21,24H,2-3,5,8,11-12,14-19H2,1H3,(H,23,25)/b6-4-,9-7-,13-10-/t20-,21+/m1/s1",WYVHLKMCZZDTOU-XYFYYYGJSA-N,C22H37NO3,363.2773,-,-,Compound_4410,Spectra_4410
4411,121842793,CAS_RN: 121842-79-3,Tetranor-12(S)-HETE,CCCCCC=CCC(C=CC=CCCC(=O)O)O,"InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m0/s1",KBOVKDIBOBQLRS-ONCCEEIJSA-N,C16H26O3,266.1882,-,-,Compound_4411,Spectra_4411
4412,NULL,CAS_RN: NULL,"15-deoxy-Δ12,14-Prostaglandin J2-biotin",CCCCC/C=C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]2[C@@H]3[C@H](CS2)NC(=O)N3,"InChI=1S/C35H54N4O4S/c1-2-3-4-5-6-11-18-28-27(22-23-30(28)40)17-10-7-8-12-20-32(41)36-24-15-9-16-25-37-33(42)21-14-13-19-31-34-29(26-44-31)38-35(43)39-34/h6-7,10-11,18,22-23,27,29,31,34H,2-5,8-9,12-17,19-21,24-26H2,1H3,(H,36,41)(H,37,42)(H2,38,39,43)/b10-7-,11-6+,28-18+/t27-,29-,31+,34-/m0/s1",NOEWVZWKWVGZJG-FNSZEXNBSA-N,C35H54N4O4S,626.3866,-,-,Compound_4412,Spectra_4412
4413,NULL,CAS_RN: NULL,Fingolimod,CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N,"InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3",KKGQTZUTZRNORY-UHFFFAOYSA-N,C19H33NO2,307.2511,-,-,Compound_4413,Spectra_4413
4414,58962348,CAS_RN: 58962-34-8,6-Ketoprostaglandin F1α,CCCCCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O,"InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1",KFGOFTHODYBSGM-ZUNNJUQCSA-N,C20H34O6,370.2355,-,-,Compound_4414,Spectra_4414
4415,NULL,CAS_RN: NULL,8(9)-EET Ethanolamide,CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)NCCO,"InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-12-15-20-21(26-20)16-13-10-11-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/b7-6-,12-9-,13-10-/t20-,21+/m1/s1",BXHPMUQFGGSDAK-PDFUHZMOSA-N,C22H37NO3,363.2773,-,-,Compound_4415,Spectra_4415
4416,157182495,CAS_RN: 157182-49-5,Methanandamide,CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO,"InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-22(2)21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1",SQKRUBZPTNJQEM-FQPARAGTSA-N,C23H39NO2,361.2981,-,-,Compound_4416,Spectra_4416
4417,57086938,CAS_RN: 57086-93-8,α-Linolenoyl ethanolamide,CCC=CCC=CCC=CCCCCCCCC(=O)NCCO,"InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23)/b4-3-,7-6-,10-9-",HBJXRRXWHSHZPU-PDBXOOCHSA-N,C20H35NO2,321.2668,-,-,Compound_4417,Spectra_4417
4418,284464773,CAS_RN: 284464-77-3,BM 567,CCCCCNC(=O)NS(=O)(=O)c1cc(ccc1NC1CCCCC1)[N](=O)O,"InChI=1S/C18H28N4O5S/c1-2-3-7-12-19-18(23)21-28(26,27)17-13-15(22(24)25)10-11-16(17)20-14-8-5-4-6-9-14/h10-11,13-14,20H,2-9,12H2,1H3,(H2,19,21,23)",WNIPBGJWMANRGA-UHFFFAOYSA-N,C18H28N4O5S,412.1780,-,-,Compound_4418,Spectra_4418
4419,43042791,CAS_RN: 43042-79-1,Prostaglandin F2α-1-glyceryl ester,CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)OCC(CO)O)O)O)O,"InChI=1S/C23H40O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-22,24-28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,21-,22+/m0/s1",NWKPOVHSHWJQNI-OMVDPNNKSA-N,C23H40O7,428.2774,-,-,Compound_4419,Spectra_4419
4420,37497475,CAS_RN: 37497-47-5,Prostaglandin E2-1-glyceryl ester,CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)OCC(CO)O)O)O,"InChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-20,22,24-26,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,22+/m0/s1",RJXVYMMSQBYEHN-LVXZDWGESA-N,C23H38O7,426.2618,-,-,Compound_4420,Spectra_4420
4421,339068256,CAS_RN: 339068-25-6,HET0016,CCCCC1=CC(=C(C=C1)N=CNO)C,"InChI=1S/C12H18N2O/c1-3-4-5-11-6-7-12(10(2)8-11)13-9-14-15/h6-9,15H,3-5H2,1-2H3,(H,13,14)",LYNOGBKNFIHKLE-UHFFFAOYSA-N,C12H18N2O,206.1419,-,-,Compound_4421,Spectra_4421
4422,1048973472,CAS_RN: 1048973-47-2,MDA-19,CCCCCCN1C2=CC=CC=C2C(=NNC(=O)C3=CC=CC=C3)C1=O,"InChI=1S/C21H23N3O2/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)19(21(24)26)22-23-20(25)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H,23,25)/b22-19-",ZGQHMZCITJHYOW-QOCHGBHMSA-N,C21H23N3O2,349.1790,-,-,Compound_4422,Spectra_4422
4423,NULL,CAS_RN: NULL,PDMP,CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O,"InChI=1S/C23H38N2O3/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26)",UYNCFCUHRNOSCN-UHFFFAOYSA-N,C23H38N2O3,390.2882,-,-,Compound_4423,Spectra_4423
4424,85075827,CAS_RN: 85075-82-7,Oleoyl ethylamide,CCCCCCCCC=CCCCCCCCC(=O)NCC,"InChI=1S/C20H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21-4-2/h11-12H,3-10,13-19H2,1-2H3,(H,21,22)/b12-11-",JZJYYCFYGXPUMF-QXMHVHEDSA-N,C20H39NO,309.3032,-,-,Compound_4424,Spectra_4424
4425,1572051310,CAS_RN: 1572051-31-0,O-7460,CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)C)COP(=O)(C)F,"InChI=1S/C25H48FO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)31-24(21-29-23(2)3)22-30-32(4,26)28/h12-13,23-24H,5-11,14-22H2,1-4H3/b13-12-",ZLEFMXNNQCABDB-SEYXRHQNSA-N,C25H48FO5P,478.3223,-,-,Compound_4425,Spectra_4425
4426,1438416217,CAS_RN: 1438416-21-7,MJN110,C1CC(=O)N(C1=O)OC(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl,"InChI=1S/C22H21Cl2N3O4/c23-17-5-1-15(2-6-17)21(16-3-7-18(24)8-4-16)25-11-13-26(14-12-25)22(30)31-27-19(28)9-10-20(27)29/h1-8,21H,9-14H2",BEADRWVIFHOSGN-UHFFFAOYSA-N,C22H21Cl2N3O4,461.0909,-,-,Compound_4426,Spectra_4426
4427,474943050,CAS_RN: 474943-05-0,C-12 NBD-dihydro-ceramide,CCCCCCCCCCCCCCC[C@H]([C@H](CO)N=C(CCCCCCCCCCCNc1ccc(c2c1non2)N(=O)=O)O)O,"InChI=1S/C36H63N5O6/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-33(43)31(29-42)38-34(44)25-22-19-16-13-11-14-17-20-23-28-37-30-26-27-32(41(45)46)36-35(30)39-47-40-36/h26-27,31,33,37,42-43H,2-25,28-29H2,1H3,(H,38,44)/t31-,33+/m0/s1",STPDREBSVHTICB-CQTOTRCISA-N,C36H63N5O6,661.4778,-,-,Compound_4427,Spectra_4427
4428,94885026,CAS_RN: 94885-02-6,C-6 NBD ceramide,CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N=C(CCCCCNc1ccc(c2c1non2)N(=O)=O)O)O,"InChI=1S/C30H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38)/b18-15+/t25-,27+/m0/s1",HZIRBXILQRLFIK-VPZZKNKNSA-N,C30H49N5O6,575.3683,-,-,Compound_4428,Spectra_4428
4429,158983530,CAS_RN: 158983-53-0,C-8 Ceramide-1-phosphate,CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCC)O,"InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)/b21-19+/t24-,25+/m0/s1",VSSNYUXSRXINIP-WRBRXSDHSA-N,C26H52NO6P,505.3532,-,-,Compound_4429,Spectra_4429
4430,915191423,CAS_RN: 915191-42-3,MF498,CCOC1=C2CN(C(=O)C2=C(C3=C1N=CC=C3)OCC)C4=C(C=C(C=C4)CS(=O)(=O)NC(=O)CC5=CC=CC=C5OC)C,"InChI=1S/C32H33N3O7S/c1-5-41-30-23-11-9-15-33-29(23)31(42-6-2)24-18-35(32(37)28(24)30)25-14-13-21(16-20(25)3)19-43(38,39)34-27(36)17-22-10-7-8-12-26(22)40-4/h7-16H,5-6,17-19H2,1-4H3,(H,34,36)",WVLIUERFVJYBNY-UHFFFAOYSA-N,C32H33N3O7S,603.2039,-,-,Compound_4430,Spectra_4430
4431,362003836,CAS_RN: 362003-83-6,NVP-231,O=C(C1(C[C@@H](C2)C3)C[C@H]3CC2C1)NC4=CC(SC(NC(C5=CC=CC=C5)=O)=N6)=C6C=C4,"InChI=1S/C25H25N3O2S/c29-22(18-4-2-1-3-5-18)28-24-27-20-7-6-19(11-21(20)31-24)26-23(30)25-12-15-8-16(13-25)10-17(9-15)14-25/h1-7,11,15-17H,8-10,12-14H2,(H,26,30)(H,27,28,29)/t15-,16-,17?,25?/m1/s1",MVSSJPGNLQPWSW-FGUCWDTJSA-N,C25H25N3O2S,431.1667,-,-,Compound_4431,Spectra_4431
4432,105955111,CAS_RN: 105955-11-1,N-Oleoyl dopamine,CCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O,"InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-",QQBPLXNESPTPNU-KTKRTIGZSA-N,C26H43NO3,417.3243,-,-,Compound_4432,Spectra_4432
4433,187224299,CAS_RN: 187224-29-9,N-Arachidonoyl-L-serine,CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CO)C(=O)O,"InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h6-7,9-10,12-13,15-16,21,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26)(H,27,28)/b7-6-,10-9-,13-12-,16-15-",FQUVPTVNRMUOPO-DOFZRALJSA-N,C23H37NO4,391.2723,-,-,Compound_4433,Spectra_4433
4434,119567634,CAS_RN: 119567-63-4,"N,N-Dimethylsphingosine",CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O,"InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1",YRXOQXUDKDCXME-YIVRLKKSSA-N,C20H41NO2,327.3137,-,-,Compound_4434,Spectra_4434
4435,22972550,CAS_RN: 22972-55-0,CAY10429,CCCCCC1=CC(=CC(=C1C2C=C(CCC2C(=C)C)C)O)O,"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3/t18-,19+/m0/s1",YWEZXUNAYVCODW-RBUKOAKNSA-N,C21H30O2,314.2246,-,-,Compound_4435,Spectra_4435
4436,206052031,CAS_RN: 206052-03-1,DDMS,CS(=O)(=O)NC(=O)CCCCCCCCCC=C(Br)Br,"InChI=1S/C13H23Br2NO3S/c1-20(18,19)16-13(17)11-9-7-5-3-2-4-6-8-10-12(14)15/h10H,2-9,11H2,1H3,(H,16,17)",BDCZFOHEQGRTBW-UHFFFAOYSA-N,C13H23Br2NO3S,430.9765,-,-,Compound_4436,Spectra_4436
4437,1449747005,CAS_RN: 1449747-00-5,CYM-5520,CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CN3C=C(C=CC3=O)C#N,"InChI=1S/C21H19N3O2/c1-15-10-19(16(2)24(15)13-17-6-4-3-5-7-17)20(25)14-23-12-18(11-22)8-9-21(23)26/h3-10,12H,13-14H2,1-2H3",FMYGNANMYYHBSU-UHFFFAOYSA-N,C21H19N3O2,345.1477,-,-,Compound_4437,Spectra_4437
4438,1094042019,CAS_RN: 1094042-01-9,CYM-5442,CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC,"InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3",NUIKTBLZSPQGCP-UHFFFAOYSA-N,C23H27N3O4,409.2002,-,-,Compound_4438,Spectra_4438
4439,NULL,CAS_RN: NULL,(4-Chlorophenyl)-N-(3-pyridinylmethyl)methanesulfonamide,C1=CC(=CN=C1)CNS(=O)(=O)CC2=CC=C(C=C2)Cl,"InChI=1S/C13H13ClN2O2S/c14-13-5-3-11(4-6-13)10-19(17,18)16-9-12-2-1-7-15-8-12/h1-8,16H,9-10H2",GSFSNPHKTVYHJU-UHFFFAOYSA-N,C13H13ClN2O2S,296.0386,-,-,Compound_4439,Spectra_4439
4440,NULL,CAS_RN: NULL,4-(1-Methyl-4-nitro-1H-imidazol-5-yl)morpholine,Cn1cnc(c1N1CCOCC1)N(=O)=O,"InChI=1S/C8H12N4O3/c1-10-6-9-7(12(13)14)8(10)11-2-4-15-5-3-11/h6H,2-5H2,1H3",SDDGYSGBZFQKQF-UHFFFAOYSA-N,C8H12N4O3,212.0909,-,-,Compound_4440,Spectra_4440
4441,NULL,CAS_RN: NULL,"5-[2-(3,5-Dichloro-4-pyridinyl)hydrazino]-3,3-dimethyl-5-oxopentanoic acid",CC(C)(CC(=O)NNC1=C(C=NC=C1Cl)Cl)CC(=O)O,"InChI=1S/C12H15Cl2N3O3/c1-12(2,4-10(19)20)3-9(18)16-17-11-7(13)5-15-6-8(11)14/h5-6H,3-4H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)",FYXCUKZJBCLISK-UHFFFAOYSA-N,C12H15Cl2N3O3,319.0490,-,-,Compound_4441,Spectra_4441
4442,3082937,CAS_RN: 3082-93-7,[3-(2-Acetyl-2-phenylcarbohydrazonoyl)-1-phenyl-1H-pyrazol-5-yl]methyl acetate,CC(=O)N(C1=CC=CC=C1)N=CC2=NN(C(=C2)COC(=O)C)C3=CC=CC=C3,"InChI=1S/C21H20N4O3/c1-16(26)24(19-9-5-3-6-10-19)22-14-18-13-21(15-28-17(2)27)25(23-18)20-11-7-4-8-12-20/h3-14H,15H2,1-2H3/b22-14+",OCJHHFFKPBBMOO-HYARGMPZSA-N,C21H20N4O3,376.1535,-,-,Compound_4442,Spectra_4442
4443,916047160,CAS_RN: 916047-16-0,CAY10595,C1C(=O)N(C(=O)C12C3=C(C=CC(=C3)Cl)N(C2=O)CC(=O)O)CC4=C(C=CC(=C4)Cl)F,"InChI=1S/C20H13Cl2FN2O5/c21-11-1-3-14(23)10(5-11)8-25-16(26)7-20(19(25)30)13-6-12(22)2-4-15(13)24(18(20)29)9-17(27)28/h1-6H,7-9H2,(H,27,28)",IXKFWNVFUXXEFY-UHFFFAOYSA-N,C20H13Cl2FN2O5,450.0186,-,-,Compound_4443,Spectra_4443
4444,NULL,CAS_RN: NULL,"1-({[4-(6-Chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one",CC1(C2CCC1(C(=O)C2)CS(=O)(=O)N3CCCN(CC3)C4=NC5=C(S4)C=C(C=C5)Cl)C,"InChI=1S/C22H28ClN3O3S2/c1-21(2)15-6-7-22(21,19(27)12-15)14-31(28,29)26-9-3-8-25(10-11-26)20-24-17-5-4-16(23)13-18(17)30-20/h4-5,13,15H,3,6-12,14H2,1-2H3",QUTDQZSMLGPYOM-UHFFFAOYSA-N,C22H28ClN3O3S2,481.1261,-,-,Compound_4444,Spectra_4444
4445,NULL,CAS_RN: NULL,3-({[4-(Methoxycarbonyl)-3-thienyl]amino}carbonyl)-2-pyrazinecarboxylic acid,COC(=O)C1=CSC=C1NC(=O)C2=NC=CN=C2C(=O)O,"InChI=1S/C12H9N3O5S/c1-20-12(19)6-4-21-5-7(6)15-10(16)8-9(11(17)18)14-3-2-13-8/h2-5H,1H3,(H,15,16)(H,17,18)",WPYZSRJUWLANHA-UHFFFAOYSA-N,C12H9N3O5S,307.0263,-,-,Compound_4445,Spectra_4445
4446,NULL,CAS_RN: NULL,"1-(2,2-Dimethylpropanoyl)pyrrolidine-2-carboxylic acid",CC(C)(C)C(=O)N1CCCC1C(=O)O,"InChI=1S/C10H17NO3/c1-10(2,3)9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)",PKLZSYAHHJSOFE-UHFFFAOYSA-N,C10H17NO3,199.1208,-,-,Compound_4446,Spectra_4446
4447,NULL,CAS_RN: NULL,"4,6-dimethyl-2-(2-thienylcarbonyl)isothiazolo[5,4-b]pyridin-3(2H)-one",CC1=CC(=NC2=C1C(=O)N(S2)C(=O)C3=CC=CS3)C,"InChI=1S/C13H10N2O2S2/c1-7-6-8(2)14-11-10(7)13(17)15(19-11)12(16)9-4-3-5-18-9/h3-6H,1-2H3",SRHVPBZHRXZPOR-UHFFFAOYSA-N,C13H10N2O2S2,290.0184,-,-,Compound_4447,Spectra_4447
4448,NULL,CAS_RN: NULL,"N-(1-Benzothiophen-2-yl)-N'-(2,3-dihydro-1H-inden-2-yl)urea",C1C(CC2=CC=CC=C21)NC(=O)NC3=CC4=CC=CC=C4S3,"InChI=1S/C18H16N2OS/c21-18(19-15-9-12-5-1-2-6-13(12)10-15)20-17-11-14-7-3-4-8-16(14)22-17/h1-8,11,15H,9-10H2,(H2,19,20,21)",IMEGKJGAVZMBHS-UHFFFAOYSA-N,C18H16N2OS,308.0983,-,-,Compound_4448,Spectra_4448
4449,NULL,CAS_RN: NULL,"5,6-Dimethyl-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one",CC1=NN(C(=C1)N2C(=O)C3=C(NC2=S)SC(=C3C)C)C4=CC=CC=C4,"InChI=1S/C18H16N4OS2/c1-10-9-14(22(20-10)13-7-5-4-6-8-13)21-17(23)15-11(2)12(3)25-16(15)19-18(21)24/h4-9H,1-3H3,(H,19,24)",SOACDETYRRJVAX-UHFFFAOYSA-N,C18H16N4OS2,368.0766,-,-,Compound_4449,Spectra_4449
4450,NULL,CAS_RN: NULL,"1-(3,5-Diphenyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)pentane-1,2,3,4,5-pentaol",C1=CC=C(C=C1)C2=NN(C(S2)C(C(C(C(CO)O)O)O)O)C3=CC=CC=C3,"InChI=1S/C19H22N2O5S/c22-11-14(23)15(24)16(25)17(26)19-21(13-9-5-2-6-10-13)20-18(27-19)12-7-3-1-4-8-12/h1-10,14-17,19,22-26H,11H2",VUQJKMSFHNJYKZ-UHFFFAOYSA-N,C19H22N2O5S,390.1249,-,-,Compound_4450,Spectra_4450
4451,NULL,CAS_RN: NULL,N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-2-(4-methylpiperazino)acetamide,CN1CCN(CC1)CC(=O)NC2=C(C=NN2C3=CC=CC=C3)C#N,"InChI=1S/C17H20N6O/c1-21-7-9-22(10-8-21)13-16(24)20-17-14(11-18)12-19-23(17)15-5-3-2-4-6-15/h2-6,12H,7-10,13H2,1H3,(H,20,24)",PQUKIXAKDBOLFX-UHFFFAOYSA-N,C17H20N6O,324.1699,DTXSID40167363,DTXSID40167363,Compound_4451,Spectra_4451
4452,NULL,CAS_RN: NULL,"N-[(5-Chloro-1-benzothiophen-3-yl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide",C1COC2=C1C=C(C=C2)S(=O)(=O)NCC3=CSC4=C3C=C(C=C4)Cl,"InChI=1S/C17H14ClNO3S2/c18-13-1-4-17-15(8-13)12(10-23-17)9-19-24(20,21)14-2-3-16-11(7-14)5-6-22-16/h1-4,7-8,10,19H,5-6,9H2",DWYFGTLOAXTVOH-UHFFFAOYSA-N,C17H14ClNO3S2,379.0104,-,-,Compound_4452,Spectra_4452
4453,NULL,CAS_RN: NULL,"1-(4-Fluorophenyl)-3-(2-methyl-1H-benzo[d]imidazol-1-yl)pyrrolidine-2,5-dione",CC1=NC2=CC=CC=C2N1C3CC(=O)N(C3=O)C4=CC=C(C=C4)F,"InChI=1S/C18H14FN3O2/c1-11-20-14-4-2-3-5-15(14)21(11)16-10-17(23)22(18(16)24)13-8-6-12(19)7-9-13/h2-9,16H,10H2,1H3",LXJOKXIOUFUPJT-UHFFFAOYSA-N,C18H14FN3O2,323.1070,-,-,Compound_4453,Spectra_4453
4454,NULL,CAS_RN: NULL,N-[(5-Chloro-1-benzothiophen-3-yl)methyl]-2-(4-chlorophenoxy)nicotinamide,C1=CC(=C(N=C1)OC2=CC=C(C=C2)Cl)C(=O)NCC3=CSC4=C3C=C(C=C4)Cl,"InChI=1S/C21H14Cl2N2O2S/c22-14-3-6-16(7-4-14)27-21-17(2-1-9-24-21)20(26)25-11-13-12-28-19-8-5-15(23)10-18(13)19/h1-10,12H,11H2,(H,25,26)",QYHBXEIVDFWXED-UHFFFAOYSA-N,C21H14Cl2N2O2S,428.0153,-,-,Compound_4454,Spectra_4454
4455,NULL,CAS_RN: NULL,"5-Methyl-2-phenyl-4-[3-phenyl-5-(2-thienylcarbonyl)-1,3,4-thiadiazol-2(3H)-ylidene]-2,4-dihydro-3H-pyrazol-3-one",CC1=NN(C(=O)C1=C2N(N=C(S2)C(=O)C3=CC=CS3)C4=CC=CC=C4)C5=CC=CC=C5,"InChI=1S/C23H16N4O2S2/c1-15-19(22(29)26(24-15)16-9-4-2-5-10-16)23-27(17-11-6-3-7-12-17)25-21(31-23)20(28)18-13-8-14-30-18/h2-14H,1H3/b23-19+",BESTURYIFDEMMG-FCDQGJHFSA-N,C23H16N4O2S2,444.0715,-,-,Compound_4455,Spectra_4455
4456,NULL,CAS_RN: NULL,"1-(4-Methoxyphenyl)-3-(1,4-thiazinan-4-yl)pyrrolidine-2,5-dione",COC1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CCSCC3,"InChI=1S/C15H18N2O3S/c1-20-12-4-2-11(3-5-12)17-14(18)10-13(15(17)19)16-6-8-21-9-7-16/h2-5,13H,6-10H2,1H3",UEKXSVMWSFWOOM-UHFFFAOYSA-N,C15H18N2O3S,306.1038,DTXSID70182645,DTXSID70182645,Compound_4456,Spectra_4456
4457,NULL,CAS_RN: NULL,"(2,5-Dimethyl-3-furyl){4-[5-(trifluoromethyl)-2-pyridinyl]piperazino}methanone",CC1=CC(=C(O1)C)C(=O)N2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F,"InChI=1S/C17H18F3N3O2/c1-11-9-14(12(2)25-11)16(24)23-7-5-22(6-8-23)15-4-3-13(10-21-15)17(18,19)20/h3-4,9-10H,5-8H2,1-2H3",KDJLOANEMKJNKP-UHFFFAOYSA-N,C17H18F3N3O2,353.1351,-,-,Compound_4457,Spectra_4457
4458,NULL,CAS_RN: NULL,"Ethyl 4-allyl-5-oxo-4,5-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate",CCOC(=O)C1=C2N(C(=O)C3=CC=CC=C3N2N=N1)CC=C,"InChI=1S/C15H14N4O3/c1-3-9-18-13-12(15(21)22-4-2)16-17-19(13)11-8-6-5-7-10(11)14(18)20/h3,5-8H,1,4,9H2,2H3",BFQYATVXJGBBLE-UHFFFAOYSA-N,C15H14N4O3,298.1066,-,-,Compound_4458,Spectra_4458
4459,NULL,CAS_RN: NULL,"1,4-Dimethyl-3-(2-thienyl)-1H-pyrazolo[3,4-b]pyridin-6-ol",Cc1cc(nc2c1c(nn2C)c3cccs3)O,"InChI=1S/C12H11N3OS/c1-7-6-9(16)13-12-10(7)11(14-15(12)2)8-4-3-5-17-8/h3-6H,1-2H3,(H,13,16)",LLJHHBOKKIUZTE-UHFFFAOYSA-N,C12H11N3OS,245.0623,DTXSID20369449,DTXSID20369449,Compound_4459,Spectra_4459
4460,NULL,CAS_RN: NULL,"5-(1-Naphthyl)-4-(3-pyridinyl)-4H-1,2,4-triazole-3-thiol",C1=CC=C2C(=C1)C=CC=C2C3=NNC(=S)N3C4=CN=CC=C4,"InChI=1S/C17H12N4S/c22-17-20-19-16(21(17)13-7-4-10-18-11-13)15-9-3-6-12-5-1-2-8-14(12)15/h1-11H,(H,20,22)",ZPPOEGKLXJWREK-UHFFFAOYSA-N,C17H12N4S,304.0783,-,-,Compound_4460,Spectra_4460
4461,NULL,CAS_RN: NULL,"N-(3-Chloro-4-morpholinophenyl)-2,5-dimethyl-3-furamide",CC1=CC(=C(O1)C)C(=O)NC2=CC(=C(C=C2)N3CCOCC3)Cl,"InChI=1S/C17H19ClN2O3/c1-11-9-14(12(2)23-11)17(21)19-13-3-4-16(15(18)10-13)20-5-7-22-8-6-20/h3-4,9-10H,5-8H2,1-2H3,(H,19,21)",GYGZOFRWARSBHX-UHFFFAOYSA-N,C17H19ClN2O3,334.1084,-,-,Compound_4461,Spectra_4461
4462,NULL,CAS_RN: NULL,3-{[2-(3-Cyano-2-pyridinyl)hydrazino]carbonyl}-2-pyrazinecarboxylic acid,C1=CC(=C(N=C1)NNC(=O)C2=NC=CN=C2C(=O)O)C#N,"InChI=1S/C12H8N6O3/c13-6-7-2-1-3-16-10(7)17-18-11(19)8-9(12(20)21)15-5-4-14-8/h1-5H,(H,16,17)(H,18,19)(H,20,21)",UBMWVSIMFDWORH-UHFFFAOYSA-N,C12H8N6O3,284.0658,-,-,Compound_4462,Spectra_4462
4463,NULL,CAS_RN: NULL,"Diethyl 2-(acetylamino)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]malonate",CCOC(=O)C(CC1=C2C(=CC(=C1)F)COCO2)(C(=O)OCC)NC(=O)C,"InChI=1S/C18H22FNO7/c1-4-25-16(22)18(20-11(3)21,17(23)26-5-2)8-12-6-14(19)7-13-9-24-10-27-15(12)13/h6-7H,4-5,8-10H2,1-3H3,(H,20,21)",IIRIQCMAXMPBHO-UHFFFAOYSA-N,C18H22FNO7,383.1380,-,-,Compound_4463,Spectra_4463
4464,NULL,CAS_RN: NULL,"1-[5-(3,5-Dichlorophenyl)-2-furyl]-3-(dimethylamino)prop-2-en-1-one",CN(C)C=CC(=O)C1=CC=C(O1)C2=CC(=CC(=C2)Cl)Cl,"InChI=1S/C15H13Cl2NO2/c1-18(2)6-5-13(19)15-4-3-14(20-15)10-7-11(16)9-12(17)8-10/h3-9H,1-2H3/b6-5+",ZBTJBFWZRQUNCN-AATRIKPKSA-N,C15H13Cl2NO2,309.0323,-,-,Compound_4464,Spectra_4464
4465,NULL,CAS_RN: NULL,"1-{[1-Isopropyl-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl]thio}-3,3-dimethylbutan-2-one",CC(C)N1C2=C(C=C(C=C2)C(F)(F)F)N=C1SCC(=O)C(C)(C)C,"InChI=1S/C17H21F3N2OS/c1-10(2)22-13-7-6-11(17(18,19)20)8-12(13)21-15(22)24-9-14(23)16(3,4)5/h6-8,10H,9H2,1-5H3",ZUGVUTBLYZKMAF-UHFFFAOYSA-N,C17H21F3N2OS,358.1327,-,-,Compound_4465,Spectra_4465
4466,NULL,CAS_RN: NULL,"N-[4-({[6-(2,6-Dichlorophenoxy)-3-pyridinyl]amino}sulfonyl)phenyl]acetamide",CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CN=C(C=C2)OC3=C(C=CC=C3Cl)Cl,"InChI=1S/C19H15Cl2N3O4S/c1-12(25)23-13-5-8-15(9-6-13)29(26,27)24-14-7-10-18(22-11-14)28-19-16(20)3-2-4-17(19)21/h2-11,24H,1H3,(H,23,25)",IRZPBKQNDLLEMA-UHFFFAOYSA-N,C19H15Cl2N3O4S,451.0160,-,-,Compound_4466,Spectra_4466
4467,NULL,CAS_RN: NULL,N-[2-Hydroxy-3-(4-methoxyphenoxy)propyl]cyclobutanecarboxamide,COC1=CC=C(C=C1)OCC(CNC(=O)C2CCC2)O,"InChI=1S/C15H21NO4/c1-19-13-5-7-14(8-6-13)20-10-12(17)9-16-15(18)11-3-2-4-11/h5-8,11-12,17H,2-4,9-10H2,1H3,(H,16,18)",DPWYKFPMXBRLNX-UHFFFAOYSA-N,C15H21NO4,279.1471,-,-,Compound_4467,Spectra_4467
4468,NULL,CAS_RN: NULL,1-Phenyl-2-{[4-(2-thienyl)-2-pyrimidinyl]sulfanyl}-1-ethanone,C1=CC=C(C=C1)C(=O)CSC2=NC=CC(=N2)C3=CC=CS3,"InChI=1S/C16H12N2OS2/c19-14(12-5-2-1-3-6-12)11-21-16-17-9-8-13(18-16)15-7-4-10-20-15/h1-10H,11H2",RQHBSNMLAGLHHN-UHFFFAOYSA-N,C16H12N2OS2,312.0391,-,-,Compound_4468,Spectra_4468
4469,NULL,CAS_RN: NULL,N-[4-(Benzyloxy)phenyl]-N'-(4-cyanobenzyl)urea,C1=CC=C(C=C1)COC2=CC=C(C=C2)NC(=O)NCC3=CC=C(C=C3)C#N,"InChI=1S/C22H19N3O2/c23-14-17-6-8-18(9-7-17)15-24-22(26)25-20-10-12-21(13-11-20)27-16-19-4-2-1-3-5-19/h1-13H,15-16H2,(H2,24,25,26)",IERFTTOEXQZMLJ-UHFFFAOYSA-N,C22H19N3O2,357.1477,-,-,Compound_4469,Spectra_4469
4470,NULL,CAS_RN: NULL,2-({[2-Acetyl-5-(tert-butyl)-3-thienyl]amino}carbonyl)benzoic acid,CC(=O)C1=C(C=C(S1)C(C)(C)C)NC(=O)C2=CC=CC=C2C(=O)O,"InChI=1S/C18H19NO4S/c1-10(20)15-13(9-14(24-15)18(2,3)4)19-16(21)11-7-5-6-8-12(11)17(22)23/h5-9H,1-4H3,(H,19,21)(H,22,23)",FQRPHLJLYPTTQW-UHFFFAOYSA-N,C18H19NO4S,345.1035,-,-,Compound_4470,Spectra_4470
4471,NULL,CAS_RN: NULL,2-Furyl(5-hydroxy-1-benzofuran-3-yl)methanone,C1=COC(=C1)C(=O)C2=COC3=C2C=C(C=C3)O,"InChI=1S/C13H8O4/c14-8-3-4-11-9(6-8)10(7-17-11)13(15)12-2-1-5-16-12/h1-7,14H",BAJVTNDELBXKDE-UHFFFAOYSA-N,C13H8O4,228.0423,-,-,Compound_4471,Spectra_4471
4472,NULL,CAS_RN: NULL,"2-Methoxy-N-{2-[1-(2-naphthyl)-1H-1,2,3,4-tetraazol-5-yl]vinyl}-5-(trifluoromethyl)aniline",COC1=C(C=C(C=C1)C(F)(F)F)NC=CC2=NN=NN2C3=CC4=CC=CC=C4C=C3,"InChI=1S/C21H16F3N5O/c1-30-19-9-7-16(21(22,23)24)13-18(19)25-11-10-20-26-27-28-29(20)17-8-6-14-4-2-3-5-15(14)12-17/h2-13,25H,1H3/b11-10+",FMIGUFAJGVNVRR-ZHACJKMWSA-N,C21H16F3N5O,411.1307,-,-,Compound_4472,Spectra_4472
4473,NULL,CAS_RN: NULL,"2-(1,3,4-Oxadiazol-2-yl)phenyl 5-methyl-1,2,3-thiadiazole-4-carboxylate",CC1=C(N=NS1)C(=O)OC2=CC=CC=C2C3=NN=CO3,"InChI=1S/C12H8N4O3S/c1-7-10(14-16-20-7)12(17)19-9-5-3-2-4-8(9)11-15-13-6-18-11/h2-6H,1H3",DVLIXQJJTQVJSO-UHFFFAOYSA-N,C12H8N4O3S,288.0317,-,-,Compound_4473,Spectra_4473
4474,NULL,CAS_RN: NULL,"N-(1,5-Dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-phenylurea",CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)NC3=CC=CC=C3,"InChI=1S/C18H18N4O2/c1-13-16(20-18(24)19-14-9-5-3-6-10-14)17(23)22(21(13)2)15-11-7-4-8-12-15/h3-12H,1-2H3,(H2,19,20,24)",MHDYKXPQKDDFFZ-UHFFFAOYSA-N,C18H18N4O2,322.1430,DTXSID70458933,DTXSID70458933,Compound_4474,Spectra_4474
4475,NULL,CAS_RN: NULL,"2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(10H-phenothiazin-10-yl)-1-ethanone",C1=CC=C2C(=C1)N=C(S2)SCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53,"InChI=1S/C21H14N2OS3/c24-20(13-25-21-22-14-7-1-4-10-17(14)27-21)23-15-8-2-5-11-18(15)26-19-12-6-3-9-16(19)23/h1-12H,13H2",WMVVRGRBAZJJRT-UHFFFAOYSA-N,C21H14N2OS3,406.0268,-,-,Compound_4475,Spectra_4475
4476,NULL,CAS_RN: NULL,"2-(2,3-Dihydro-1H-inden-2-yliden)hydrazine-1-carbothioamide",C1C(=NNC(=S)N)CC2=CC=CC=C21,"InChI=1S/C10H11N3S/c11-10(14)13-12-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2,(H3,11,13,14)",JGHCFRSOVBJGGA-UHFFFAOYSA-N,C10H11N3S,205.0674,DTXSID70648731,DTXSID70648731,Compound_4476,Spectra_4476
4477,NULL,CAS_RN: NULL,"N-Benzyl-N-(2-cyanoethyl)-N'-(2,3-dihydro-1-benzofuran-5-yl)urea",C1COC2=C1C=C(C=C2)NC(=O)N(CCC#N)CC3=CC=CC=C3,"InChI=1S/C19H19N3O2/c20-10-4-11-22(14-15-5-2-1-3-6-15)19(23)21-17-7-8-18-16(13-17)9-12-24-18/h1-3,5-8,13H,4,9,11-12,14H2,(H,21,23)",UVBKTJBCXBXKFI-UHFFFAOYSA-N,C19H19N3O2,321.1477,-,-,Compound_4477,Spectra_4477
4478,NULL,CAS_RN: NULL,5-Methyl-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-3-isoxazolecarboxamide,CC1=CC(=NO1)C(=O)NC2=CC(=NN2C)C3=CC=CC=C3,"InChI=1S/C15H14N4O2/c1-10-8-13(18-21-10)15(20)16-14-9-12(17-19(14)2)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,20)",KWAOGLZDIODQBP-UHFFFAOYSA-N,C15H14N4O2,282.1117,-,-,Compound_4478,Spectra_4478
4479,NULL,CAS_RN: NULL,"2-(3,4-Dichlorobenzoyl)-5H-[1,3,4]thiadiazolo[3,2-a]quinazolin-5-one",C1=CC=C2C(=C1)C(=O)N=C3N2N=C(S3)C(=O)C4=CC(=C(C=C4)Cl)Cl,InChI=1S/C16H7Cl2N3O2S/c17-10-6-5-8(7-11(10)18)13(22)15-20-21-12-4-2-1-3-9(12)14(23)19-16(21)24-15/h1-7H,OIZUTMBMPDDYGV-UHFFFAOYSA-N,C16H7Cl2N3O2S,374.9636,-,-,Compound_4479,Spectra_4479
4480,NULL,CAS_RN: NULL,5-[(2-Hydroxy-2-phenylethyl)amino]-5-oxo-3-phenylpentanoic acid,C1=CC=C(C=C1)C(CC(=O)NCC(C2=CC=CC=C2)O)CC(=O)O,"InChI=1S/C19H21NO4/c21-17(15-9-5-2-6-10-15)13-20-18(22)11-16(12-19(23)24)14-7-3-1-4-8-14/h1-10,16-17,21H,11-13H2,(H,20,22)(H,23,24)",QEVBFDMCNMNBMJ-UHFFFAOYSA-N,C19H21NO4,327.1471,DTXSID40430342,DTXSID40430342,Compound_4480,Spectra_4480
4481,NULL,CAS_RN: NULL,"N-(3-Chloro-4-morpholinophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide",C1CC(=O)NN=C1C(=O)NC2=CC(=C(C=C2)N3CCOCC3)Cl,"InChI=1S/C15H17ClN4O3/c16-11-9-10(1-3-13(11)20-5-7-23-8-6-20)17-15(22)12-2-4-14(21)19-18-12/h1,3,9H,2,4-8H2,(H,17,22)(H,19,21)",VNZQTEHHQLVPNE-UHFFFAOYSA-N,C15H17ClN4O3,336.0989,DTXSID80580279,DTXSID80580279,Compound_4481,Spectra_4481
4482,NULL,CAS_RN: NULL,"2-(3,4-Dimethoxyphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide",COC1=C(C=C(C=C1)CC(=O)NC2=CC=C(C=C2)C3=CN=CO3)OC,"InChI=1S/C19H18N2O4/c1-23-16-8-3-13(9-17(16)24-2)10-19(22)21-15-6-4-14(5-7-15)18-11-20-12-25-18/h3-9,11-12H,10H2,1-2H3,(H,21,22)",HQZZCEFNLIIRMQ-UHFFFAOYSA-N,C19H18N2O4,338.1267,-,-,Compound_4482,Spectra_4482
4483,NULL,CAS_RN: NULL,2-{[2-(1-Pyrrolidinyl)-5-(trifluoromethyl)anilino]carbonyl}benzoic acid,C1CCN(C1)C2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3=CC=CC=C3C(=O)O,"InChI=1S/C19H17F3N2O3/c20-19(21,22)12-7-8-16(24-9-3-4-10-24)15(11-12)23-17(25)13-5-1-2-6-14(13)18(26)27/h1-2,5-8,11H,3-4,9-10H2,(H,23,25)(H,26,27)",AZTAALUEPVXZTQ-UHFFFAOYSA-N,C19H17F3N2O3,378.1191,-,-,Compound_4483,Spectra_4483
4484,NULL,CAS_RN: NULL,2-(4-Chlorobenzoyl)-3-{[1-(4-chlorophenyl)-1-methyl-1-oxo-λ6-sulfanylidene]amino}acrylonitrile,CS(=NC=C(C#N)C(=O)C1=CC=C(C=C1)Cl)(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C17H12Cl2N2O2S/c1-24(23,16-8-6-15(19)7-9-16)21-11-13(10-20)17(22)12-2-4-14(18)5-3-12/h2-9,11H,1H3/b13-11+",ULEPSQCXGCIFKR-ACCUITESSA-N,C17H12Cl2N2O2S,377.9997,-,-,Compound_4484,Spectra_4484
4485,NULL,CAS_RN: NULL,2-[2-(2-Cyano-3-fluoroanilino)-2-oxoethoxy]acetic acid,C1=CC(=C(C(=C1)F)C#N)NC(=O)COCC(=O)O,"InChI=1S/C11H9FN2O4/c12-8-2-1-3-9(7(8)4-13)14-10(15)5-18-6-11(16)17/h1-3H,5-6H2,(H,14,15)(H,16,17)",NVOBWMGWRSZQSN-UHFFFAOYSA-N,C11H9FN2O4,252.0546,-,-,Compound_4485,Spectra_4485
4486,NULL,CAS_RN: NULL,"1,3-Benzodioxole-4-carbaldehyde O-{[5-(2-naphthyl)-1,3,4-oxadiazol-2-yl]methyl}oxime",C1OC2=CC=CC(=C2O1)C=NOCC3=NN=C(O3)C4=CC5=CC=CC=C5C=C4,"InChI=1S/C21H15N3O4/c1-2-5-15-10-16(9-8-14(15)4-1)21-24-23-19(28-21)12-27-22-11-17-6-3-7-18-20(17)26-13-25-18/h1-11H,12-13H2/b22-11+",OZHYRDCLPSPGOM-SSDVNMTOSA-N,C21H15N3O4,373.1063,-,-,Compound_4486,Spectra_4486
4487,NULL,CAS_RN: NULL,N-Cyclohexyl-N-methyl-5-(2-pyridinyl)-2-thiophenesulfonamide,CN(C1CCCCC1)S(=O)(=O)C2=CC=C(S2)C3=CC=CC=N3,"InChI=1S/C16H20N2O2S2/c1-18(13-7-3-2-4-8-13)22(19,20)16-11-10-15(21-16)14-9-5-6-12-17-14/h5-6,9-13H,2-4,7-8H2,1H3",ZOXPTDZGTVHLDO-UHFFFAOYSA-N,C16H20N2O2S2,336.0966,-,-,Compound_4487,Spectra_4487
4488,NULL,CAS_RN: NULL,"2-(4-Chlorophenyl)-2-oxoethyl N,N-dimethylcarbamodithioate",CN(C)C(=S)SCC(=O)C1=CC=C(C=C1)Cl,"InChI=1S/C11H12ClNOS2/c1-13(2)11(15)16-7-10(14)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3",MERMCWRIKDJYCI-UHFFFAOYSA-N,C11H12ClNOS2,273.0049,-,-,Compound_4488,Spectra_4488
4489,NULL,CAS_RN: NULL,"Ethyl 6-methyl-2-[(4-toluidinocarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate",CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)NC3=CC=C(C=C3)C,"InChI=1S/C20H24N2O3S/c1-4-25-19(23)17-15-10-7-13(3)11-16(15)26-18(17)22-20(24)21-14-8-5-12(2)6-9-14/h5-6,8-9,13H,4,7,10-11H2,1-3H3,(H2,21,22,24)",VHQBOMFTTURNQM-UHFFFAOYSA-N,C20H24N2O3S,372.1508,-,-,Compound_4489,Spectra_4489
4490,NULL,CAS_RN: NULL,"6-Benzyl-2-(tert-butyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione",CC(C)(C)c1cc2[nH]c3c(c(=O)n2n1)CN(C3=O)Cc4ccccc4,"InChI=1S/C19H20N4O2/c1-19(2,3)14-9-15-20-16-13(17(24)23(15)21-14)11-22(18(16)25)10-12-7-5-4-6-8-12/h4-9,20H,10-11H2,1-3H3",ISJQOUBAAIQUFV-UHFFFAOYSA-N,C19H20N4O2,336.1586,-,-,Compound_4490,Spectra_4490
4491,NULL,CAS_RN: NULL,"5-Methyl-7-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-phenyl[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione",CC1=NC2=C(C(=N1)SC3=NN=C(N3C)C4=CC=CC=C4)SC(=S)N2C5=CC=CC=C5,"InChI=1S/C21H16N6S3/c1-13-22-18-16(29-21(28)27(18)15-11-7-4-8-12-15)19(23-13)30-20-25-24-17(26(20)2)14-9-5-3-6-10-14/h3-12H,1-2H3",VBGHZVSQWJVECB-UHFFFAOYSA-N,C21H16N6S3,448.0599,-,-,Compound_4491,Spectra_4491
4492,NULL,CAS_RN: NULL,"N-Benzyl-N-isopropyl-4-methyl-1,2,3-thiadiazole-5-carboxamide",CC1=C(SN=N1)C(=O)N(CC2=CC=CC=C2)C(C)C,"InChI=1S/C14H17N3OS/c1-10(2)17(9-12-7-5-4-6-8-12)14(18)13-11(3)15-16-19-13/h4-8,10H,9H2,1-3H3",ZENNPRLFFLOUAU-UHFFFAOYSA-N,C14H17N3OS,275.1092,-,-,Compound_4492,Spectra_4492
4493,NULL,CAS_RN: NULL,"2-Furaldehyde N-(3-allyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7-yl)hydrazone",C=CCN1C2=C(C(=NC=N2)NN=CC3=CC=CO3)SC1=S,"InChI=1S/C13H11N5OS2/c1-2-5-18-12-10(21-13(18)20)11(14-8-15-12)17-16-7-9-4-3-6-19-9/h2-4,6-8H,1,5H2,(H,14,15,17)/b16-7+",YMFYAZJJOPKSPN-FRKPEAEDSA-N,C13H11N5OS2,317.0405,-,-,Compound_4493,Spectra_4493
4494,NULL,CAS_RN: NULL,Ethyl 1-[(5-{[(4-chlorobenzoyl)amino]methyl}-2-thienyl)sulfonyl]-4-piperidinecarboxylate,CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)CNC(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C20H23ClN2O5S2/c1-2-28-20(25)15-9-11-23(12-10-15)30(26,27)18-8-7-17(29-18)13-22-19(24)14-3-5-16(21)6-4-14/h3-8,15H,2,9-13H2,1H3,(H,22,24)",DXVCHSGIWWLURF-UHFFFAOYSA-N,C20H23ClN2O5S2,470.0737,-,-,Compound_4494,Spectra_4494
4495,81448488,CAS_RN: 81448-48-8,"Ethyl 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylate",CCOC(=O)C1=C(N=C2N1C=CC(=C2)C)C,"InChI=1S/C12H14N2O2/c1-4-16-12(15)11-9(3)13-10-7-8(2)5-6-14(10)11/h5-7H,4H2,1-3H3",CQNUHMHESISBRX-UHFFFAOYSA-N,C12H14N2O2,218.1055,-,-,Compound_4495,Spectra_4495
4496,NULL,CAS_RN: NULL,"2-(tert-Butyl)-8-[(3,4-dichlorobenzyl)oxy]imidazo[1,2-a]pyridine",CC(C)(C)C1=CN2C=CC=C(C2=N1)OCC3=CC(=C(C=C3)Cl)Cl,"InChI=1S/C18H18Cl2N2O/c1-18(2,3)16-10-22-8-4-5-15(17(22)21-16)23-11-12-6-7-13(19)14(20)9-12/h4-10H,11H2,1-3H3",XRQCWTQXILOEGL-UHFFFAOYSA-N,C18H18Cl2N2O,348.0796,-,-,Compound_4496,Spectra_4496
4497,NULL,CAS_RN: NULL,"2,3-Bis(acetyloxy)-4-anilino-1-[1,2-bis(acetyloxy)ethyl]-4-oxobutyl acetate",CC(=O)OCC(C(C(C(C(=O)NC1=CC=CC=C1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,"InChI=1S/C22H27NO11/c1-12(24)30-11-18(31-13(2)25)19(32-14(3)26)20(33-15(4)27)21(34-16(5)28)22(29)23-17-9-7-6-8-10-17/h6-10,18-21H,11H2,1-5H3,(H,23,29)",UOVCYSVLSRDMIY-UHFFFAOYSA-N,C22H27NO11,481.1584,-,-,Compound_4497,Spectra_4497
4498,NULL,CAS_RN: NULL,"tert-Butyl 4-[(pyridin-3-ylamino)carbothioyl]-1,4-diazepane-1-carboxylate",CC(C)(C)OC(=O)N1CCCN(CC1)C(=S)NC2=CN=CC=C2,"InChI=1S/C16H24N4O2S/c1-16(2,3)22-15(21)20-9-5-8-19(10-11-20)14(23)18-13-6-4-7-17-12-13/h4,6-7,12H,5,8-11H2,1-3H3,(H,18,23)",ZOUZVMDSUDWJSC-UHFFFAOYSA-N,C16H24N4O2S,336.1620,-,-,Compound_4498,Spectra_4498
4499,50113,CAS_RN: 50-11-3,Metharbital,CCC1(C(=O)NC(=O)N(C1=O)C)CC,"InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)",FWJKNZONDWOGMI-UHFFFAOYSA-N,C9H14N2O3,198.1004,-,-,Compound_4499,Spectra_4499
4500,NULL,CAS_RN: NULL,"2,6-Bis[(2-hydroxyethyl)amino]-3-nitrobenzonitrile",c1cc(c(c(C#N)c1NCCO)NCCO)N(=O)=O,"InChI=1S/C11H14N4O4/c12-7-8-9(13-3-5-16)1-2-10(15(18)19)11(8)14-4-6-17/h1-2,13-14,16-17H,3-6H2",QGBZZLLYHLIVEP-UHFFFAOYSA-N,C11H14N4O4,266.1015,-,-,Compound_4500,Spectra_4500
4501,NULL,CAS_RN: NULL,2-[(2-{[(Benzyloxy)carbonyl]amino}-3-methylpentanoyl)amino]acetic acid,CCC(C)C(C(=O)NCC(=O)O)NC(=O)OCC1=CC=CC=C1,"InChI=1S/C16H22N2O5/c1-3-11(2)14(15(21)17-9-13(19)20)18-16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)",RWAYODJQGJVQGX-UHFFFAOYSA-N,C16H22N2O5,322.1529,-,-,Compound_4501,Spectra_4501
4502,23092173,CAS_RN: 23092-17-3,Halazepam,C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CC(F)(F)F,"InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2",WYCLKVQLVUQKNZ-UHFFFAOYSA-N,C17H12ClF3N2O,352.0590,-,-,Compound_4502,Spectra_4502
4503,NULL,CAS_RN: NULL,"O1-{[5-(3-Thienyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(trifluoromethyl)benzene-1-carbohydroximamide",C1=CC(=CC=C1C(=NOCC2=NOC(=N2)C3=CSC=C3)N)C(F)(F)F,"InChI=1S/C15H11F3N4O2S/c16-15(17,18)11-3-1-9(2-4-11)13(19)22-23-7-12-20-14(24-21-12)10-5-6-25-8-10/h1-6,8H,7H2,(H2,19,22)",OAEDZFKIVXSWLC-UHFFFAOYSA-N,C15H11F3N4O2S,368.0555,-,-,Compound_4503,Spectra_4503
4504,NULL,CAS_RN: NULL,"2-[(2-Oxo-2-{4-[4-(trifluoromethyl)-2-pyrimidinyl]-1,4-diazepan-1-yl}ethyl)sulfanyl]acetic acid",C1CN(CCN(C1)C(=O)CSCC(=O)O)C2=NC=CC(=N2)C(F)(F)F,"InChI=1S/C14H17F3N4O3S/c15-14(16,17)10-2-3-18-13(19-10)21-5-1-4-20(6-7-21)11(22)8-25-9-12(23)24/h2-3H,1,4-9H2,(H,23,24)",SUCWPEPAYNPBKK-UHFFFAOYSA-N,C14H17F3N4O3S,378.0973,-,-,Compound_4504,Spectra_4504
4505,NULL,CAS_RN: NULL,2-[(4-Chlorophenyl)sulfonyl]-3-piperidinoacrylonitrile,C1CCN(CC1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C14H15ClN2O2S/c15-12-4-6-13(7-5-12)20(18,19)14(10-16)11-17-8-2-1-3-9-17/h4-7,11H,1-3,8-9H2/b14-11+",VWPISDGKZOXAIT-SDNWHVSQSA-N,C14H15ClN2O2S,310.0543,-,-,Compound_4505,Spectra_4505
4506,NULL,CAS_RN: NULL,N-Bicyclo[2.2.1]hept-2-yl-N'-[1-(hydroxymethyl)propyl]thiourea,CCC(CO)NC(=S)NC1CC2CCC1C2,"InChI=1S/C12H22N2OS/c1-2-10(7-15)13-12(16)14-11-6-8-3-4-9(11)5-8/h8-11,15H,2-7H2,1H3,(H2,13,14,16)",YQMXYJDDIUYATG-UHFFFAOYSA-N,C12H22N2OS,242.1453,-,-,Compound_4506,Spectra_4506
4507,56291,CAS_RN: 56-29-1,Hexobarbital,CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",UYXAWHWODHRRMR-UHFFFAOYSA-N,C12H16N2O3,236.1161,-,-,Compound_4507,Spectra_4507
4508,NULL,CAS_RN: NULL,2-[1-(2-Oxo-2-{[3-(trifluoromethyl)benzyl]amino}ethyl)cyclohexyl]acetic acid,C1CCC(CC1)(CC(=O)NCC2=CC(=CC=C2)C(F)(F)F)CC(=O)O,"InChI=1S/C18H22F3NO3/c19-18(20,21)14-6-4-5-13(9-14)12-22-15(23)10-17(11-16(24)25)7-2-1-3-8-17/h4-6,9H,1-3,7-8,10-12H2,(H,22,23)(H,24,25)",SCEMBCXUGREEPL-UHFFFAOYSA-N,C18H22F3NO3,357.1552,-,-,Compound_4508,Spectra_4508
4509,NULL,CAS_RN: NULL,N4-[2-(Acetylamino)-5-methoxyphenyl]-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide,CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3=C(C=CC(=C3)OC)NC(=O)C,"InChI=1S/C20H18ClN3O4/c1-11-18(19(24-28-11)14-6-4-5-7-15(14)21)20(26)23-17-10-13(27-3)8-9-16(17)22-12(2)25/h4-10H,1-3H3,(H,22,25)(H,23,26)",DHJVGCLUURTIGR-UHFFFAOYSA-N,C20H18ClN3O4,399.0986,-,-,Compound_4509,Spectra_4509
4510,NULL,CAS_RN: NULL,"2-[2-(3,4,5-Trimethoxybenzylidene)hydrazono]-1,3-thiazolan-4-one",COC1=CC(=CC(=C1OC)OC)C=NNC2=NC(=O)CS2,"InChI=1S/C13H15N3O4S/c1-18-9-4-8(5-10(19-2)12(9)20-3)6-14-16-13-15-11(17)7-21-13/h4-6H,7H2,1-3H3,(H,15,16,17)/b14-6+",FTTJVOUPARAIBB-MKMNVTDBSA-N,C13H15N3O4S,309.0783,-,-,Compound_4510,Spectra_4510
4511,86544,CAS_RN: 86-54-4,Hydralazine,C1=CC=C2C(=C1)C=NN=C2NN,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",RPTUSVTUFVMDQK-UHFFFAOYSA-N,C8H8N4,160.0749,-,-,Compound_4511,Spectra_4511
4512,NULL,CAS_RN: NULL,2-[3-(4-Phenylpiperazino)propoxy]benzamide,C1CN(CCN1CCCOC2=CC=CC=C2C(=O)N)C3=CC=CC=C3,"InChI=1S/C20H25N3O2/c21-20(24)18-9-4-5-10-19(18)25-16-6-11-22-12-14-23(15-13-22)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H2,21,24)",GBSHKERFECNDBW-UHFFFAOYSA-N,C20H25N3O2,339.1947,-,-,Compound_4512,Spectra_4512
4513,NULL,CAS_RN: NULL,2-{2-[(4-Fluoro-1-methyl-1H-indazol-3-yl)amino]-2-oxoethoxy}acetic acid,CN1C2=C(C(=CC=C2)F)C(=N1)NC(=O)COCC(=O)O,"InChI=1S/C12H12FN3O4/c1-16-8-4-2-3-7(13)11(8)12(15-16)14-9(17)5-20-6-10(18)19/h2-4H,5-6H2,1H3,(H,18,19)(H,14,15,17)",YTZSVVFDQXTART-UHFFFAOYSA-N,C12H12FN3O4,281.0812,DTXSID10365718,DTXSID10365718,Compound_4513,Spectra_4513
4514,NULL,CAS_RN: NULL,"N2-[5-Phenyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide",C1=CC=C(C=C1)C2=C(N=C(S2)NC(=O)C3=CC=CS3)C(F)(F)F,"InChI=1S/C15H9F3N2OS2/c16-15(17,18)12-11(9-5-2-1-3-6-9)23-14(19-12)20-13(21)10-7-4-8-22-10/h1-8H,(H,19,20,21)",AHLPEWBLLUQGPA-UHFFFAOYSA-N,C15H9F3N2OS2,354.0108,DTXSID80384552,DTXSID80384552,Compound_4514,Spectra_4514
4515,NULL,CAS_RN: NULL,2-Benzyl-2-azabicyclo[2.2.1]heptane-6-carbonitrile,C1C2CC(C1C#N)N(C2)CC3=CC=CC=C3,"InChI=1S/C14H16N2/c15-8-13-6-12-7-14(13)16(10-12)9-11-4-2-1-3-5-11/h1-5,12-14H,6-7,9-10H2",HOUVLOCPFWAEHZ-UHFFFAOYSA-N,C14H16N2,212.1313,-,-,Compound_4515,Spectra_4515
4516,NULL,CAS_RN: NULL,Hydromorphinol,CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O,"InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1",AABLHGPVOULICI-BRJGLHKUSA-N,C17H21NO4,303.1471,-,-,Compound_4516,Spectra_4516
4517,NULL,CAS_RN: NULL,2-Hydroxy-4-(4-methoxyphenyl)-6-phenylnicotinonitrile,COC1=CC=C(C=C1)C2=C(C(=O)NC(=C2)C3=CC=CC=C3)C#N,"InChI=1S/C19H14N2O2/c1-23-15-9-7-13(8-10-15)16-11-18(14-5-3-2-4-6-14)21-19(22)17(16)12-20/h2-11H,1H3,(H,21,22)",KASNPOYHLFNPSI-UHFFFAOYSA-N,C19H14N2O2,302.1055,-,-,Compound_4517,Spectra_4517
4518,NULL,CAS_RN: NULL,N'2-[3-(Trifluoromethyl)benzoyl]-3-aminopyrazine-2-carbohydrazide,C1=CC(=CC(=C1)C(F)(F)F)C(=O)NNC(=O)C2=NC=CN=C2N,"InChI=1S/C13H10F3N5O2/c14-13(15,16)8-3-1-2-7(6-8)11(22)20-21-12(23)9-10(17)19-5-4-18-9/h1-6H,(H2,17,19)(H,20,22)(H,21,23)",JMFPBCBLOVRSJS-UHFFFAOYSA-N,C13H10F3N5O2,325.0787,-,-,Compound_4518,Spectra_4518
4519,NULL,CAS_RN: NULL,"2-Methyl-N'-({[3-(trifluoromethyl)anilino]carbonyl}oxy)-1,3-thiazole-4-carboximidamide",CC1=NC(=CS1)C(=NOC(=O)NC2=CC=CC(=C2)C(F)(F)F)N,"InChI=1S/C13H11F3N4O2S/c1-7-18-10(6-23-7)11(17)20-22-12(21)19-9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H2,17,20)(H,19,21)",WCYBNIFSQSHVKO-UHFFFAOYSA-N,C13H11F3N4O2S,344.0555,-,-,Compound_4519,Spectra_4519
4520,15687271,CAS_RN: 15687-27-1,Ibuprofen,CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)",HEFNNWSXXWATRW-UHFFFAOYSA-N,C13H18O2,206.1307,-,-,Compound_4520,Spectra_4520
4521,NULL,CAS_RN: NULL,"N2,N2-Diethyl-5-{5-[(diethylamino)sulfonyl]-2-thienyl}thiophene-2-sulfonamide",CCN(CC)S(=O)(=O)C1=CC=C(S1)C2=CC=C(S2)S(=O)(=O)N(CC)CC,"InChI=1S/C16H24N2O4S4/c1-5-17(6-2)25(19,20)15-11-9-13(23-15)14-10-12-16(24-14)26(21,22)18(7-3)8-4/h9-12H,5-8H2,1-4H3",DQKXSNSENLQSRW-UHFFFAOYSA-N,C16H24N2O4S4,436.0619,-,-,Compound_4521,Spectra_4521
4522,NULL,CAS_RN: NULL,"2-Pyridinecarbaldehyde N-(4-amino-6-methyl-1,3,5-triazin-2-yl)hydrazone",CC1=NC(=NC(=N1)NN=CC2=CC=CC=N2)N,"InChI=1S/C10H11N7/c1-7-14-9(11)16-10(15-7)17-13-6-8-4-2-3-5-12-8/h2-6H,1H3,(H3,11,14,15,16,17)/b13-6+",WDDQRRKGTBKYBP-AWNIVKPZSA-N,C10H11N7,229.1076,-,-,Compound_4522,Spectra_4522
4523,NULL,CAS_RN: NULL,"N2-(2-Chlorophenyl)-4-(5-methyl-3-phenylisoxazol-4-yl)-1,3-thiazol-2-amine",CC1=C(C(=NO1)C2=CC=CC=C2)C3=CSC(=N3)NC4=CC=CC=C4Cl,"InChI=1S/C19H14ClN3OS/c1-12-17(18(23-24-12)13-7-3-2-4-8-13)16-11-25-19(22-16)21-15-10-6-5-9-14(15)20/h2-11H,1H3,(H,21,22)",DSNXYXBRCMXCHA-UHFFFAOYSA-N,C19H14ClN3OS,367.0546,-,-,Compound_4523,Spectra_4523
4524,NULL,CAS_RN: NULL,"N1-Phenyl-2-{2-[2,6-dimethyl-4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)phenoxy]acetyl}hydrazine-1-carboxamide",CC1=CC(=CC(=C1OCC(=O)NNC(=O)NC2=CC=CC=C2)C)C3=NN(C(=O)C4=CC=CC=C43)C,"InChI=1S/C26H25N5O4/c1-16-13-18(23-20-11-7-8-12-21(20)25(33)31(3)30-23)14-17(2)24(16)35-15-22(32)28-29-26(34)27-19-9-5-4-6-10-19/h4-14H,15H2,1-3H3,(H,28,32)(H2,27,29,34)",SHEKXKTZMMCQBJ-UHFFFAOYSA-N,C26H25N5O4,471.1907,-,-,Compound_4524,Spectra_4524
4525,NULL,CAS_RN: NULL,"3-({[5-(2-Fluorophenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-5-(methylthio)-1,3,4-thiadiazole-2(3H)-thione",CSC1=NN(C(=S)S1)CSC2=NNC(=N2)C3=CC=CC=C3F,"InChI=1S/C12H10FN5S4/c1-20-11-17-18(12(19)22-11)6-21-10-14-9(15-16-10)7-4-2-3-5-8(7)13/h2-5H,6H2,1H3,(H,14,15,16)",YUFZMVHOTBVOIU-UHFFFAOYSA-N,C12H10FN5S4,370.9803,-,-,Compound_4525,Spectra_4525
4526,NULL,CAS_RN: NULL,Laudanosine,CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC,"InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3",KGPAYJZAMGEDIQ-UHFFFAOYSA-N,C21H27NO4,357.1940,DTXSID10384429,DTXSID10384429,Compound_4526,Spectra_4526
4527,NULL,CAS_RN: NULL,N1-Cyclohexyl-2-(2-cyanoacetyl)hydrazine-1-carbothioamide,C1CCC(CC1)NC(=S)NNC(=O)CC#N,"InChI=1S/C10H16N4OS/c11-7-6-9(15)13-14-10(16)12-8-4-2-1-3-5-8/h8H,1-6H2,(H,13,15)(H2,12,14,16)",MUPBSNIPOIWRTQ-UHFFFAOYSA-N,C10H16N4OS,240.1045,-,-,Compound_4527,Spectra_4527
4528,NULL,CAS_RN: NULL,"3-(1-Naphthyl)-1,5-diphenylpentane-1,5-dione",C1=CC=C(C=C1)C(=O)CC(CC(=O)C2=CC=CC=C2)C3=CC=CC4=CC=CC=C43,"InChI=1S/C27H22O2/c28-26(21-11-3-1-4-12-21)18-23(19-27(29)22-13-5-2-6-14-22)25-17-9-15-20-10-7-8-16-24(20)25/h1-17,23H,18-19H2",PEWLTDUUFIBEBG-UHFFFAOYSA-N,C27H22O2,378.1620,-,-,Compound_4528,Spectra_4528
4529,NULL,CAS_RN: NULL,Lurasidone,C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O,"InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2",PQXKDMSYBGKCJA-UHFFFAOYSA-N,C28H36N4O2S,492.2559,-,-,Compound_4529,Spectra_4529
4530,175137209,CAS_RN: 175137-20-9,3-(4-Fluorophenyl)-5-(methylthio)-1H-pyrazole,CSC1=NNC(=C1)C2=CC=C(C=C2)F,"InChI=1S/C10H9FN2S/c1-14-10-6-9(12-13-10)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)",ZDFTZMJWTJLPRE-UHFFFAOYSA-N,C10H9FN2S,208.0470,-,-,Compound_4530,Spectra_4530
4531,NULL,CAS_RN: NULL,"N1-Allyl-2-({4-methyl-5-[(2-thienylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide",CN1C(=NN=C1SCC(=O)NCC=C)CSC2=CC=CS2,"InChI=1S/C13H16N4OS3/c1-3-6-14-11(18)9-21-13-16-15-10(17(13)2)8-20-12-5-4-7-19-12/h3-5,7H,1,6,8-9H2,2H3,(H,14,18)",BTXVACWIZORWNM-UHFFFAOYSA-N,C13H16N4OS3,340.0486,-,-,Compound_4531,Spectra_4531
4532,NULL,CAS_RN: NULL,"N1-{2-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridyl}-2-[(4-chlorophenyl)thio]acetamide",CC1=C2CCCC2=C(C=C1)OC3=C(C=CC=N3)NC(=O)CSC4=CC=C(C=C4)Cl,"InChI=1S/C23H21ClN2O2S/c1-15-7-12-21(19-5-2-4-18(15)19)28-23-20(6-3-13-25-23)26-22(27)14-29-17-10-8-16(24)9-11-17/h3,6-13H,2,4-5,14H2,1H3,(H,26,27)",XWZUOTGKAKQFPQ-UHFFFAOYSA-N,C23H21ClN2O2S,424.1012,-,-,Compound_4532,Spectra_4532
4533,NULL,CAS_RN: NULL,"3,4-Dichloro-N-{4-[4-(2-methoxyphenyl)piperazino]butyl}benzenesulfonamide",COC1=CC=CC=C1N2CCN(CC2)CCCCNS(=O)(=O)C3=CC(=C(C=C3)Cl)Cl,"InChI=1S/C21H27Cl2N3O3S/c1-29-21-7-3-2-6-20(21)26-14-12-25(13-15-26)11-5-4-10-24-30(27,28)17-8-9-18(22)19(23)16-17/h2-3,6-9,16,24H,4-5,10-15H2,1H3",JKSULBQNGLIACU-UHFFFAOYSA-N,C21H27Cl2N3O3S,471.1150,DTXSID90350546,DTXSID90350546,Compound_4533,Spectra_4533
4534,NULL,CAS_RN: NULL,"N1-[3-(Trifluoromethyl)phenyl]-2-[(5-methyl-4-phenyl-1,3-oxazol-2-yl)carbonyl]hydrazine-1-carboxamide",CC1=C(N=C(O1)C(=O)NNC(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC=CC=C3,"InChI=1S/C19H15F3N4O3/c1-11-15(12-6-3-2-4-7-12)24-17(29-11)16(27)25-26-18(28)23-14-9-5-8-13(10-14)19(20,21)22/h2-10H,1H3,(H,25,27)(H2,23,26,28)",APKVHXZQANIVGW-UHFFFAOYSA-N,C19H15F3N4O3,404.1096,-,-,Compound_4534,Spectra_4534
4535,NULL,CAS_RN: NULL,3-[({[5-Methyl-2-(trifluoromethyl)-3-furyl]amino}carbonyl)amino]benzenesulfonamide,CC1=CC(=C(O1)C(F)(F)F)NC(=O)NC2=CC(=CC=C2)S(=O)(=O)N,"InChI=1S/C13H12F3N3O4S/c1-7-5-10(11(23-7)13(14,15)16)19-12(20)18-8-3-2-4-9(6-8)24(17,21)22/h2-6H,1H3,(H2,17,21,22)(H2,18,19,20)",GFYKVDUIXILLAV-UHFFFAOYSA-N,C13H12F3N3O4S,363.0501,DTXSID20281172,DTXSID20281172,Compound_4535,Spectra_4535
4536,NULL,CAS_RN: NULL,"3-[(3-Amino-1H-1,2,4-triazol-5-yl)amino]azepan-2-one",C1CCNC(=O)C(C1)NC2=NNC(=N2)N,"InChI=1S/C8H14N6O/c9-7-12-8(14-13-7)11-5-3-1-2-4-10-6(5)15/h5H,1-4H2,(H,10,15)(H4,9,11,12,13,14)",HCQGCDGUHVAKKY-UHFFFAOYSA-N,C8H14N6O,210.1229,-,-,Compound_4536,Spectra_4536
4537,NULL,CAS_RN: NULL,N1-(3-Methoxyphenyl)-2-(4-nitrophenyl)hydrazine-1-carbothioamide,COc1cccc(c1)N=C(NNc1ccc(cc1)N(=O)=O)S,"InChI=1S/C14H14N4O3S/c1-21-13-4-2-3-11(9-13)15-14(22)17-16-10-5-7-12(8-6-10)18(19)20/h2-9,16H,1H3,(H2,15,17,22)",NHOBAHXTCGRBSR-UHFFFAOYSA-N,C14H14N4O3S,318.0787,DTXSID6023280,DTXSID6023280,Compound_4537,Spectra_4537
4538,NULL,CAS_RN: NULL,Methapyrilene,CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2,"InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3",HNJJXZKZRAWDPF-UHFFFAOYSA-N,C14H19N3S,261.1300,-,-,Compound_4538,Spectra_4538
4539,NULL,CAS_RN: NULL,3-[1-(2-Carboxyethyl)-1H-benzo[d]imidazol-2-yl]propanoic acid,C1=CC=C2C(=C1)N=C(N2CCC(=O)O)CCC(=O)O,"InChI=1S/C13H14N2O4/c16-12(17)6-5-11-14-9-3-1-2-4-10(9)15(11)8-7-13(18)19/h1-4H,5-8H2,(H,16,17)(H,18,19)",HIYOVKINRUARBW-UHFFFAOYSA-N,C13H14N2O4,262.0954,-,-,Compound_4539,Spectra_4539
4540,NULL,CAS_RN: NULL,"N1-(3-{[(3,4-Dichloroanilino)carbothioyl]amino}-4-methylphenyl)acetamide",CC1=C(C=C(C=C1)NC(=O)C)NC(=S)NC2=CC(=C(C=C2)Cl)Cl,"InChI=1S/C16H15Cl2N3OS/c1-9-3-4-12(19-10(2)22)8-15(9)21-16(23)20-11-5-6-13(17)14(18)7-11/h3-8H,1-2H3,(H,19,22)(H2,20,21,23)",ZWANPRVMNGGNCI-UHFFFAOYSA-N,C16H15Cl2N3OS,367.0313,DTXSID5023118,DTXSID5023118,Compound_4540,Spectra_4540
4541,NULL,CAS_RN: NULL,3-[2-(3-Phenoxyphenyl)acetyl]benzonitrile,C1=CC=C(C=C1)OC2=CC=CC(=C2)CC(=O)C3=CC=CC(=C3)C#N,"InChI=1S/C21H15NO2/c22-15-17-7-4-8-18(12-17)21(23)14-16-6-5-11-20(13-16)24-19-9-2-1-3-10-19/h1-13H,14H2",CMMDWFJQYJTCHH-UHFFFAOYSA-N,C21H15NO2,313.1103,-,-,Compound_4541,Spectra_4541
4542,NULL,CAS_RN: NULL,"3-[4-(Trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carbohydrazide",C1=CC(=CC=C1C2=NOC(=N2)C(=O)NN)OC(F)(F)F,"InChI=1S/C10H7F3N4O3/c11-10(12,13)19-6-3-1-5(2-4-6)7-15-9(20-17-7)8(18)16-14/h1-4H,14H2,(H,16,18)",YRNKLMFDYOTVIN-UHFFFAOYSA-N,C10H7F3N4O3,288.0470,-,-,Compound_4542,Spectra_4542
4543,NULL,CAS_RN: NULL,Ethyl 1-{3-[(2-thienylcarbonyl)amino]benzyl}piperidine-4-carboxylate,CCOC(=O)C1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3=CC=CS3,"InChI=1S/C20H24N2O3S/c1-2-25-20(24)16-8-10-22(11-9-16)14-15-5-3-6-17(13-15)21-19(23)18-7-4-12-26-18/h3-7,12-13,16H,2,8-11,14H2,1H3,(H,21,23)",NMMFZLTWQXIBLB-UHFFFAOYSA-N,C20H24N2O3S,372.1508,-,-,Compound_4543,Spectra_4543
4544,NULL,CAS_RN: NULL,"3-{[4-(2-Thienylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrazinecarboxylic acid",C1CN(CCN(C1)C(=O)C2=NC=CN=C2C(=O)O)C(=O)C3=CC=CS3,"InChI=1S/C16H16N4O4S/c21-14(11-3-1-10-25-11)19-6-2-7-20(9-8-19)15(22)12-13(16(23)24)18-5-4-17-12/h1,3-5,10H,2,6-9H2,(H,23,24)",IINMPKWQIARZIZ-UHFFFAOYSA-N,C16H16N4O4S,360.0892,-,-,Compound_4544,Spectra_4544
4545,NULL,CAS_RN: NULL,"Ethyl 2-{[3-methyl-6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-2-yl]thio}acetate",CCOC(=O)CSC1=NC2=C(N1C)N=CC(=C2)C(F)(F)F,"InChI=1S/C12H12F3N3O2S/c1-3-20-9(19)6-21-11-17-8-4-7(12(13,14)15)5-16-10(8)18(11)2/h4-5H,3,6H2,1-2H3",SBZJQYIQBBWHEK-UHFFFAOYSA-N,C12H12F3N3O2S,319.0602,DTXSID9023122,DTXSID9023122,Compound_4545,Spectra_4545
4546,NULL,CAS_RN: NULL,"N'1-(3,4,5-Trimethoxybenzylidene)-2-(5-morpholino-2H-1,2,3,4-tetraazol-2-yl)propanohydrazide",CC(C(=O)NN=CC1=CC(=C(C(=C1)OC)OC)OC)N2N=C(N=N2)N3CCOCC3,"InChI=1S/C18H25N7O5/c1-12(25-22-18(21-23-25)24-5-7-30-8-6-24)17(26)20-19-11-13-9-14(27-2)16(29-4)15(10-13)28-3/h9-12H,5-8H2,1-4H3,(H,20,26)/b19-11+",GKVZXNGTPWCXNQ-YBFXNURJSA-N,C18H25N7O5,419.1917,-,-,Compound_4546,Spectra_4546
4547,NULL,CAS_RN: NULL,3-Benzo[b]furan-2-yl-2-(2-pyridylsulfonyl)acrylonitrile,C1=CC=C2C(=C1)C=C(O2)C=C(C#N)S(=O)(=O)C3=CC=CC=N3,"InChI=1S/C16H10N2O3S/c17-11-14(22(19,20)16-7-3-4-8-18-16)10-13-9-12-5-1-2-6-15(12)21-13/h1-10H/b14-10+",BAFOSINEXFQCIY-GXDHUFHOSA-N,C16H10N2O3S,310.0412,-,-,Compound_4547,Spectra_4547
4548,NULL,CAS_RN: NULL,Ethyl 3-[(4-methylphenyl)sulfonyl]-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate,CCOC(=O)C1CC2CN(CC(C1)C2=O)S(=O)(=O)C3=CC=C(C=C3)C,"InChI=1S/C18H23NO5S/c1-3-24-18(21)13-8-14-10-19(11-15(9-13)17(14)20)25(22,23)16-6-4-12(2)5-7-16/h4-7,13-15H,3,8-11H2,1-2H3",IYNUVJINQWFTIF-UHFFFAOYSA-N,C18H23NO5S,365.1297,-,-,Compound_4548,Spectra_4548
4549,NULL,CAS_RN: NULL,"4-(1,3-Dithian-2-yliden)-3-methyl-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-one",CC1=CC=C(C=C1)N2C(=O)C(=C3SCCCS3)C(=N2)C,"InChI=1S/C15H16N2OS2/c1-10-4-6-12(7-5-10)17-14(18)13(11(2)16-17)15-19-8-3-9-20-15/h4-7H,3,8-9H2,1-2H3",WJAGUYHXFJSWIP-UHFFFAOYSA-N,C15H16N2OS2,304.0704,DTXSID4023129,DTXSID4023129,Compound_4549,Spectra_4549
4550,NULL,CAS_RN: NULL,N1-(2-{[(Benzylamino)carbothioyl]amino}ethyl)-2-(4-hydroxyphenyl)acetamide,C1=CC=C(C=C1)CNC(=S)NCCNC(=O)CC2=CC=C(C=C2)O,"InChI=1S/C18H21N3O2S/c22-16-8-6-14(7-9-16)12-17(23)19-10-11-20-18(24)21-13-15-4-2-1-3-5-15/h1-9,22H,10-13H2,(H,19,23)(H2,20,21,24)",IHUVFSJCCUOXHG-UHFFFAOYSA-N,C18H21N3O2S,343.1354,-,-,Compound_4550,Spectra_4550
4551,NULL,CAS_RN: NULL,Ethyl 3-[2-(diphenylmethylidene)hydrazino]but-2-enoate,CCOC(=O)C=C(C)NN=C(C1=CC=CC=C1)C2=CC=CC=C2,"InChI=1S/C19H20N2O2/c1-3-23-18(22)14-15(2)20-21-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,20H,3H2,1-2H3/b15-14+",YWPZHGWESJVRTM-CCEZHUSRSA-N,C19H20N2O2,308.1525,-,-,Compound_4551,Spectra_4551
4552,NULL,CAS_RN: NULL,4-[(3-Carboxyacryloyl)amino]-2-hydroxybenzoic acid,C1=CC(=C(C=C1NC(=O)C=CC(=O)O)O)C(=O)O,"InChI=1S/C11H9NO6/c13-8-5-6(1-2-7(8)11(17)18)12-9(14)3-4-10(15)16/h1-5,13H,(H,12,14)(H,15,16)(H,17,18)/b4-3+",ZTKZRWROSKMXNU-ONEGZZNKSA-N,C11H9NO6,251.0430,-,-,Compound_4552,Spectra_4552
4553,NULL,CAS_RN: NULL,Ethyl 3-cyano-6-methyl-2-({2-[(2-thienylcarbonyl)amino]phenyl}thio)isonicotinate,CCOC(=O)C1=CC(=NC(=C1C#N)SC2=CC=CC=C2NC(=O)C3=CC=CS3)C,"InChI=1S/C21H17N3O3S2/c1-3-27-21(26)14-11-13(2)23-20(15(14)12-22)29-17-8-5-4-7-16(17)24-19(25)18-9-6-10-28-18/h4-11H,3H2,1-2H3,(H,24,25)",XMZGMRABNWGIRL-UHFFFAOYSA-N,C21H17N3O3S2,423.0711,-,-,Compound_4553,Spectra_4553
4554,NULL,CAS_RN: NULL,"4-{[(4,6-Dimethoxypyrimidin-2-yl)amino]methylidene}-2-phenyl-4,5-dihydro-1,3-oxazol-5-one",COC1=CC(=NC(=N1)NC=C2C(=O)OC(=N2)C3=CC=CC=C3)OC,"InChI=1S/C16H14N4O4/c1-22-12-8-13(23-2)20-16(19-12)17-9-11-15(21)24-14(18-11)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,19,20)/b11-9+",OLBWIPXYJNWIAP-PKNBQFBNSA-N,C16H14N4O4,326.1015,DTXSID30176242,DTXSID30176242,Compound_4554,Spectra_4554
4555,NULL,CAS_RN: NULL,"N1-(1,3-Thiazolan-2-yliden)-2-(3,4-dimethoxyphenyl)ethan-1-amine",COC1=C(C=C(C=C1)CCNC2=NCCS2)OC,"InChI=1S/C13H18N2O2S/c1-16-11-4-3-10(9-12(11)17-2)5-6-14-13-15-7-8-18-13/h3-4,9H,5-8H2,1-2H3,(H,14,15)",GCTMZOOVTKJPJX-UHFFFAOYSA-N,C13H18N2O2S,266.1089,DTXSID20318139,DTXSID20318139,Compound_4555,Spectra_4555
4556,NULL,CAS_RN: NULL,"4-{[3,5-Bis(sec-Butyl)-4-oxocyclohexa-2,5-dienyliden]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one",CCC(C)C1=CC(=NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C=C(C1=O)C(C)CC,"InChI=1S/C25H31N3O2/c1-7-16(3)21-14-19(15-22(24(21)29)17(4)8-2)26-23-18(5)27(6)28(25(23)30)20-12-10-9-11-13-20/h9-17H,7-8H2,1-6H3",IBKCFAGOOSRAMP-UHFFFAOYSA-N,C25H31N3O2,405.2416,-,-,Compound_4556,Spectra_4556
4557,NULL,CAS_RN: NULL,"Ethyl 5-({[5-(methylthio)-1,3,4-thiadiazol-2-yl]thio}methyl)isoxazole-3-carboxylate",CCOC(=O)C1=NOC(=C1)CSC2=NN=C(S2)SC,"InChI=1S/C10H11N3O3S3/c1-3-15-8(14)7-4-6(16-13-7)5-18-10-12-11-9(17-2)19-10/h4H,3,5H2,1-2H3",WMSYFVFZQPSZHD-UHFFFAOYSA-N,C10H11N3O3S3,316.9963,-,-,Compound_4557,Spectra_4557
4558,NULL,CAS_RN: NULL,"N-{3-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propoxy]phenyl}acetamide",CC(=O)NC1=CC(=CC=C1)OCCCN2C(=O)C3=CC=CC=C3C2=O,"InChI=1S/C19H18N2O4/c1-13(22)20-14-6-4-7-15(12-14)25-11-5-10-21-18(23)16-8-2-3-9-17(16)19(21)24/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,22)",ZSIBJEPXULOXBH-UHFFFAOYSA-N,C19H18N2O4,338.1267,DTXSID5020732,DTXSID5020732,Compound_4558,Spectra_4558
4559,NULL,CAS_RN: NULL,N-[5-(4-Chlorophenyl)-3-methylisoxazol-4-yl]-N'-piperidinourea,CC1=NOC(=C1NC(=O)NN2CCCCC2)C3=CC=C(C=C3)Cl,"InChI=1S/C16H19ClN4O2/c1-11-14(18-16(22)19-21-9-3-2-4-10-21)15(23-20-11)12-5-7-13(17)8-6-12/h5-8H,2-4,9-10H2,1H3,(H2,18,19,22)",QCQYDJNBRSOSRH-UHFFFAOYSA-N,C16H19ClN4O2,334.1197,-,-,Compound_4559,Spectra_4559
4560,NULL,CAS_RN: NULL,"Ethyl 5-amino-1-benzyl-1H-1,2,3-triazole-4-carboxylate",CCOC(=O)C1=C(N(N=N1)CC2=CC=CC=C2)N,"InChI=1S/C12H14N4O2/c1-2-18-12(17)10-11(13)16(15-14-10)8-9-6-4-3-5-7-9/h3-7H,2,8,13H2,1H3",WPALUGLYRHXNGX-UHFFFAOYSA-N,C12H14N4O2,246.1117,-,-,Compound_4560,Spectra_4560
4561,NULL,CAS_RN: NULL,4-{2-[2-(Methoxycarbonyl)-3-thienyl]hydrazino}-3-methyl-4-oxo-2-butenoic acid,CC(=CC(=O)O)C(=O)NNC1=C(SC=C1)C(=O)OC,"InChI=1S/C11H12N2O5S/c1-6(5-8(14)15)10(16)13-12-7-3-4-19-9(7)11(17)18-2/h3-5,12H,1-2H3,(H,13,16)(H,14,15)/b6-5+",VDABCUHITKSXSD-AATRIKPKSA-N,C11H12N2O5S,284.0467,-,-,Compound_4561,Spectra_4561
4562,NULL,CAS_RN: NULL,N-[4-(4-methoxybenzyl)cyclohexylidene]-N-{[3-(trifluoromethyl)benzoyl]oxy}amine,COC1=CC=C(C=C1)CC2CCC(=NOC(=O)C3=CC(=CC=C3)C(F)(F)F)CC2,"InChI=1S/C22H22F3NO3/c1-28-20-11-7-16(8-12-20)13-15-5-9-19(10-6-15)26-29-21(27)17-3-2-4-18(14-17)22(23,24)25/h2-4,7-8,11-12,14-15H,5-6,9-10,13H2,1H3/b26-19-",KPQIATQAVKARPU-XHPQRKPJSA-N,C22H22F3NO3,405.1552,-,-,Compound_4562,Spectra_4562
4563,NULL,CAS_RN: NULL,Methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-3-[({4-[(trifluoromethyl)thio]anilino}carbonyl)thio]propanoate,COC(=O)CC(=O)NC(CSC(=O)NC1=CC=C(C=C1)SC(F)(F)F)C(=O)OC,"InChI=1S/C16H17F3N2O6S2/c1-26-13(23)7-12(22)21-11(14(24)27-2)8-28-15(25)20-9-3-5-10(6-4-9)29-16(17,18)19/h3-6,11H,7-8H2,1-2H3,(H,20,25)(H,21,22)",BFIAMKHAVYFAQO-UHFFFAOYSA-N,C16H17F3N2O6S2,454.0480,-,-,Compound_4563,Spectra_4563
4564,NULL,CAS_RN: NULL,"N-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide",C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CC(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4Cl,"InChI=1S/C22H14Cl2N2O5S/c23-13-9-10-18(16(11-13)21(28)14-5-1-3-7-17(14)24)25-20(27)12-26-22(29)15-6-2-4-8-19(15)32(26,30)31/h1-11H,12H2,(H,25,27)",BZJPOVDBWKHPPP-UHFFFAOYSA-N,C22H14Cl2N2O5S,488.0000,-,-,Compound_4564,Spectra_4564
4565,NULL,CAS_RN: NULL,Methyl 3-{[4-(trifluoromethyl)-2-pyrimidinyl]oxy}-2-thiophenecarboxylate,COC(=O)C1=C(C=CS1)OC2=NC=CC(=N2)C(F)(F)F,"InChI=1S/C11H7F3N2O3S/c1-18-9(17)8-6(3-5-20-8)19-10-15-4-2-7(16-10)11(12,13)14/h2-5H,1H3",UOVDRWDPOJVHFS-UHFFFAOYSA-N,C11H7F3N2O3S,304.0129,-,-,Compound_4565,Spectra_4565
4566,NULL,CAS_RN: NULL,"N,N-Dimethyl-N'-(phenylsulfonyl)hydrazonoformamide",CN(C)C=NNS(=O)(=O)C1=CC=CC=C1,"InChI=1S/C9H13N3O2S/c1-12(2)8-10-11-15(13,14)9-6-4-3-5-7-9/h3-8,11H,1-2H3/b10-8+",XGXZGTOFLKZQHB-CSKARUKUSA-N,C9H13N3O2S,227.0728,DTXSID60369665,DTXSID60369665,Compound_4566,Spectra_4566
4567,NULL,CAS_RN: NULL,Methyl N-(1-benzo[b]furan-2-ylethylidene)-{[(dimethylamino)methylidene]amino}methanehydrazonothioate,CC(=NN=C(N=CN(C)C)SC)C1=CC2=CC=CC=C2O1,"InChI=1S/C15H18N4OS/c1-11(17-18-15(21-4)16-10-19(2)3)14-9-12-7-5-6-8-13(12)20-14/h5-10H,1-4H3/b16-10+,17-11+,18-15-",VUQWKBJVXSTLOS-WDXQIZBGSA-N,C15H18N4OS,302.1201,-,-,Compound_4567,Spectra_4567
4568,NULL,CAS_RN: NULL,"N,N,4-Trimethyl-3-({[(5-methyl-3-phenyl-4-isoxazolyl)amino]carbonyl}amino)benzenesulfonamide",CC1=C(C=C(C=C1)S(=O)(=O)N(C)C)NC(=O)NC2=C(ON=C2C3=CC=CC=C3)C,"InChI=1S/C20H22N4O4S/c1-13-10-11-16(29(26,27)24(3)4)12-17(13)21-20(25)22-18-14(2)28-23-19(18)15-8-6-5-7-9-15/h5-12H,1-4H3,(H2,21,22,25)",OEWPYWFPYAEABS-UHFFFAOYSA-N,C20H22N4O4S,414.1362,DTXSID40372091,DTXSID40372091,Compound_4568,Spectra_4568
4569,NULL,CAS_RN: NULL,N-(1-Benzothiophen-3-yl)-N'-[3-(1H-pyrrol-1-yl)phenyl]urea,C1=CC=C2C(=C1)C(=CS2)NC(=O)NC3=CC=CC(=C3)N4C=CC=C4,"InChI=1S/C19H15N3OS/c23-19(21-17-13-24-18-9-2-1-8-16(17)18)20-14-6-5-7-15(12-14)22-10-3-4-11-22/h1-13H,(H2,20,21,23)",GBAGXDRXBZZUJI-UHFFFAOYSA-N,C19H15N3OS,333.0936,-,-,Compound_4569,Spectra_4569
4570,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide",C1COC2=C1C=C(C=C2)S(=O)(=O)NCC3COC4=CC=CC=C4O3,"InChI=1S/C17H17NO5S/c19-24(20,14-5-6-15-12(9-14)7-8-21-15)18-10-13-11-22-16-3-1-2-4-17(16)23-13/h1-6,9,13,18H,7-8,10-11H2",VBMAQMDKERJINT-UHFFFAOYSA-N,C17H17NO5S,347.0827,-,-,Compound_4570,Spectra_4570
4571,NULL,CAS_RN: NULL,"4-Allyl-5-[1-(4-chlorophenoxy)ethyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione",CC(C1=NNC(=S)N1CC=C)OC2=CC=C(C=C2)Cl,"InChI=1S/C13H14ClN3OS/c1-3-8-17-12(15-16-13(17)19)9(2)18-11-6-4-10(14)5-7-11/h3-7,9H,1,8H2,2H3,(H,16,19)",XJJBRAXNGPCVIZ-UHFFFAOYSA-N,C13H14ClN3OS,295.0546,-,-,Compound_4571,Spectra_4571
4572,NULL,CAS_RN: NULL,"N-(5-Methylisoxazol-3-yl)-N'-(1,2,3-thiadiazol-4-ylcarbonyl)urea",CC1=CC(=NO1)NC(=O)NC(=O)C2=CSN=N2,"InChI=1S/C8H7N5O3S/c1-4-2-6(12-16-4)9-8(15)10-7(14)5-3-17-13-11-5/h2-3H,1H3,(H2,9,10,12,14,15)",CCIFRTXVUXZDMC-UHFFFAOYSA-N,C8H7N5O3S,253.0270,-,-,Compound_4572,Spectra_4572
4573,NULL,CAS_RN: NULL,N-(4-Fluorophenyl)adamantane-1-carboxamide,C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC=C(C=C4)F,"InChI=1S/C17H20FNO/c18-14-1-3-15(4-2-14)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,20)",TTZQRXNXZRWGHT-UHFFFAOYSA-N,C17H20FNO,273.1529,-,-,Compound_4573,Spectra_4573
4574,NULL,CAS_RN: NULL,"4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl sulfide",C=CCN1C(=NN=C1SC2=NC=NC3=C2C4=C(S3)CCCC4)C5=CC=CC=C5,"InChI=1S/C21H19N5S2/c1-2-12-26-18(14-8-4-3-5-9-14)24-25-21(26)28-20-17-15-10-6-7-11-16(15)27-19(17)22-13-23-20/h2-5,8-9,13H,1,6-7,10-12H2",PQAQQYGOSAGJRR-UHFFFAOYSA-N,C21H19N5S2,405.1082,-,-,Compound_4574,Spectra_4574
4575,NULL,CAS_RN: NULL,"N'-(4-Cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-N,N-dimethyliminoformamide",CC1=C(C2=NC3=CC=CC=C3N2C(=C1)N=CN(C)C)C#N,"InChI=1S/C16H15N5/c1-11-8-15(18-10-20(2)3)21-14-7-5-4-6-13(14)19-16(21)12(11)9-17/h4-8,10H,1-3H3/b18-10+",BZJRJZPFWMXSAG-VCHYOVAHSA-N,C16H15N5,277.1327,-,-,Compound_4575,Spectra_4575
4576,NULL,CAS_RN: NULL,N-(2-Cyanoethyl)-N'-(4-fluorophenyl)-N-(4-pyridylmethyl)thiourea,C1=CC(=CC=C1NC(=S)N(CCC#N)CC2=CC=NC=C2)F,"InChI=1S/C16H15FN4S/c17-14-2-4-15(5-3-14)20-16(22)21(11-1-8-18)12-13-6-9-19-10-7-13/h2-7,9-10H,1,11-12H2,(H,20,22)",UNGNTVSWDRBCDT-UHFFFAOYSA-N,C16H15FN4S,314.1001,DTXSID2023278,DTXSID2023278,Compound_4576,Spectra_4576
4577,NULL,CAS_RN: NULL,"4-Cyclohexyl-5-{[3-(trifluoromethyl)-2-pyridyl]thio}-4H-1,2,4-triazol-3-ol",C1CCC(CC1)N2C(=O)NN=C2SC3=C(C=CC=N3)C(F)(F)F,"InChI=1S/C14H15F3N4OS/c15-14(16,17)10-7-4-8-18-11(10)23-13-20-19-12(22)21(13)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,19,22)",HWMSWVJTHJLOTQ-UHFFFAOYSA-N,C14H15F3N4OS,344.0919,-,-,Compound_4577,Spectra_4577
4578,NULL,CAS_RN: NULL,N-(4-Butyl-2-methylphenyl)-N'-(2-chlorobenzoyl)urea,CCCCC1=CC(=C(C=C1)NC(=O)NC(=O)C2=CC=CC=C2Cl)C,"InChI=1S/C19H21ClN2O2/c1-3-4-7-14-10-11-17(13(2)12-14)21-19(24)22-18(23)15-8-5-6-9-16(15)20/h5-6,8-12H,3-4,7H2,1-2H3,(H2,21,22,23,24)",NBIOBPLMDUPDIZ-UHFFFAOYSA-N,C19H21ClN2O2,344.1292,-,-,Compound_4578,Spectra_4578
4579,NULL,CAS_RN: NULL,"5-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)-4-phenyl-4H-1,2,4-triazol-3-ol",C1=CC=C(C=C1)N2C(=O)NN=C2SCC3=C(C=C(C=N3)C(F)(F)F)Cl,"InChI=1S/C15H10ClF3N4OS/c16-11-6-9(15(17,18)19)7-20-12(11)8-25-14-22-21-13(24)23(14)10-4-2-1-3-5-10/h1-7H,8H2,(H,21,24)",DKHYEUUMTRZVKX-UHFFFAOYSA-N,C15H10ClF3N4OS,386.0216,DTXSID90384962,DTXSID90384962,Compound_4579,Spectra_4579
4580,NULL,CAS_RN: NULL,"N-(3-Oxo-1,3-dihydro-2-benzofuran-5-yl)-5-isoxazolecarboxamide",C1C2=C(C=C(C=C2)NC(=O)C3=CC=NO3)C(=O)O1,"InChI=1S/C12H8N2O4/c15-11(10-3-4-13-18-10)14-8-2-1-7-6-17-12(16)9(7)5-8/h1-5H,6H2,(H,14,15)",NANYFSLJLBFCSI-UHFFFAOYSA-N,C12H8N2O4,244.0484,-,-,Compound_4580,Spectra_4580
4581,NULL,CAS_RN: NULL,"N-(2-Cyanoethyl)-N'-[3,5-bis(trifluoromethyl)phenyl]-N-tetrahydrofuran-2-ylmethylthiourea",C1CC(OC1)CN(CCC#N)C(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F,"InChI=1S/C17H17F6N3OS/c18-16(19,20)11-7-12(17(21,22)23)9-13(8-11)25-15(28)26(5-2-4-24)10-14-3-1-6-27-14/h7-9,14H,1-3,5-6,10H2,(H,25,28)",IOYMNCOARVSXDS-UHFFFAOYSA-N,C17H17F6N3OS,425.0997,-,-,Compound_4581,Spectra_4581
4582,NULL,CAS_RN: NULL,"5-[4-(tert-Butyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-1,2,3,4-tetrahydropyrimidine-2,4-dione",CC(C)(C)C1=CSC(=N1)C2=CN(C(=O)N(C2=O)C)C3=CC=CC=C3,"InChI=1S/C18H19N3O2S/c1-18(2,3)14-11-24-15(19-14)13-10-21(12-8-6-5-7-9-12)17(23)20(4)16(13)22/h5-11H,1-4H3",RJQBMBPNLYFNQF-UHFFFAOYSA-N,C18H19N3O2S,341.1198,-,-,Compound_4582,Spectra_4582
4583,NULL,CAS_RN: NULL,"N-(2-Furylmethyl)-3,4-dimethoxy-N-propylbenzenesulfonamide",CCCN(CC1=CC=CO1)S(=O)(=O)C2=CC(=C(C=C2)OC)OC,"InChI=1S/C16H21NO5S/c1-4-9-17(12-13-6-5-10-22-13)23(18,19)14-7-8-15(20-2)16(11-14)21-3/h5-8,10-11H,4,9,12H2,1-3H3",LMYBKLQQMBEVLM-UHFFFAOYSA-N,C16H21NO5S,339.1140,-,-,Compound_4583,Spectra_4583
4584,NULL,CAS_RN: NULL,"N-(3,4-Dichlorophenyl)-N'-[3-(2-thienyl)-1H-pyrazol-5-yl]thiourea",C1=CSC(=C1)C2=CC(=NN2)NC(=S)NC3=CC(=C(C=C3)Cl)Cl,"InChI=1S/C14H10Cl2N4S2/c15-9-4-3-8(6-10(9)16)17-14(21)18-13-7-11(19-20-13)12-2-1-5-22-12/h1-7H,(H3,17,18,19,20,21)",ZFARAEWJXQDNTB-UHFFFAOYSA-N,C14H10Cl2N4S2,367.9724,-,-,Compound_4584,Spectra_4584
4585,NULL,CAS_RN: NULL,"5-Chloro-3-[(2-thienylthio)methyl]-1H-1-benzothiophene-1,1-dione",C1=CSC(=C1)SCC2=CS(=O)(=O)C3=C2C=C(C=C3)Cl,"InChI=1S/C13H9ClO2S3/c14-10-3-4-12-11(6-10)9(8-19(12,15)16)7-18-13-2-1-5-17-13/h1-6,8H,7H2",PLAIFCKTAQKYRX-UHFFFAOYSA-N,C13H9ClO2S3,327.9453,-,-,Compound_4585,Spectra_4585
4586,NULL,CAS_RN: NULL,"N-(2-Furylmethyl)-N'-[(3-phenyl-4,5-dihydro-5-isoxazolyl)methyl]thiourea",C1C(ON=C1C2=CC=CC=C2)CNC(=S)NCC3=CC=CO3,"InChI=1S/C16H17N3O2S/c22-16(17-10-13-7-4-8-20-13)18-11-14-9-15(19-21-14)12-5-2-1-3-6-12/h1-8,14H,9-11H2,(H2,17,18,22)",JENHCPKNUZHMMR-UHFFFAOYSA-N,C16H17N3O2S,315.1041,-,-,Compound_4586,Spectra_4586
4587,NULL,CAS_RN: NULL,"5-Phenyl-4-(5-phenyl-1,3-oxathiol-2-ylidene)-2,4-dihydro-3H-pyrazol-3-one",C1=CC=C(C=C1)C2=CSC(=C3C(=NNC3=O)C4=CC=CC=C4)O2,"InChI=1S/C18H12N2O2S/c21-17-15(16(19-20-17)13-9-5-2-6-10-13)18-22-14(11-23-18)12-7-3-1-4-8-12/h1-11H,(H,20,21)/b18-15-",HZOGXUYUINVBII-SDXDJHTJSA-N,C18H12N2O2S,320.0619,-,-,Compound_4587,Spectra_4587
4588,NULL,CAS_RN: NULL,N-(2-Morpholinoethyl)-4-(1H-pyrazol-1-yl)benzamide,C1COCCN1CCNC(=O)C2=CC=C(C=C2)N3C=CC=N3,"InChI=1S/C16H20N4O2/c21-16(17-7-9-19-10-12-22-13-11-19)14-2-4-15(5-3-14)20-8-1-6-18-20/h1-6,8H,7,9-13H2,(H,17,21)",GQNPMWVGBIIAJN-UHFFFAOYSA-N,C16H20N4O2,300.1586,-,-,Compound_4588,Spectra_4588
4589,NULL,CAS_RN: NULL,"6-(4-Isobutylphenyl)-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine",CC1C(=NN2C(=NN=C2S1)C)C3=CC=C(C=C3)CC(C)C,"InChI=1S/C16H20N4S/c1-10(2)9-13-5-7-14(8-6-13)15-11(3)21-16-18-17-12(4)20(16)19-15/h5-8,10-11H,9H2,1-4H3",NQJJTFZGHJXEJH-UHFFFAOYSA-N,C16H20N4S,300.1409,-,-,Compound_4589,Spectra_4589
4590,NULL,CAS_RN: NULL,Benzyl N-[2-hydrazino-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl]carbamate,C1=CC=C(C=C1)COC(=O)NC(CC2=CN=CN2)C(=O)NN,"InChI=1S/C14H17N5O3/c15-19-13(20)12(6-11-7-16-9-17-11)18-14(21)22-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8,15H2,(H,16,17)(H,18,21)(H,19,20)",BOOAASJRVPZWJW-UHFFFAOYSA-N,C14H17N5O3,303.1331,-,-,Compound_4590,Spectra_4590
4591,NULL,CAS_RN: NULL,"6,7,8-Triphenyl-2,3-dihydro[1,2,4]triazolo[4,3-b]pyridazin-3-one",C1=CC=C(C=C1)C2=C(C3=NNC(=O)N3N=C2C4=CC=CC=C4)C5=CC=CC=C5,"InChI=1S/C23H16N4O/c28-23-25-24-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(26-27(22)23)18-14-8-3-9-15-18/h1-15H,(H,25,28)",NIAWRJJDBZPOSG-UHFFFAOYSA-N,C23H16N4O,364.1324,-,-,Compound_4591,Spectra_4591
4592,87893558,CAS_RN: 87893-55-8,"15-Deoxy-δ12,14 -Prostaglandin J2",CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O,"InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+",VHRUMKCAEVRUBK-SATQDPSZSA-N,C20H28O3,316.2038,-,-,Compound_4592,Spectra_4592
4593,62777906,CAS_RN: 62777-90-6,6α-Prostaglandin I1,CCCCCC(C=CC1C2CC(OC2CC1O)CCCCC(=O)O)O,"InChI=1S/C20H34O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h10-11,14-19,21-22H,2-9,12-13H2,1H3,(H,23,24)/b11-10+/t14-,15+,16+,17+,18+,19-/m0/s1",RJADQDXZYFCVHV-WDONHGPHSA-N,C20H34O5,354.2406,-,-,Compound_4593,Spectra_4593
4594,62770507,CAS_RN: 62770-50-7,6β-Prostaglandin I1,CCCCCC(C=CC1C2CC(OC2CC1O)CCCCC(=O)O)O,"InChI=1S/C20H34O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h10-11,14-19,21-22H,2-9,12-13H2,1H3,(H,23,24)/b11-10+/t14-,15-,16+,17?,18+,19+/m0/s1",RJADQDXZYFCVHV-JQMWNLLFSA-N,C20H34O5,354.2406,-,-,Compound_4594,Spectra_4594
4595,NULL,CAS_RN: NULL,"D-Glucosyl-beta-1,1-N-palmitoyl-D-erythro-sphingosine",CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O,"InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34+,35+,37+,38-,39+,40+/m0/s1",VJLLLMIZEJJZTE-NNTBDIJYSA-N,C40H77NO8,699.5649,-,-,Compound_4595,Spectra_4595
4596,72899,CAS_RN: 72-89-9,Acetyl-CoA,CC(=O)SCCN=C(CCN=C([C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O)O)O,"InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1",ZSLZBFCDCINBPY-ZSJPKINUSA-N,C23H38N7O17P3S,809.1258,-,-,Compound_4596,Spectra_4596
4597,93464245,CAS_RN: 93464-24-5,Prostaglandin A1 ethyl ester,CCCCCC(O)/C=C/[C@H]1C=CC(=O)C1CCCCCCC(=O)OCC,"1S/C22H36O4/c1-3-5-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-7-10-13-22(25)26-4-2/h14-20,23H,3-13H2,1-2H3/b16-14+/t18-,19-,20+/m0/s1",STQVEMJKKQYNQQ-LTGPBHORSA-N,C22H36O4,364.2614,-,-,Compound_4597,Spectra_4597
4598,1621482367,CAS_RN: 1621482-36-7,8-Iso-15-keto-prostaglandin-F2β,CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18+,19+/m0/s1",LOLJEILMPWPILA-WZDCOHRSSA-N,C20H32O5,352.2250,DTXSID50296799,DTXSID50296799,Compound_4598,Spectra_4598
4599,62410848,CAS_RN: 62410-84-8,Prostaglandin F2α 1-11-lactone,CCCCCC(C=CC1C2CC=CCCCC(=O)OC1CC2O)O,"InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-17-16-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1",KBFCVOAVUKWCPS-YNNPMVKQSA-N,C20H32O4,336.2301,-,-,Compound_4599,Spectra_4599
4600,37786075,CAS_RN: 37786-07-5,11-Deoxy prostaglandin F2β,CCCCCC(C=CC1CCC(C1CC=CCCCC(=O)O)O)O,"InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-19,21-22H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+,19+/m0/s1",YRFLKMLJQWGIIZ-LVJWDHJUSA-N,C20H34O4,338.2457,-,-,Compound_4600,Spectra_4600
4601,NULL,CAS_RN: NULL,"4-[2-Nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide",c1ccc(cc1)N=C(N1CCCN(CC1)c1ccc(cc1N(=O)=O)C(F)(F)F)O,"InChI=1S/C19H19F3N4O3/c20-19(21,22)14-7-8-16(17(13-14)26(28)29)24-9-4-10-25(12-11-24)18(27)23-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,23,27)",AFWZIJWCDZWCIS-UHFFFAOYSA-N,C19H19F3N4O3,408.1409,-,-,Compound_4601,Spectra_4601
4602,NULL,CAS_RN: NULL,"5-(2-Naphthyl)thieno[2,3-d]pyrimidin-4-ol",C1=CC=C2C=C(C=CC2=C1)C3=CSC4=C3C(=O)NC=N4,"InChI=1S/C16H10N2OS/c19-15-14-13(8-20-16(14)18-9-17-15)12-6-5-10-3-1-2-4-11(10)7-12/h1-9H,(H,17,18,19)",MPDNREGXVQZJCN-UHFFFAOYSA-N,C16H10N2OS,278.0514,-,-,Compound_4602,Spectra_4602
4603,NULL,CAS_RN: NULL,"13,14-Dihydro-15-keto Prostaglandin J2",CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O,"InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1",GCYWVCQBMLYQGZ-BFVRRIQPSA-N,C20H30O4,334.2144,-,-,Compound_4603,Spectra_4603
4604,NULL,CAS_RN: NULL,N2-(2-Cyanoethyl)-N2-(4-pyridylmethyl)-3-chlorobenzo[b]thiophene-2-carboxamide,C1=CC=C2C(=C1)C(=C(S2)C(=O)N(CCC#N)CC3=CC=NC=C3)Cl,"InChI=1S/C18H14ClN3OS/c19-16-14-4-1-2-5-15(14)24-17(16)18(23)22(11-3-8-20)12-13-6-9-21-10-7-13/h1-2,4-7,9-10H,3,11-12H2",VHDPBVTWHQRYLJ-UHFFFAOYSA-N,C18H14ClN3OS,355.0546,-,-,Compound_4604,Spectra_4604
4605,NULL,CAS_RN: NULL,"2-(4-Methyl-3-nitrophenyl)-4-(2-thienylmethylidene)-4,5-dihydro-1,3-oxazol-5-one",Cc1ccc(cc1N(=O)=O)C1=N/C(=C\c2cccs2)/C(=O)O1,"InChI=1S/C15H10N2O4S/c1-9-4-5-10(7-13(9)17(19)20)14-16-12(15(18)21-14)8-11-3-2-6-22-11/h2-8H,1H3/b12-8-",DZIUWPNFJXTLMS-WQLSENKSSA-N,C15H10N2O4S,314.0361,-,-,Compound_4605,Spectra_4605
4606,NULL,CAS_RN: NULL,"N1-(2-Hydrazino-2-oxoethyl)-2,6-difluorobenzamide",C1=CC(=C(C(=C1)F)C(=O)NCC(=O)NN)F,"InChI=1S/C9H9F2N3O2/c10-5-2-1-3-6(11)8(5)9(16)13-4-7(15)14-12/h1-3H,4,12H2,(H,13,16)(H,14,15)",PVJBGBPGPPPLSM-UHFFFAOYSA-N,C9H9F2N3O2,229.0663,-,-,Compound_4606,Spectra_4606
4607,NULL,CAS_RN: NULL,6-Methyl-2-nitro-3-pyridyl 3-chlorobenzo[b]thiophene-2-carboxylate,Cc1ccc(c(n1)N(=O)=O)OC(=O)c1c(c2ccccc2s1)Cl,"InChI=1S/C15H9ClN2O4S/c1-8-6-7-10(14(17-8)18(20)21)22-15(19)13-12(16)9-4-2-3-5-11(9)23-13/h2-7H,1H3",DBFCXDVIBDKBAA-UHFFFAOYSA-N,C15H9ClN2O4S,347.9972,-,-,Compound_4607,Spectra_4607
4608,NULL,CAS_RN: NULL,4-Chlorophenyl 2-methyl-2-{[5-(trifluoromethyl)-2-pyridyl]sulfonyl}propanoate,CC(C)(C(=O)OC1=CC=C(C=C1)Cl)S(=O)(=O)C2=NC=C(C=C2)C(F)(F)F,"InChI=1S/C16H13ClF3NO4S/c1-15(2,14(22)25-12-6-4-11(17)5-7-12)26(23,24)13-8-3-10(9-21-13)16(18,19)20/h3-9H,1-2H3",MUGLQTFVCSMBIH-UHFFFAOYSA-N,C16H13ClF3NO4S,407.0206,-,-,Compound_4608,Spectra_4608
4609,74872892,CAS_RN: 74872-89-2,"13,14-Dihydro-15-keto Prostaglandin A2",CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O,"InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1",FMKLAIBZMCURLI-BFVRRIQPSA-N,C20H30O4,334.2144,-,-,Compound_4609,Spectra_4609
4610,NULL,CAS_RN: NULL,"12-Nitro-2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine",c1cc2c(cc1N(=O)=O)OCCOCCOCCO2,"InChI=1S/C12H15NO6/c14-13(15)10-1-2-11-12(9-10)19-8-6-17-4-3-16-5-7-18-11/h1-2,9H,3-8H2",UUQRTEFANVWPTD-UHFFFAOYSA-N,C12H15NO6,269.0899,-,-,Compound_4610,Spectra_4610
4611,NULL,CAS_RN: NULL,Methyl 2-[(4-chlorophenyl)thio]-4-(trifluoromethyl)pyrimidine-5-carboxylate,COC(=O)C1=CN=C(N=C1C(F)(F)F)SC2=CC=C(C=C2)Cl,"InChI=1S/C13H8ClF3N2O2S/c1-21-11(20)9-6-18-12(19-10(9)13(15,16)17)22-8-4-2-7(14)3-5-8/h2-6H,1H3",QSMLICSASCYDRQ-UHFFFAOYSA-N,C13H8ClF3N2O2S,347.9947,DTXSID30317911,DTXSID30317911,Compound_4611,Spectra_4611
4612,NULL,CAS_RN: NULL,Methyl 4-[(2-chlorobenzoyl)amino]-2-methylthiophene-3-carboxylate,CC1=C(C(=CS1)NC(=O)C2=CC=CC=C2Cl)C(=O)OC,"InChI=1S/C14H12ClNO3S/c1-8-12(14(18)19-2)11(7-20-8)16-13(17)9-5-3-4-6-10(9)15/h3-7H,1-2H3,(H,16,17)",VIAMGEHQBTVYHP-UHFFFAOYSA-N,C14H12ClNO3S,309.0226,-,-,Compound_4612,Spectra_4612
4613,120570072,CAS_RN: 120570-07-2,N1-(1-Azabicyclo[2.2.2]oct-3-yl)-3-chlorobenzamide,C1CN2CCC1C(C2)NC(=O)C3=CC(=CC=C3)Cl,"InChI=1S/C14H17ClN2O/c15-12-3-1-2-11(8-12)14(18)16-13-9-17-6-4-10(13)5-7-17/h1-3,8,10,13H,4-7,9H2,(H,16,18)",NFCKUDVYRHEVOM-UHFFFAOYSA-N,C14H17ClN2O,264.1029,-,-,Compound_4613,Spectra_4613
4614,NULL,CAS_RN: NULL,"1-Methyl-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidine",CN1C2=C(C=N1)C(=NC=N2)N3CCCC3,"InChI=1S/C10H13N5/c1-14-9-8(6-13-14)10(12-7-11-9)15-4-2-3-5-15/h6-7H,2-5H2,1H3",HPDYXKVJNIGBGC-UHFFFAOYSA-N,C10H13N5,203.1171,-,-,Compound_4614,Spectra_4614
4615,NULL,CAS_RN: NULL,"4-[(4-Methylphenyl)thio]thieno[3,2-d]pyrimidine",CC1=CC=C(C=C1)SC2=NC=NC3=C2SC=C3,"InChI=1S/C13H10N2S2/c1-9-2-4-10(5-3-9)17-13-12-11(6-7-16-12)14-8-15-13/h2-8H,1H3",NJDAUYMIPXZBPV-UHFFFAOYSA-N,C13H10N2S2,258.0285,-,-,Compound_4615,Spectra_4615
4616,NULL,CAS_RN: NULL,"N1-(3-Pyridylmethyl)-2-(2,3,4,5,6-pentamethylbenzoyl)benzamide",CC1=C(C(=C(C(=C1C)C)C(=O)C2=CC=CC=C2C(=O)NCC3=CN=CC=C3)C)C,"InChI=1S/C25H26N2O2/c1-15-16(2)18(4)23(19(5)17(15)3)24(28)21-10-6-7-11-22(21)25(29)27-14-20-9-8-12-26-13-20/h6-13H,14H2,1-5H3,(H,27,29)",YMBDFYCUSLLAPN-UHFFFAOYSA-N,C25H26N2O2,386.1994,-,-,Compound_4616,Spectra_4616
4617,NULL,CAS_RN: NULL,"1-(1-Benzofuran-2-yl)-2-({4-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)ethan-1-one",C1=CC=C2C(=C1)C=C(O2)C(=O)CSC3=NN=CN3C4=CC=C(C=C4)C(F)(F)F,"InChI=1S/C19H12F3N3O2S/c20-19(21,22)13-5-7-14(8-6-13)25-11-23-24-18(25)28-10-15(26)17-9-12-3-1-2-4-16(12)27-17/h1-9,11H,10H2",PAJKMRIKQGFZMB-UHFFFAOYSA-N,C19H12F3N3O2S,403.0602,-,-,Compound_4617,Spectra_4617
4618,NULL,CAS_RN: NULL,"2-({[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)aniline",C1=CC=C(C(=C1)N)SCC2=NC(=NO2)C3=CC=C(C=C3)Cl,"InChI=1S/C15H12ClN3OS/c16-11-7-5-10(6-8-11)15-18-14(20-19-15)9-21-13-4-2-1-3-12(13)17/h1-8H,9,17H2",WMESLCACTLPGTE-UHFFFAOYSA-N,C15H12ClN3OS,317.0390,-,-,Compound_4618,Spectra_4618
4619,NULL,CAS_RN: NULL,"1,3-Dimethyl-N-(3-morpholinopropyl)-4-nitro-1H-pyrazol-5-amine",Cc1c(c(NCCCN2CCOCC2)n(C)n1)N(=O)=O,"InChI=1S/C12H21N5O3/c1-10-11(17(18)19)12(15(2)14-10)13-4-3-5-16-6-8-20-9-7-16/h13H,3-9H2,1-2H3",UZWQLPGLCXYHCE-UHFFFAOYSA-N,C12H21N5O3,283.1644,-,-,Compound_4619,Spectra_4619
4620,NULL,CAS_RN: NULL,N-(Tetrahydrofuran-2-ylmethyl)quinoline-8-sulfonamide,C1CC(OC1)CNS(=O)(=O)C2=CC=CC3=C2N=CC=C3,"InChI=1S/C14H16N2O3S/c17-20(18,16-10-12-6-3-9-19-12)13-7-1-4-11-5-2-8-15-14(11)13/h1-2,4-5,7-8,12,16H,3,6,9-10H2",JHXQMSIJNVPFRN-UHFFFAOYSA-N,C14H16N2O3S,292.0882,-,-,Compound_4620,Spectra_4620
4621,NULL,CAS_RN: NULL,"1-{3-[({3-[(5-Acetyl-2-methoxybenzyl)thio]-1,2,4-thiadiazol-5-yl}thio)methyl]-4-methoxyphenyl}ethan-1-one",CC(=O)C1=CC(=C(C=C1)OC)CSC2=NSC(=N2)SCC3=C(C=CC(=C3)C(=O)C)OC,"InChI=1S/C22H22N2O4S3/c1-13(25)15-5-7-19(27-3)17(9-15)11-29-21-23-22(31-24-21)30-12-18-10-16(14(2)26)6-8-20(18)28-4/h5-10H,11-12H2,1-4H3",HWDYVBDILRNQDK-UHFFFAOYSA-N,C22H22N2O4S3,474.0742,-,-,Compound_4621,Spectra_4621
4622,NULL,CAS_RN: NULL,"N,N-Bis(2-pyridinylmethyl)-1-benzothiophene-2-carboxamide",C1=CC=C2C(=C1)C=C(S2)C(=O)N(CC3=CC=CC=N3)CC4=CC=CC=N4,"InChI=1S/C21H17N3OS/c25-21(20-13-16-7-1-2-10-19(16)26-20)24(14-17-8-3-5-11-22-17)15-18-9-4-6-12-23-18/h1-13H,14-15H2",PVXFFZVSGCCTOI-UHFFFAOYSA-N,C21H17N3OS,359.1092,-,-,Compound_4622,Spectra_4622
4623,NULL,CAS_RN: NULL,"N-[5-Bromo-4-(tert-butyl)-1,3-thiazol-2-yl]guanidine",CC(C)(C)C1=C(SC(=N1)N=C(N)N)Br,"InChI=1S/C8H13BrN4S/c1-8(2,3)4-5(9)14-7(12-4)13-6(10)11/h1-3H3,(H4,10,11,12,13)",MSFVDANODNVXIY-UHFFFAOYSA-N,C8H13BrN4S,276.0044,-,-,Compound_4623,Spectra_4623
4624,NULL,CAS_RN: NULL,3-(4-Methylbenzoyl)acrylic acid,CC1=CC=C(C=C1)C(=O)C=CC(=O)O,"InChI=1S/C11H10O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-6+",VNJMEFZKYZHWEO-VOTSOKGWSA-N,C11H10O3,190.0630,-,-,Compound_4624,Spectra_4624
4625,3310687,CAS_RN: 3310-68-7,"N3-Phenyl-1H-1,2,4-triazole-3,5-diamine",C1=CC=C(C=C1)NC2=NNC(=N2)N,"InChI=1S/C8H9N5/c9-7-11-8(13-12-7)10-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13)",SFXBTXYONCDQJY-UHFFFAOYSA-N,C8H9N5,175.0858,-,-,Compound_4625,Spectra_4625
4626,NULL,CAS_RN: NULL,2-Fluoroisophthalamide,C1=CC(=C(C(=C1)C(=O)N)F)C(=O)N,"InChI=1S/C8H7FN2O2/c9-6-4(7(10)12)2-1-3-5(6)8(11)13/h1-3H,(H2,10,12)(H2,11,13)",PJLIPQLXMCEXEA-UHFFFAOYSA-N,C8H7FN2O2,182.0492,-,-,Compound_4626,Spectra_4626
4627,NULL,CAS_RN: NULL,"4-Bicyclo[2.2.1]hept-5-en-2-yl-3-[(4-chlorobenzyl)thio]-4,5-dihydro-1H-1,2,4-triazol-5-one",C1C2CC(C1C=C2)N3C(=O)NN=C3SCC4=CC=C(C=C4)Cl,"InChI=1S/C16H16ClN3OS/c17-13-5-2-10(3-6-13)9-22-16-19-18-15(21)20(16)14-8-11-1-4-12(14)7-11/h1-6,11-12,14H,7-9H2,(H,18,21)",RXFGXLAWXKSNCZ-UHFFFAOYSA-N,C16H16ClN3OS,333.0703,-,-,Compound_4627,Spectra_4627
4628,NULL,CAS_RN: NULL,N1-(2-Pyridylmethyl)-2-aminobenzamide,C1=CC=C(C(=C1)C(=O)NCC2=CC=CC=N2)N,"InChI=1S/C13H13N3O/c14-12-7-2-1-6-11(12)13(17)16-9-10-5-3-4-8-15-10/h1-8H,9,14H2,(H,16,17)",RSFYALXYWGNJJH-UHFFFAOYSA-N,C13H13N3O,227.1059,-,-,Compound_4628,Spectra_4628
4629,NULL,CAS_RN: NULL,Methyl 5-nitro-6-[3-(trifluoromethyl)anilino]nicotinate,COC(=O)c1cc(c(nc1)Nc1cccc(c1)C(F)(F)F)N(=O)=O,"InChI=1S/C14H10F3N3O4/c1-24-13(21)8-5-11(20(22)23)12(18-7-8)19-10-4-2-3-9(6-10)14(15,16)17/h2-7H,1H3,(H,18,19)",UHGVSVCHYIOYKF-UHFFFAOYSA-N,C14H10F3N3O4,341.0623,-,-,Compound_4629,Spectra_4629
4630,NULL,CAS_RN: NULL,"N1-[3-(Methylthio)phenyl]-2-{[3-cyano-4,6-dimethyl-5-(2-phenyldiaz-1-enyl)-2-pyridyl]thio}acetamide",CC1=C(C(=NC(=C1N=NC2=CC=CC=C2)C)SCC(=O)NC3=CC(=CC=C3)SC)C#N,"InChI=1S/C23H21N5OS2/c1-15-20(13-24)23(25-16(2)22(15)28-27-17-8-5-4-6-9-17)31-14-21(29)26-18-10-7-11-19(12-18)30-3/h4-12H,14H2,1-3H3,(H,26,29)/b28-27+",OXNFNJVJJUJGIZ-BYYHNAKLSA-N,C23H21N5OS2,447.1188,-,-,Compound_4630,Spectra_4630
4631,NULL,CAS_RN: NULL,N-(2-Methylphenyl)-N'-(3-pyridylmethyl)thiourea,CC1=CC=CC=C1NC(=S)NCC2=CN=CC=C2,"InChI=1S/C14H15N3S/c1-11-5-2-3-7-13(11)17-14(18)16-10-12-6-4-8-15-9-12/h2-9H,10H2,1H3,(H2,16,17,18)",ZZQFJAXPYNVYIR-UHFFFAOYSA-N,C14H15N3S,257.0987,-,-,Compound_4631,Spectra_4631
4632,NULL,CAS_RN: NULL,"N1-[3-(Methylthio)phenyl]-2-(3,5-dimethyl-4-phenoxy-1H-pyrazol-1-yl)acetamide",CC1=C(C(=NN1CC(=O)NC2=CC(=CC=C2)SC)C)OC3=CC=CC=C3,"InChI=1S/C20H21N3O2S/c1-14-20(25-17-9-5-4-6-10-17)15(2)23(22-14)13-19(24)21-16-8-7-11-18(12-16)26-3/h4-12H,13H2,1-3H3,(H,21,24)",MZVLQZQRQCDSSV-UHFFFAOYSA-N,C20H21N3O2S,367.1354,-,-,Compound_4632,Spectra_4632
4633,NULL,CAS_RN: NULL,2-{[2-(3-Nitrophenyl)-2-oxoethyl]thio}benzoic acid,c1ccc(c(c1)C(=O)O)SCC(=O)c1cccc(c1)N(=O)=O,"InChI=1S/C15H11NO5S/c17-13(10-4-3-5-11(8-10)16(20)21)9-22-14-7-2-1-6-12(14)15(18)19/h1-8H,9H2,(H,18,19)",DTQZERMRFCQRDA-UHFFFAOYSA-N,C15H11NO5S,317.0358,-,-,Compound_4633,Spectra_4633
4634,NULL,CAS_RN: NULL,"1-{2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]ethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one",C1=CN(C(=O)C(=C1)C(F)(F)F)CCC2=NC(=CS2)C3=CC=C(C=C3)Cl,"InChI=1S/C17H12ClF3N2OS/c18-12-5-3-11(4-6-12)14-10-25-15(22-14)7-9-23-8-1-2-13(16(23)24)17(19,20)21/h1-6,8,10H,7,9H2",WMYJEPBSVABOBU-UHFFFAOYSA-N,C17H12ClF3N2OS,384.0311,-,-,Compound_4634,Spectra_4634
4635,NULL,CAS_RN: NULL,1-(4-Chlorophenyl)-5-methyl-N-(2-{[3-(trifluoromethyl)benzyl]sulfanyl}ethyl)-1H-pyrazole-4-carboxamide,CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)NCCSCC3=CC(=CC=C3)C(F)(F)F,"InChI=1S/C21H19ClF3N3OS/c1-14-19(12-27-28(14)18-7-5-17(22)6-8-18)20(29)26-9-10-30-13-15-3-2-4-16(11-15)21(23,24)25/h2-8,11-12H,9-10,13H2,1H3,(H,26,29)",FQMLIOWKWPSVFW-UHFFFAOYSA-N,C21H19ClF3N3OS,453.0889,-,-,Compound_4635,Spectra_4635
4636,NULL,CAS_RN: NULL,"2-(1,3-Benzodioxol-5-yl)-4-(4-fluorophenyl)-1,3-thiazole",C1OC2=C(O1)C=C(C=C2)C3=NC(=CS3)C4=CC=C(C=C4)F,"InChI=1S/C16H10FNO2S/c17-12-4-1-10(2-5-12)13-8-21-16(18-13)11-3-6-14-15(7-11)20-9-19-14/h1-8H,9H2",BKRHRCPLVBFIRP-UHFFFAOYSA-N,C16H10FNO2S,299.0416,-,-,Compound_4636,Spectra_4636
4637,NULL,CAS_RN: NULL,2-({[2-(Trifluoromethoxy)benzyl]amino}carbonyl)benzoic acid,C1=CC=C(C(=C1)CNC(=O)C2=CC=CC=C2C(=O)O)OC(F)(F)F,"InChI=1S/C16H12F3NO4/c17-16(18,19)24-13-8-4-1-5-10(13)9-20-14(21)11-6-2-3-7-12(11)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)",HUXDWFVQDWJHGM-UHFFFAOYSA-N,C16H12F3NO4,339.0718,-,-,Compound_4637,Spectra_4637
4638,NULL,CAS_RN: NULL,N-Methyl-4-(5-propyl-2-pyrimidinyl)tetrahydro-1(2H)-pyrazinecarbothioamide,CCCC1=CN=C(N=C1)N2CCN(CC2)C(=S)NC,"InChI=1S/C13H21N5S/c1-3-4-11-9-15-12(16-10-11)17-5-7-18(8-6-17)13(19)14-2/h9-10H,3-8H2,1-2H3,(H,14,19)",ZNZYIZYPUAHJKT-UHFFFAOYSA-N,C13H21N5S,279.1518,-,-,Compound_4638,Spectra_4638
4639,NULL,CAS_RN: NULL,"2-{[4-Amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]thio}-1-(4-methylphenyl)ethan-1-one",CC1=CC=C(C=C1)C(=O)CSC2=NC(=C(S2)C(=O)C3=CC=C(C=C3)C)N,"InChI=1S/C20H18N2O2S2/c1-12-3-7-14(8-4-12)16(23)11-25-20-22-19(21)18(26-20)17(24)15-9-5-13(2)6-10-15/h3-10H,11,21H2,1-2H3",LPNJZZBBJUFWAV-UHFFFAOYSA-N,C20H18N2O2S2,382.0810,-,-,Compound_4639,Spectra_4639
4640,NULL,CAS_RN: NULL,Ethyl 4-[2-(4-chlorobenzoyl)hydrazino]-2-(2-thienyl)pyrimidine-5-carboxylate,CCOC(=O)C1=CN=C(N=C1NNC(=O)C2=CC=C(C=C2)Cl)C3=CC=CS3,"InChI=1S/C18H15ClN4O3S/c1-2-26-18(25)13-10-20-16(14-4-3-9-27-14)21-15(13)22-23-17(24)11-5-7-12(19)8-6-11/h3-10H,2H2,1H3,(H,23,24)(H,20,21,22)",DJDLIKORFZLXJH-UHFFFAOYSA-N,C18H15ClN4O3S,402.0553,-,-,Compound_4640,Spectra_4640
4641,NULL,CAS_RN: NULL,5-Methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-isoxazolecarboxamide,CC1=CC(=NO1)C(=O)NC2=C(C(=NN2C)C(F)(F)F)C3=CC=CC=C3,"InChI=1S/C16H13F3N4O2/c1-9-8-11(22-25-9)15(24)20-14-12(10-6-4-3-5-7-10)13(16(17,18)19)21-23(14)2/h3-8H,1-2H3,(H,20,24)",QFJGLWINCBLWLY-UHFFFAOYSA-N,C16H13F3N4O2,350.0991,-,-,Compound_4641,Spectra_4641
4642,NULL,CAS_RN: NULL,"2-[6-(4-Chlorophenoxy)-3-pyridyl]-4-methyl-1,3-thiazole",CC1=CSC(=N1)C2=CN=C(C=C2)OC3=CC=C(C=C3)Cl,"InChI=1S/C15H11ClN2OS/c1-10-9-20-15(18-10)11-2-7-14(17-8-11)19-13-5-3-12(16)4-6-13/h2-9H,1H3",SKWBAKSNCLXOLO-UHFFFAOYSA-N,C15H11ClN2OS,302.0281,-,-,Compound_4642,Spectra_4642
4643,NULL,CAS_RN: NULL,N-[4-(tert-Butyl)phenyl]-N'-(2-quinolinyl)urea,CC(C)(C)C1=CC=C(C=C1)NC(=O)NC2=NC3=CC=CC=C3C=C2,"InChI=1S/C20H21N3O/c1-20(2,3)15-9-11-16(12-10-15)21-19(24)23-18-13-8-14-6-4-5-7-17(14)22-18/h4-13H,1-3H3,(H2,21,22,23,24)",NUWKCHPZWLXBCH-UHFFFAOYSA-N,C20H21N3O,319.1685,-,-,Compound_4643,Spectra_4643
4644,NULL,CAS_RN: NULL,N-Amino(4-chloroanilino)methylideneguanidine,C1=CC(=CC=C1N=C(N)N=C(N)N)Cl,"InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)",HTYFFCPFVMJTKM-UHFFFAOYSA-N,C8H10ClN5,211.0625,-,-,Compound_4644,Spectra_4644
4645,NULL,CAS_RN: NULL,"4-Hydroxy-3-{[5-(methylthio)-1,3,4-thiadiazol-2-yl]thio}pent-3-en-2-one",CC(=C(C(=O)C)SC1=NN=C(S1)SC)O,"InChI=1S/C8H10N2O2S3/c1-4(11)6(5(2)12)14-8-10-9-7(13-3)15-8/h11H,1-3H3/b6-4-",ZGFCGPIQLOURTI-XQRVVYSFSA-N,C8H10N2O2S3,261.9904,-,-,Compound_4645,Spectra_4645
4646,NULL,CAS_RN: NULL,"2-(1-Methyl-1H-pyrrol-2-yl)-3-(3,4,5-trimethoxyphenyl)acrylonitrile",CN1C=CC=C1C(=CC2=CC(=C(C(=C2)OC)OC)OC)C#N,"InChI=1S/C17H18N2O3/c1-19-7-5-6-14(19)13(11-18)8-12-9-15(20-2)17(22-4)16(10-12)21-3/h5-10H,1-4H3/b13-8+",ZIZRZEJZNZCQIZ-MDWZMJQESA-N,C17H18N2O3,298.1317,-,-,Compound_4646,Spectra_4646
4647,NULL,CAS_RN: NULL,(4-Chlorophenyl){5-[3-(4-chlorophenyl)-5-methylisoxazol-4-yl]-1H-pyrazol-1-yl}methanone,CC1=C(C(=NO1)C2=CC=C(C=C2)Cl)C3=CC=NN3C(=O)C4=CC=C(C=C4)Cl,"InChI=1S/C20H13Cl2N3O2/c1-12-18(19(24-27-12)13-2-6-15(21)7-3-13)17-10-11-23-25(17)20(26)14-4-8-16(22)9-5-14/h2-11H,1H3",XDNAMIUZBGJMQZ-UHFFFAOYSA-N,C20H13Cl2N3O2,397.0385,-,-,Compound_4647,Spectra_4647
4648,NULL,CAS_RN: NULL,5-{[4-(Methoxycarbonyl)-3-thienyl]amino}-5-oxo-3-phenylpentanoic acid,COC(=O)C1=CSC=C1NC(=O)CC(CC(=O)O)C2=CC=CC=C2,"InChI=1S/C17H17NO5S/c1-23-17(22)13-9-24-10-14(13)18-15(19)7-12(8-16(20)21)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3,(H,18,19)(H,20,21)",UJOHJOGUOWCXRB-UHFFFAOYSA-N,C17H17NO5S,347.0827,-,-,Compound_4648,Spectra_4648
4649,NULL,CAS_RN: NULL,"2-[(4-Fluorophenyl)imino]-3-(2-oxo-2-phenylethyl)-2,3-dihydro-4H-1,3-benzoxazin-4-one",C1=CC=C(C=C1)C(=O)CN2C(=O)C3=CC=CC=C3OC2=NC4=CC=C(C=C4)F,"InChI=1S/C22H15FN2O3/c23-16-10-12-17(13-11-16)24-22-25(14-19(26)15-6-2-1-3-7-15)21(27)18-8-4-5-9-20(18)28-22/h1-13H,14H2/b24-22-",OMBBFYFIWSOLPP-GYHWCHFESA-N,C22H15FN2O3,374.1067,-,-,Compound_4649,Spectra_4649
4650,NULL,CAS_RN: NULL,"Ethyl 4-[({5-[(cyclopropylmethyl)thio]-1,3,4-thiadiazol-2-yl}thio)methyl]-2-phenyl-1,3-thiazole-5-carboxylate",CCOC(=O)C1=C(N=C(S1)C2=CC=CC=C2)CSC3=NN=C(S3)SCC4CC4,"InChI=1S/C19H19N3O2S4/c1-2-24-17(23)15-14(20-16(27-15)13-6-4-3-5-7-13)11-26-19-22-21-18(28-19)25-10-12-8-9-12/h3-7,12H,2,8-11H2,1H3",PPSMMRHSUTVCEM-UHFFFAOYSA-N,C19H19N3O2S4,449.0360,-,-,Compound_4650,Spectra_4650
4651,NULL,CAS_RN: NULL,Ethyl 1-[(3-chloro-4-fluorophenyl)sulfonyl]-3-piperidinecarboxylate,CCOC(=O)C1CCCN(C1)S(=O)(=O)C2=CC(=C(C=C2)F)Cl,"InChI=1S/C14H17ClFNO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)11-5-6-13(16)12(15)8-11/h5-6,8,10H,2-4,7,9H2,1H3",MHGANWAVSWKTLS-UHFFFAOYSA-N,C14H17ClFNO4S,349.0551,-,-,Compound_4651,Spectra_4651
4652,NULL,CAS_RN: NULL,N1-(4-Bromo-3-methylphenyl)azepane-1-carbothioamide,CC1=C(C=CC(=C1)NC(=S)N2CCCCCC2)Br,"InChI=1S/C14H19BrN2S/c1-11-10-12(6-7-13(11)15)16-14(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)",HNOPYKKQBOOSDW-UHFFFAOYSA-N,C14H19BrN2S,326.0452,-,-,Compound_4652,Spectra_4652
4653,NULL,CAS_RN: NULL,"2,5,7-Trimethyl-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-1-one",Cc1c2cnn(c(=O)c2c([nH]1)C)C,"InChI=1S/C9H11N3O/c1-5-7-4-10-12(3)9(13)8(7)6(2)11-5/h4,11H,1-3H3",BAJNXTBBZPQOMC-UHFFFAOYSA-N,C9H11N3O,177.0902,-,-,Compound_4653,Spectra_4653
4654,NULL,CAS_RN: NULL,"Ethyl 8,9-dimethoxy-3-phenyl-2-(2-phenyldiazenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate",CCOC(=O)C1=C2C3=CC(=C(C=C3CCN2C(=C1N=NC4=CC=CC=C4)C5=CC=CC=C5)OC)OC,"InChI=1S/C29H27N3O4/c1-4-36-29(33)25-26(31-30-21-13-9-6-10-14-21)27(19-11-7-5-8-12-19)32-16-15-20-17-23(34-2)24(35-3)18-22(20)28(25)32/h5-14,17-18H,4,15-16H2,1-3H3/b31-30+",XHCRITZJIAXACK-NVQSTNCTSA-N,C29H27N3O4,481.2002,-,-,Compound_4654,Spectra_4654
4655,NULL,CAS_RN: NULL,Ethyl 5-(4-chlorophenyl)-2-({[(2-furylcarbonyl)oxy]imino}methyl)-3-furoate,CCOC(=O)C1=C(OC(=C1)C2=CC=C(C=C2)Cl)C=NOC(=O)C3=CC=CO3,"InChI=1S/C19H14ClNO6/c1-2-24-18(22)14-10-16(12-5-7-13(20)8-6-12)26-17(14)11-21-27-19(23)15-4-3-9-25-15/h3-11H,2H2,1H3/b21-11+",QFDDPCMFVMDEIU-SRZZPIQSSA-N,C19H14ClNO6,387.0510,-,-,Compound_4655,Spectra_4655
4656,NULL,CAS_RN: NULL,N-(3-Amino-4-chlorophenyl)-2-hydroxybenzamide,C1=CC=C(C(=C1)C(=O)NC2=CC(=C(C=C2)Cl)N)O,"InChI=1S/C13H11ClN2O2/c14-10-6-5-8(7-11(10)15)16-13(18)9-3-1-2-4-12(9)17/h1-7,17H,15H2,(H,16,18)",YWYXXXCBIQVHIE-UHFFFAOYSA-N,C13H11ClN2O2,262.0509,-,-,Compound_4656,Spectra_4656
4657,182564416,CAS_RN: 182564-41-6,4-Fluoro-N-(1H-indol-5-yl)benzamide,C1=CC(=CC=C1C(=O)NC2=CC3=C(C=C2)NC=C3)F,"InChI=1S/C15H11FN2O/c16-12-3-1-10(2-4-12)15(19)18-13-5-6-14-11(9-13)7-8-17-14/h1-9,17H,(H,18,19)",RQJUZWRDCVBOMH-UHFFFAOYSA-N,C15H11FN2O,254.0855,-,-,Compound_4657,Spectra_4657
4658,NULL,CAS_RN: NULL,"3-(2,4-Dichlorophenyl)-4-(3-pyridyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione",C1=CC(=CN=C1)N2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl,"InChI=1S/C13H8Cl2N4S/c14-8-3-4-10(11(15)6-8)12-17-18-13(20)19(12)9-2-1-5-16-7-9/h1-7H,(H,18,20)",WRGFBPCYXYHYLO-UHFFFAOYSA-N,C13H8Cl2N4S,321.9847,-,-,Compound_4658,Spectra_4658
4659,NULL,CAS_RN: NULL,"N,N-Dimethyl(4-{5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)sulfamate",CN(C)S(=O)(=O)OC1=CC=C(C=C1)C2=NOC(=N2)C3=CC=C(C=C3)OC(F)(F)F,"InChI=1S/C17H14F3N3O5S/c1-23(2)29(24,25)28-14-9-3-11(4-10-14)15-21-16(27-22-15)12-5-7-13(8-6-12)26-17(18,19)20/h3-10H,1-2H3",JDBQAVLNIWQIIS-UHFFFAOYSA-N,C17H14F3N3O5S,429.0606,-,-,Compound_4659,Spectra_4659
4660,NULL,CAS_RN: NULL,Allyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate,C=CCSC(=NC1=CC=CC=C1)C(C#N)C2=NC3=CC=CC=C3N2,"InChI=1S/C19H16N4S/c1-2-12-24-19(21-14-8-4-3-5-9-14)15(13-20)18-22-16-10-6-7-11-17(16)23-18/h2-11,15H,1,12H2,(H,22,23)/b21-19-",HZILCQONIALCAS-VZCXRCSSSA-N,C19H16N4S,332.1096,-,-,Compound_4660,Spectra_4660
4661,874765556,CAS_RN: 874765-55-6,5-Oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid,C1C(CN(C1=O)C2=CC=C(C=C2)OC(F)(F)F)C(=O)O,"InChI=1S/C12H10F3NO4/c13-12(14,15)20-9-3-1-8(2-4-9)16-6-7(11(18)19)5-10(16)17/h1-4,7H,5-6H2,(H,18,19)",XEGOMPWWQGMOQJ-UHFFFAOYSA-N,C12H10F3NO4,289.0562,-,-,Compound_4661,Spectra_4661
4662,NULL,CAS_RN: NULL,2-({[(Cyanoimino)(methylthio)methyl]amino}methyl)pyridine,CSC(=NCC1=CC=CC=N1)NC#N,"InChI=1S/C9H10N4S/c1-14-9(13-7-10)12-6-8-4-2-3-5-11-8/h2-5H,6H2,1H3,(H,12,13)",MCYAAHNWXIUMFS-UHFFFAOYSA-N,C9H10N4S,206.0626,-,-,Compound_4662,Spectra_4662
4663,NULL,CAS_RN: NULL,"1,3-Dimethyl-N-[2-(1-pyrrolidinyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide",CC1=NN(C(=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCCC3)C,"InChI=1S/C17H19F3N4O/c1-11-9-15(23(2)22-11)16(25)21-13-10-12(17(18,19)20)5-6-14(13)24-7-3-4-8-24/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,21,25)",JMDIGVAHKHXSHM-UHFFFAOYSA-N,C17H19F3N4O,352.1511,DTXSID80186770,DTXSID80186770,Compound_4663,Spectra_4663
4664,NULL,CAS_RN: NULL,N-(2-Methylbutyl)-N'-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)thiourea,CCC(C)CNC(=S)NC1=CN=C(C=C1)N2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F,"InChI=1S/C21H27F3N6S/c1-3-15(2)12-27-20(31)28-17-5-7-19(26-14-17)30-10-8-29(9-11-30)18-6-4-16(13-25-18)21(22,23)24/h4-7,13-15H,3,8-12H2,1-2H3,(H2,27,28,31)",CQYACWQCVYTROC-UHFFFAOYSA-N,C21H27F3N6S,452.1970,-,-,Compound_4664,Spectra_4664
4665,NULL,CAS_RN: NULL,Methyl N-(5-methyl-1-phenyl-1H-pyrazol-3-yl)carbamate,CC1=CC(=NN1C2=CC=CC=C2)NC(=O)OC,"InChI=1S/C12H13N3O2/c1-9-8-11(13-12(16)17-2)14-15(9)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,14,16)",IAIJDORQFIWZAY-UHFFFAOYSA-N,C12H13N3O2,231.1008,-,-,Compound_4665,Spectra_4665
4666,NULL,CAS_RN: NULL,Ethyl 4-(2-methoxyphenyl)piperazine-1-carboxylate,CCOC(=O)N1CCN(CC1)C2=CC=CC=C2OC,"InChI=1S/C14H20N2O3/c1-3-19-14(17)16-10-8-15(9-11-16)12-6-4-5-7-13(12)18-2/h4-7H,3,8-11H2,1-2H3",YFDOAOHRTFGTEU-UHFFFAOYSA-N,C14H20N2O3,264.1474,DTXSID90384528,DTXSID90384528,Compound_4666,Spectra_4666
4667,NULL,CAS_RN: NULL,"N-(2,4-Difluorophenyl)-4-(dimethylamino)nicotinamide",CN(C)C1=C(C=NC=C1)C(=O)NC2=C(C=C(C=C2)F)F,"InChI=1S/C14H13F2N3O/c1-19(2)13-5-6-17-8-10(13)14(20)18-12-4-3-9(15)7-11(12)16/h3-8H,1-2H3,(H,18,20)",SEELEHLAUTYYQH-UHFFFAOYSA-N,C14H13F2N3O,277.1027,-,-,Compound_4667,Spectra_4667
4668,NULL,CAS_RN: NULL,"1-(1-Benzothiophen-3-yl)-2-{[4-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-4H-1,2,4-triazol-3-yl]sulfanyl}-1-ethanone",C1C(CC2=CC=CC=C21)N3C(=O)NN=C3SCC(=O)C4=CSC5=CC=CC=C54,"InChI=1S/C21H17N3O2S2/c25-18(17-11-27-19-8-4-3-7-16(17)19)12-28-21-23-22-20(26)24(21)15-9-13-5-1-2-6-14(13)10-15/h1-8,11,15H,9-10,12H2,(H,22,26)",VEXYUUXJFRIXSA-UHFFFAOYSA-N,C21H17N3O2S2,407.0762,-,-,Compound_4668,Spectra_4668
4669,NULL,CAS_RN: NULL,"3-[2-(Benzyloxy)-3,6-dimethoxyphenyl]-1H-pyrazole",COC1=C(C(=C(C=C1)OC)OCC2=CC=CC=C2)C3=CC=NN3,"InChI=1S/C18H18N2O3/c1-21-15-8-9-16(22-2)18(17(15)14-10-11-19-20-14)23-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,19,20)",SXANKDJNFANLSS-UHFFFAOYSA-N,C18H18N2O3,310.1317,-,-,Compound_4669,Spectra_4669
4670,NULL,CAS_RN: NULL,N2-(2-{[3-Nitro-6-({2-[(2-thienylcarbonyl)amino]phenyl}thio)-2-pyridyl]thio}phenyl)thiophene-2-carboxamide,c1ccc(c(c1)NC(=O)c1cccs1)Sc1ccc(c(n1)Sc1ccccc1NC(=O)c1cccs1)N(=O)=O,"InChI=1S/C27H18N4O4S4/c32-25(22-11-5-15-36-22)28-17-7-1-3-9-20(17)38-24-14-13-19(31(34)35)27(30-24)39-21-10-4-2-8-18(21)29-26(33)23-12-6-16-37-23/h1-16H,(H,28,32)(H,29,33)",QAEDFMAXJWWBJA-UHFFFAOYSA-N,C27H18N4O4S4,590.0211,-,-,Compound_4670,Spectra_4670
4671,NULL,CAS_RN: NULL,N-(1-Methyl-3-phenyl-1H-pyrazol-5-yl)-2-thiophenecarboxamide,CN1C(=CC(=N1)C2=CC=CC=C2)NC(=O)C3=CC=CS3,"InChI=1S/C15H13N3OS/c1-18-14(16-15(19)13-8-5-9-20-13)10-12(17-18)11-6-3-2-4-7-11/h2-10H,1H3,(H,16,19)",IUIQSFBTULIABA-UHFFFAOYSA-N,C15H13N3OS,283.0779,-,-,Compound_4671,Spectra_4671
4672,NULL,CAS_RN: NULL,"N'-(4-Chlorophenyl)-N,N-bis(4-methoxybenzyl)urea",COC1=CC=C(C=C1)CN(CC2=CC=C(C=C2)OC)C(=O)NC3=CC=C(C=C3)Cl,"InChI=1S/C23H23ClN2O3/c1-28-21-11-3-17(4-12-21)15-26(16-18-5-13-22(29-2)14-6-18)23(27)25-20-9-7-19(24)8-10-20/h3-14H,15-16H2,1-2H3,(H,25,27)",AZZUIRHJIOWKDE-UHFFFAOYSA-N,C23H23ClN2O3,410.1397,-,-,Compound_4672,Spectra_4672
4673,NULL,CAS_RN: NULL,Ethyl 4-[(2-oxopiperidino)methyl]tetrahydropyrazine-1(2H)-carboxylate,CCOC(=O)N1CCN(CC1)CN2CCCCC2=O,"InChI=1S/C13H23N3O3/c1-2-19-13(18)15-9-7-14(8-10-15)11-16-6-4-3-5-12(16)17/h2-11H2,1H3",GYQYIXMTSFAOOU-UHFFFAOYSA-N,C13H23N3O3,269.1739,-,-,Compound_4673,Spectra_4673
4674,NULL,CAS_RN: NULL,N-(2-Hydroxyphenyl)-2-(3-methyl-5-isoxazolyl)benzamide,CC1=NOC(=C1)C2=CC=CC=C2C(=O)NC3=CC=CC=C3O,"InChI=1S/C17H14N2O3/c1-11-10-16(22-19-11)12-6-2-3-7-13(12)17(21)18-14-8-4-5-9-15(14)20/h2-10,20H,1H3,(H,18,21)",IMQHTOOGFOBXAT-UHFFFAOYSA-N,C17H14N2O3,294.1004,-,-,Compound_4674,Spectra_4674
4675,NULL,CAS_RN: NULL,3-Nitroquinolin-4-ol,c1ccc2c(c1)c(=O)c(c[nH]2)N(=O)=O,"InChI=1S/C9H6N2O3/c12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14/h1-5H,(H,10,12)",ZWISCKSGNCMAQO-UHFFFAOYSA-N,C9H6N2O3,190.0378,-,-,Compound_4675,Spectra_4675
4676,NULL,CAS_RN: NULL,Methyl 1-(4-fluorophenyl)-5-{2-[4-(trifluoromethyl)phenyl]carbohydrazonoyl}-1H-pyrrole-2-carboxylate,COC(=O)C1=CC=C(N1C2=CC=C(C=C2)F)C=NNC3=CC=C(C=C3)C(F)(F)F,"InChI=1S/C20H15F4N3O2/c1-29-19(28)18-11-10-17(27(18)16-8-4-14(21)5-9-16)12-25-26-15-6-2-13(3-7-15)20(22,23)24/h2-12,26H,1H3/b25-12+",ZVSXMLPUEUVHRP-BRJLIKDPSA-N,C20H15F4N3O2,405.1100,-,-,Compound_4676,Spectra_4676
4677,NULL,CAS_RN: NULL,4-Fluoro-N-(3-methyl-5-cinnolinyl)benzenesulfonamide,CC1=NN=C2C=CC=C(C2=C1)NS(=O)(=O)C3=CC=C(C=C3)F,"InChI=1S/C15H12FN3O2S/c1-10-9-13-14(18-17-10)3-2-4-15(13)19-22(20,21)12-7-5-11(16)6-8-12/h2-9,19H,1H3",BTMUKNBFSZJDDR-UHFFFAOYSA-N,C15H12FN3O2S,317.0634,-,-,Compound_4677,Spectra_4677
4678,NULL,CAS_RN: NULL,"3-(2-Methoxyphenyl)-5-[(3-nitro-2-thienyl)thio]-4-phenyl-4H-1,2,4-triazole",COc1ccccc1c1nnc(n1c1ccccc1)Sc1c(ccs1)N(=O)=O,"InChI=1S/C19H14N4O3S2/c1-26-16-10-6-5-9-14(16)17-20-21-19(22(17)13-7-3-2-4-8-13)28-18-15(23(24)25)11-12-27-18/h2-12H,1H3",AOUQPXDZGPBXBD-UHFFFAOYSA-N,C19H14N4O3S2,410.0507,-,-,Compound_4678,Spectra_4678
4679,NULL,CAS_RN: NULL,"Dimethyl 2,6-dimethyl-4-(2-thienyl)pyridine-3,5-dicarboxylate",CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CS2)C(=O)OC,"InChI=1S/C15H15NO4S/c1-8-11(14(17)19-3)13(10-6-5-7-21-10)12(9(2)16-8)15(18)20-4/h5-7H,1-4H3",SLZGKILOTAGHIY-UHFFFAOYSA-N,C15H15NO4S,305.0722,-,-,Compound_4679,Spectra_4679
4680,NULL,CAS_RN: NULL,4-[(1-Methyl-3-phenyl-1H-pyrazol-5-yl)amino]-4-oxobutanoic acid,CN1C(=CC(=N1)C2=CC=CC=C2)NC(=O)C3=NC=CN=C3C(=O)O,"InChI=1S/C16H13N5O3/c1-21-12(9-11(20-21)10-5-3-2-4-6-10)19-15(22)13-14(16(23)24)18-8-7-17-13/h2-9H,1H3,(H,19,22)(H,23,24)",NFRXFVVHLIFKHY-UHFFFAOYSA-N,C16H13N5O3,323.1018,-,-,Compound_4680,Spectra_4680
4681,NULL,CAS_RN: NULL,"4-Allyl-5-{[(5-bromo-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]methyl}-4H-1,2,4-triazole-3-thiol",CC1=CC(=C(C2=C1CCC2)OCC3=NNC(=S)N3CC=C)Br,"InChI=1S/C16H18BrN3OS/c1-3-7-20-14(18-19-16(20)22)9-21-15-12-6-4-5-11(12)10(2)8-13(15)17/h3,8H,1,4-7,9H2,2H3,(H,19,22)",DZWBLASOPXXFIW-UHFFFAOYSA-N,C16H18BrN3OS,379.0354,-,-,Compound_4681,Spectra_4681
4682,NULL,CAS_RN: NULL,"Diethyl 2-({[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]amino}methylidene)malonate",CCOC(=O)C1=CSC(=N1)NC=C(C(=O)OCC)C(=O)OCC,"InChI=1S/C14H18N2O6S/c1-4-20-11(17)9(12(18)21-5-2)7-15-14-16-10(8-23-14)13(19)22-6-3/h7-8H,4-6H2,1-3H3,(H,15,16)",CBJGHOOLKBSHFQ-UHFFFAOYSA-N,C14H18N2O6S,342.0886,DTXSID10201086,DTXSID10201086,Compound_4682,Spectra_4682
4683,NULL,CAS_RN: NULL,8-(2-Pyridinyloxy)quinoline,C1=CC=NC(=C1)OC2=CC=CC3=C2N=CC=C3,InChI=1S/C14H10N2O/c1-2-9-15-13(8-1)17-12-7-3-5-11-6-4-10-16-14(11)12/h1-10H,WQJUGAMQYDCFQM-UHFFFAOYSA-N,C14H10N2O,222.0793,-,-,Compound_4683,Spectra_4683
4684,NULL,CAS_RN: NULL,"2,3-Dimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one",CC1C(SC2=CC=CC=C2NC1=O)C,"InChI=1S/C11H13NOS/c1-7-8(2)14-10-6-4-3-5-9(10)12-11(7)13/h3-8H,1-2H3,(H,12,13)",GTUFEXDPRZPSSZ-UHFFFAOYSA-N,C11H13NOS,207.0718,-,-,Compound_4684,Spectra_4684
4685,NULL,CAS_RN: NULL,"N4-{[5-(Methylthio)-2-thienyl]methyl}-3,5-dimethylisoxazole-4-carboxamide",CC1=C(C(=NO1)C)C(=O)NCC2=CC=C(S2)SC,"InChI=1S/C12H14N2O2S2/c1-7-11(8(2)16-14-7)12(15)13-6-9-4-5-10(17-3)18-9/h4-5H,6H2,1-3H3,(H,13,15)",LDEWAVCZLXNVMN-UHFFFAOYSA-N,C12H14N2O2S2,282.0497,-,-,Compound_4685,Spectra_4685
4686,NULL,CAS_RN: NULL,"2-{3-Phenyl-3-[(1-phenyl-1H-1,2,3,4-tetraazol-5-yl)thio]prop-2-enylidene}malononitrile",C1=CC=C(C=C1)C(=CC=C(C#N)C#N)SC2=NN=NN2C3=CC=CC=C3,InChI=1S/C19H12N6S/c20-13-15(14-21)11-12-18(16-7-3-1-4-8-16)26-19-22-23-24-25(19)17-9-5-2-6-10-17/h1-12H/b18-12-,HDLNIBLFVGVGTD-PDGQHHTCSA-N,C19H12N6S,356.0844,-,-,Compound_4686,Spectra_4686
4687,NULL,CAS_RN: NULL,"4-(tert-Butyl)phenyl N-[4-(1,2,3-thiadiazol-4-yl)benzoyl]carbamate",CC(C)(C)C1=CC=C(C=C1)OC(=O)NC(=O)C2=CC=C(C=C2)C3=CSN=N3,"InChI=1S/C20H19N3O3S/c1-20(2,3)15-8-10-16(11-9-15)26-19(25)21-18(24)14-6-4-13(5-7-14)17-12-27-23-22-17/h4-12H,1-3H3,(H,21,24,25)",SEVDFIRBPPJURJ-UHFFFAOYSA-N,C20H19N3O3S,381.1147,-,-,Compound_4687,Spectra_4687
4688,NULL,CAS_RN: NULL,"7-(1,3-Benzothiazol-2-ylsulfanyl)-3-(2-chlorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine",C1=CC=C(C(=C1)CN2C3=C(C(=NC=N3)SC4=NC5=CC=CC=C5S4)N=N2)Cl,"InChI=1S/C18H11ClN6S2/c19-12-6-2-1-5-11(12)9-25-16-15(23-24-25)17(21-10-20-16)27-18-22-13-7-3-4-8-14(13)26-18/h1-8,10H,9H2",MVDIFGRTOJUIAP-UHFFFAOYSA-N,C18H11ClN6S2,410.0175,-,-,Compound_4688,Spectra_4688
4689,NULL,CAS_RN: NULL,"2-Imino-1-isobutyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carbonitrile",CC(C)CN1C2=C(C=C(C1=N)C#N)C(=O)N3C=CC=CC3=N2,"InChI=1S/C16H15N5O/c1-10(2)9-21-14(18)11(8-17)7-12-15(21)19-13-5-3-4-6-20(13)16(12)22/h3-7,10,18H,9H2,1-2H3",YELKTKAMCGCJRL-UHFFFAOYSA-N,C16H15N5O,293.1277,-,-,Compound_4689,Spectra_4689
4690,NULL,CAS_RN: NULL,"N-[4-(1,3-Benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide",C1COC2=CC=CC(=C2OC1)C(=O)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5S4,"InChI=1S/C23H18N2O3S/c26-22(17-5-3-7-19-21(17)28-14-4-13-27-19)24-16-11-9-15(10-12-16)23-25-18-6-1-2-8-20(18)29-23/h1-3,5-12H,4,13-14H2,(H,24,26)",HNOOESVXWOOHCI-UHFFFAOYSA-N,C23H18N2O3S,402.1038,-,-,Compound_4690,Spectra_4690
4691,NULL,CAS_RN: NULL,"8,9-Dimethoxy-2-(2-phenyldiazenyl)-3-(2-thienyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile",COC1=C(C=C2C(=C1)CCN3C2=C(C(=C3C4=CC=CS4)N=NC5=CC=CC=C5)C#N)OC,"InChI=1S/C25H20N4O2S/c1-30-20-13-16-10-11-29-24(18(16)14-21(20)31-2)19(15-26)23(25(29)22-9-6-12-32-22)28-27-17-7-4-3-5-8-17/h3-9,12-14H,10-11H2,1-2H3/b28-27+",JFNLTDTWQZFDQZ-BYYHNAKLSA-N,C25H20N4O2S,440.1307,-,-,Compound_4691,Spectra_4691
4692,NULL,CAS_RN: NULL,"[4-(Dimethylamino)phenyl](1,2,3,4-tetrahydroquinolin-1-yl)methanone",CN(C)C1=CC=C(C=C1)C(=O)N2CCCC3=CC=CC=C32,"InChI=1S/C18H20N2O/c1-19(2)16-11-9-15(10-12-16)18(21)20-13-5-7-14-6-3-4-8-17(14)20/h3-4,6,8-12H,5,7,13H2,1-2H3",LEHWJTKGWJAYCI-UHFFFAOYSA-N,C18H20N2O,280.1576,-,-,Compound_4692,Spectra_4692
4693,NULL,CAS_RN: NULL,N-(Cyclopropylmethyl)-N'-[2-({[(cyclopropylmethyl)amino]carbothioyl}amino)ethyl]thiourea,C1CC1CNC(=S)NCCNC(=S)NCC2CC2,"InChI=1S/C12H22N4S2/c17-11(15-7-9-1-2-9)13-5-6-14-12(18)16-8-10-3-4-10/h9-10H,1-8H2,(H2,13,15,17)(H2,14,16,18)",VLLIWSTYIXEHNF-UHFFFAOYSA-N,C12H22N4S2,286.1286,-,-,Compound_4693,Spectra_4693
4694,NULL,CAS_RN: NULL,"N-[2-(3-Thienylmethyl)-1,3-thiazol-4-yl]-N'-[3-(trifluoromethyl)phenyl]urea",C1=CC(=CC(=C1)NC(=O)NC2=CSC(=N2)CC3=CSC=C3)C(F)(F)F,"InChI=1S/C16H12F3N3OS2/c17-16(18,19)11-2-1-3-12(7-11)20-15(23)22-13-9-25-14(21-13)6-10-4-5-24-8-10/h1-5,7-9H,6H2,(H2,20,22,23)",SIHIJHZLTJICLP-UHFFFAOYSA-N,C16H12F3N3OS2,383.0374,-,-,Compound_4694,Spectra_4694
4695,NULL,CAS_RN: NULL,5-Butyl-2-mercapto-6-(methoxymethyl)pyrimidin-4-ol,CCCCC1=C(NC(=S)NC1=O)COC,"InChI=1S/C10H16N2O2S/c1-3-4-5-7-8(6-14-2)11-10(15)12-9(7)13/h3-6H2,1-2H3,(H2,11,12,13,15)",CPILUZFECPOURI-UHFFFAOYSA-N,C10H16N2O2S,228.0932,-,-,Compound_4695,Spectra_4695
4696,NULL,CAS_RN: NULL,"5-(2-Chloro-6-fluorobenzyl)-6-methyl-2-(prop-2-ynylthio)pyrimidin-4-yl N,N-dimethylcarbamate",CC1=C(C(=NC(=N1)SCC#C)OC(=O)N(C)C)CC2=C(C=CC=C2Cl)F,"InChI=1S/C18H17ClFN3O2S/c1-5-9-26-17-21-11(2)12(16(22-17)25-18(24)23(3)4)10-13-14(19)7-6-8-15(13)20/h1,6-8H,9-10H2,2-4H3",DEXLNSYSVGQSMK-UHFFFAOYSA-N,C18H17ClFN3O2S,393.0714,-,-,Compound_4696,Spectra_4696
4697,NULL,CAS_RN: NULL,"2-(2,3-Dihydro-1H-indol-1-yl)-N-(2,5-dioxo-4-phenylpiperazino)acetamide",C1CN(C2=CC=CC=C21)CC(=O)NN3CC(=O)N(CC3=O)C4=CC=CC=C4,"InChI=1S/C20H20N4O3/c25-18(12-22-11-10-15-6-4-5-9-17(15)22)21-24-14-19(26)23(13-20(24)27)16-7-2-1-3-8-16/h1-9H,10-14H2,(H,21,25)",IFFBUMNWUKUHJB-UHFFFAOYSA-N,C20H20N4O3,364.1535,-,-,Compound_4697,Spectra_4697
4698,NULL,CAS_RN: NULL,2-(4-Benzhydrylpiperidino)-3-chloro-5-(trifluoromethyl)pyridine,C1CN(CCC1C(C2=CC=CC=C2)C3=CC=CC=C3)C4=C(C=C(C=N4)C(F)(F)F)Cl,"InChI=1S/C24H22ClF3N2/c25-21-15-20(24(26,27)28)16-29-23(21)30-13-11-19(12-14-30)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,19,22H,11-14H2",IEMANPPLDXBGRP-UHFFFAOYSA-N,C24H22ClF3N2,430.1424,-,-,Compound_4698,Spectra_4698
4699,NULL,CAS_RN: NULL,N-Acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoacrylamide,CC(=O)NC(=O)C(=CNC1=CC(=C(C=C1)F)Cl)C#N,"InChI=1S/C12H9ClFN3O2/c1-7(18)17-12(19)8(5-15)6-16-9-2-3-11(14)10(13)4-9/h2-4,6,16H,1H3,(H,17,18,19)/b8-6+",OSRHQIMVDRFFKJ-SOFGYWHQSA-N,C12H9ClFN3O2,281.0367,-,-,Compound_4699,Spectra_4699
4700,NULL,CAS_RN: NULL,"4-{[5-(Benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one",CN1C(=NN=C1SCC2=CC=CC=C2)CN3C(=O)CSC4=C3C=C(C=C4)C(F)(F)F,"InChI=1S/C20H17F3N4OS2/c1-26-17(24-25-19(26)30-11-13-5-3-2-4-6-13)10-27-15-9-14(20(21,22)23)7-8-16(15)29-12-18(27)28/h2-9H,10-12H2,1H3",UUIQUQBQYHQZKF-UHFFFAOYSA-N,C20H17F3N4OS2,450.0796,-,-,Compound_4700,Spectra_4700
4701,NULL,CAS_RN: NULL,"5-Oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-7-yl benzoate",C1CC2=CC=CC3=C2N(C1)C(=O)C=C3OC(=O)C4=CC=CC=C4,"InChI=1S/C19H15NO3/c21-17-12-16(23-19(22)14-6-2-1-3-7-14)15-10-4-8-13-9-5-11-20(17)18(13)15/h1-4,6-8,10,12H,5,9,11H2",PKCFWPPMWXRPOQ-UHFFFAOYSA-N,C19H15NO3,305.1052,-,-,Compound_4701,Spectra_4701
4702,NULL,CAS_RN: NULL,Methyl (1-adamantylamino)methanehydrazonothioate,CSC(=NC12CC3CC(C1)CC(C3)C2)NN,"InChI=1S/C12H21N3S/c1-16-11(15-13)14-12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7,13H2,1H3,(H,14,15)",GYSYBBZNIBNVES-UHFFFAOYSA-N,C12H21N3S,239.1456,-,-,Compound_4702,Spectra_4702
4703,NULL,CAS_RN: NULL,"4-[(4-Chloroanilino)(phenyl)methylidene]-1-(4-chlorophenyl)-5-thioxopyrrolidine-2,3-dione",C1=CC=C(C=C1)C(=C2C(=O)C(=O)N(C2=S)C3=CC=C(C=C3)Cl)NC4=CC=C(C=C4)Cl,"InChI=1S/C23H14Cl2N2O2S/c24-15-6-10-17(11-7-15)26-20(14-4-2-1-3-5-14)19-21(28)22(29)27(23(19)30)18-12-8-16(25)9-13-18/h1-13,26H/b20-19-",DEUZGKRUOOUGCX-VXPUYCOJSA-N,C23H14Cl2N2O2S,452.0153,-,-,Compound_4703,Spectra_4703
4704,NULL,CAS_RN: NULL,Ethyl 2-cyano-2-[2-(3-phenyl-1H-pyrazol-5-yl)hydrazono]acetate,CCOC(=O)C(=NNC1=NNC(=C1)C2=CC=CC=C2)C#N,"InChI=1S/C14H13N5O2/c1-2-21-14(20)12(9-15)17-19-13-8-11(16-18-13)10-6-4-3-5-7-10/h3-8H,2H2,1H3,(H2,16,18,19)/b17-12+",NXHYXZLHJLIWMK-SFQUDFHCSA-N,C14H13N5O2,283.1069,-,-,Compound_4704,Spectra_4704
4705,NULL,CAS_RN: NULL,N-[1-(tert-Butyl)-3-cyclopropyl-1H-pyrazol-5-yl]benzamide,CC(C)(C)N1C(=CC(=N1)C2CC2)NC(=O)C3=CC=CC=C3,"InChI=1S/C17H21N3O/c1-17(2,3)20-15(11-14(19-20)12-9-10-12)18-16(21)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,18,21)",BBRYOXPRHQGNPK-UHFFFAOYSA-N,C17H21N3O,283.1685,-,-,Compound_4705,Spectra_4705
4706,130506853,CAS_RN: 130506-85-3,"1-(2,7-Dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-one",CC1=NN2C(=C(C=NC2=C1)C(=O)C)C,"InChI=1S/C10H11N3O/c1-6-4-10-11-5-9(8(3)14)7(2)13(10)12-6/h4-5H,1-3H3",MYWBEGOUWKJCEB-UHFFFAOYSA-N,C10H11N3O,189.0902,-,-,Compound_4706,Spectra_4706
4707,NULL,CAS_RN: NULL,"2-(4-Chlorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-ol",C1C2=C(CS1)NC(=NC2=O)C3=CC=C(C=C3)Cl,"InChI=1S/C12H9ClN2OS/c13-8-3-1-7(2-4-8)11-14-10-6-17-5-9(10)12(16)15-11/h1-4H,5-6H2,(H,14,15,16)",ZJBPPDRWSRJCBB-UHFFFAOYSA-N,C12H9ClN2OS,264.0124,-,-,Compound_4707,Spectra_4707
4708,NULL,CAS_RN: NULL,"Ethyl 2-{[(2-furylmethyl)sulfonyl]methyl}-1,3-thiazole-4-carboxylate",CCOC(=O)C1=CSC(=N1)CS(=O)(=O)CC2=CC=CO2,"InChI=1S/C12H13NO5S2/c1-2-17-12(14)10-6-19-11(13-10)8-20(15,16)7-9-4-3-5-18-9/h3-6H,2,7-8H2,1H3",JWNPNENBGAMSCY-UHFFFAOYSA-N,C12H13NO5S2,315.0235,-,-,Compound_4708,Spectra_4708
4709,NULL,CAS_RN: NULL,"2-({5-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}thio)-1-(4-chlorophenyl)ethan-1-one",CC1=C(C(=NN1CC2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)Cl)C)Br,"InChI=1S/C16H14BrClN4O2S/c1-9-15(17)10(2)22(21-9)7-14-19-20-16(24-14)25-8-13(23)11-3-5-12(18)6-4-11/h3-6H,7-8H2,1-2H3",RNYYTOLTIKKNBG-UHFFFAOYSA-N,C16H14BrClN4O2S,439.9709,-,-,Compound_4709,Spectra_4709
4710,NULL,CAS_RN: NULL,"2-[(4-Chlorophenyl)sulfonyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acrylonitrile",C1COC2=C(O1)C=CC(=C2)NC=C(C#N)S(=O)(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C17H13ClN2O4S/c18-12-1-4-14(5-2-12)25(21,22)15(10-19)11-20-13-3-6-16-17(9-13)24-8-7-23-16/h1-6,9,11,20H,7-8H2/b15-11+",JHXFGALEGJNTSF-RVDMUPIBSA-N,C17H13ClN2O4S,376.0285,-,-,Compound_4710,Spectra_4710
4711,NULL,CAS_RN: NULL,"2-[(2,6-Dibromo-4-fluorophenyl)imino]-3-(2-thienylmethyl)-1,3-thiazolan-4-one",C1C(=O)N(C(=NC2=C(C=C(C=C2Br)F)Br)S1)CC3=CC=CS3,"InChI=1S/C14H9Br2FN2OS2/c15-10-4-8(17)5-11(16)13(10)18-14-19(12(20)7-22-14)6-9-2-1-3-21-9/h1-5H,6-7H2/b18-14-",GTOHXVXWLIUPAW-JXAWBTAJSA-N,C14H9Br2FN2OS2,461.8507,-,-,Compound_4711,Spectra_4711
4712,NULL,CAS_RN: NULL,"3-Morpholino-2,3-dihydro-1H-1λ6-benzo[b]thiophene-1,1-dione",C1COCCN1C2CS(=O)(=O)C3=CC=CC=C23,"InChI=1S/C12H15NO3S/c14-17(15)9-11(13-5-7-16-8-6-13)10-3-1-2-4-12(10)17/h1-4,11H,5-9H2",GGAKYZFQZFWTLL-UHFFFAOYSA-N,C12H15NO3S,253.0773,-,-,Compound_4712,Spectra_4712
4713,NULL,CAS_RN: NULL,"Benzaldehyde 1-[2-(tert-butyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]hydrazone",CC(C)(C)C1=NN2C(=C1)N=C(C=C2NN=CC3=CC=CC=C3)C(F)(F)F,"InChI=1S/C18H18F3N5/c1-17(2,3)13-9-15-23-14(18(19,20)21)10-16(26(15)25-13)24-22-11-12-7-5-4-6-8-12/h4-11,24H,1-3H3/b22-11+",KEMGBOIORPYLTO-SSDVNMTOSA-N,C18H18F3N5,361.1514,DTXSID50311855,DTXSID50311855,Compound_4713,Spectra_4713
4714,NULL,CAS_RN: NULL,3-[5-(2-Pyridyl)-2-thienyl]prop-2-ynyl N-phenylcarbamate,C1=CC=C(C=C1)NC(=O)OCC#CC2=CC=C(S2)C3=CC=CC=N3,"InChI=1S/C19H14N2O2S/c22-19(21-15-7-2-1-3-8-15)23-14-6-9-16-11-12-18(24-16)17-10-4-5-13-20-17/h1-5,7-8,10-13H,14H2,(H,21,22)",VZIWVCIUVCZSCU-UHFFFAOYSA-N,C19H14N2O2S,334.0776,-,-,Compound_4714,Spectra_4714
4715,NULL,CAS_RN: NULL,1-Acetyl-N-[methyl(4-methylphenyl)oxo-λ6-sulfanylidene]indoline-5-sulfonamide,CC1=CC=C(C=C1)S(=NS(=O)(=O)C2=CC3=C(C=C2)N(CC3)C(=O)C)(=O)C,"InChI=1S/C18H20N2O4S2/c1-13-4-6-16(7-5-13)25(3,22)19-26(23,24)17-8-9-18-15(12-17)10-11-20(18)14(2)21/h4-9,12H,10-11H2,1-3H3",LXCSKRDJEQRHJH-UHFFFAOYSA-N,C18H20N2O4S2,392.0864,-,-,Compound_4715,Spectra_4715
4716,NULL,CAS_RN: NULL,2-(4-Chlorobenzoyl)-3-({1-methyl-1-oxo-1-[5-(trifluoromethyl)-2-pyridyl]-λ6-sulfanylidene}amino)acrylonitrile,CS(=NC=C(C#N)C(=O)C1=CC=C(C=C1)Cl)(=O)C2=NC=C(C=C2)C(F)(F)F,"InChI=1S/C17H11ClF3N3O2S/c1-27(26,15-7-4-13(10-23-15)17(19,20)21)24-9-12(8-22)16(25)11-2-5-14(18)6-3-11/h2-7,9-10H,1H3/b12-9+",FZJNGLJSYDITGD-FMIVXFBMSA-N,C17H11ClF3N3O2S,413.0213,-,-,Compound_4716,Spectra_4716
4717,96440685,CAS_RN: 96440-68-5,15(R)-15-Methyl prostaglandin A2,CCCCCC(C)(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O,"InChI=1S/C21H32O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h5,7,12-14,16-18,25H,3-4,6,8-11,15H2,1-2H3,(H,23,24)/b7-5-,16-14+/t17-,18-,21-/m1/s1",UEBXYYKXJUBAJX-ULDSDQABSA-N,C21H32O4,348.2301,-,-,Compound_4717,Spectra_4717
4718,112014150,CAS_RN: 112014-15-0,2-Thio-acetyl MAGE,CCCCCCCCCCCCCCCCOCC(CO)SC(=O)C,"InChI=1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3/t21-/m1/s1",SJNRNWWBXZOALQ-OAQYLSRUSA-N,C21H42O3S,374.2855,-,-,Compound_4718,Spectra_4718
4719,54432438,CAS_RN: 54432-43-8,3-Methoxy prostaglandin F1α,CCCCCC(C=CC1C(CC(C1CCCCC(CC(=O)O)OC)O)O)O,"InChI=1S/C21H38O6/c1-3-4-5-8-15(22)11-12-18-17(19(23)14-20(18)24)10-7-6-9-16(27-2)13-21(25)26/h11-12,15-20,22-24H,3-10,13-14H2,1-2H3,(H,25,26)/b12-11+/t15-,16?,17+,18+,19-,20+/m0/s1",UBKBNBIEPZZFBF-XZFPMTPLSA-N,C21H38O6,386.2668,-,-,Compound_4719,Spectra_4719
4720,133268583,CAS_RN: 133268-58-3,18-HETE,CCC(CCC=CCC=CCC=CCC=CCCCC(=O)O)O,"InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-",PPCHNRUZQWLEMF-XBOCNYGYSA-N,C20H32O3,320.2351,-,-,Compound_4720,Spectra_4720
4721,36150024,CAS_RN: 36150-02-4,5-trans prostaglandin F2β,CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t15-,16+,17+,18+,19+/m0/s1",PXGPLTODNUVGFL-PTTZIUQESA-N,C20H34O5,354.2406,-,-,Compound_4721,Spectra_4721
4722,38432870,CAS_RN: 38432-87-0,11β-Prostaglandin F2α,CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1",PXGPLTODNUVGFL-ZWAKLXPCSA-N,C20H34O5,354.2406,DTXSID80369526,DTXSID80369526,Compound_4722,Spectra_4722
4723,37785992,CAS_RN: 37785-99-2,11-Deoxy prostaglandin F1β,CCCCCC(C=CC1CCC(C1CCCCCCC(=O)O)O)O,"InChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-19,21-22H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+,19+/m0/s1",HYBPXYQCXNOTFK-JLNUFZAQSA-N,C20H36O4,340.2614,-,-,Compound_4723,Spectra_4723
4724,573951209,CAS_RN: 573951-20-9,"15-Deoxy-Δ12,14-prostaglandin A1",CCCCCC=CC=C1C=CC(=O)C1CCCCCCC(=O)O,"InChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6,9,12,15-16,18H,2-5,7-8,10-11,13-14H2,1H3,(H,22,23)/b9-6+,17-12-/t18-/m1/s1",LDOCIRJMPUHXRM-YUJGFSRTSA-N,C20H30O3,318.2195,-,-,Compound_4724,Spectra_4724
4725,1224444556,CAS_RN: 1224444-55-6,(S)-AL 8810,C1C(C(C(C1F)C=CC(C2CC3=CC=CC=C3C2)O)CC=CCCCC(=O)O)O,"InChI=1S/C24H31FO4/c25-21-15-23(27)20(9-3-1-2-4-10-24(28)29)19(21)11-12-22(26)18-13-16-7-5-6-8-17(16)14-18/h1,3,5-8,11-12,18-23,26-27H,2,4,9-10,13-15H2,(H,28,29)/b3-1-,12-11+/t19-,20-,21+,22-,23+/m1/s1",WTYSXBKKVNOOIX-KSKLXAOMSA-N,C24H31FO4,402.2206,-,-,Compound_4725,Spectra_4725
4726,246246195,CAS_RN: 246246-19-5,AL 8810,C1C(C(C(C1F)C=CC(C2CC3=CC=CC=C3C2)O)CC=CCCCC(=O)O)O,"InChI=1S/C24H31FO4/c25-21-15-23(27)20(9-3-1-2-4-10-24(28)29)19(21)11-12-22(26)18-13-16-7-5-6-8-17(16)14-18/h1,3,5-8,11-12,18-23,26-27H,2,4,9-10,13-15H2,(H,28,29)/b3-1-,12-11+/t19-,20-,21+,22+,23+/m1/s1",WTYSXBKKVNOOIX-JTGCGUAKSA-N,C24H31FO4,402.2206,-,-,Compound_4726,Spectra_4726
4727,55314482,CAS_RN: 55314-48-2,"Prostaglandin F2α 1,9-lactone",CCCCCC(C=CC1C2CC=CCCCC(=O)OC2CC1O)O,"InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-16-17-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,18+,19-/m0/s1",ZVWMOTMHZYWJPF-WTKFZEAQSA-N,C20H32O4,336.2301,-,-,Compound_4727,Spectra_4727
4728,69552461,CAS_RN: 69552-46-1,Carbaprostacyclin,CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O,"InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7+/t16-,17-,18+,19-,20+/m0/s1",XZFRIPGNUQRGPI-WBQKLGIQSA-N,C21H34O4,350.2457,-,-,Compound_4728,Spectra_4728
4729,41692244,CAS_RN: 41692-24-4,"16,16-Dimethyl prostaglandin A1",CCCCC(C)(C)C(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O,"InChI=1S/C22H36O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h12-15,17-18,20,24H,4-11,16H2,1-3H3,(H,25,26)/b15-13+/t17-,18-,20-/m1/s1",CTQQHQGBBMYJPT-DZFVFWAGSA-N,C22H36O4,364.2614,-,-,Compound_4729,Spectra_4729
4730,41691923,CAS_RN: 41691-92-3,"16,16-Dimethyl prostaglandin A2",CCCCC(C)(C)C(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O,"InChI=1S/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6,8,12-15,17-18,20,24H,4-5,7,9-11,16H2,1-3H3,(H,25,26)/b8-6-,15-13+/t17-,18-,20-/m1/s1",MOTPSJUHMGPRFZ-QEJIITRLSA-N,C22H34O4,362.2457,-,-,Compound_4730,Spectra_4730
4731,37785981,CAS_RN: 37785-98-1,11-Deoxy prostaglandin F1α,CCCCCC(C=CC1CCC(C1CCCCCCC(=O)O)O)O,"InChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-19,21-22H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+,19-/m0/s1",HYBPXYQCXNOTFK-DUSCRHDRSA-N,C20H36O4,340.2614,-,-,Compound_4731,Spectra_4731
4732,115461397,CAS_RN: 115461-39-7,19(R)-HETE,CC(CCCC=CCC=CCC=CCC=CCCCC(=O)O)O,"InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m1/s1",XFUXZHQUWPFWPR-PCYSVGMOSA-N,C20H32O3,320.2351,-,-,Compound_4732,Spectra_4732
4733,56985321,CAS_RN: 56985-32-1,U-44069,CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OC2)O,"InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16?,17-,18-,19+,20?/m0/s1",DJKDIKIDYDXHDD-REGKDVDGSA-N,C21H34O4,350.2457,-,-,Compound_4733,Spectra_4733
4734,183509253,CAS_RN: 183509-25-3,17(S)-HETE,CCCC(CC=CCC=CCC=CCC=CCCCC(=O)O)O,"InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-/t19-/m0/s1",OPPIPPRXLIDJKN-LNRPRRCASA-N,C20H32O3,320.2351,-,-,Compound_4734,Spectra_4734
4735,1176658857,CAS_RN: 1176658-85-7,Fluprostenol serinol amide,C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)NC(CO)CO)O,"InChI=1S/C26H36F3NO7/c27-26(28,29)17-6-5-7-20(12-17)37-16-19(33)10-11-22-21(23(34)13-24(22)35)8-3-1-2-4-9-25(36)30-18(14-31)15-32/h1,3,5-7,10-12,18-19,21-24,31-35H,2,4,8-9,13-16H2,(H,30,36)/b3-1-,11-10+/t19-,21-,22-,23+,24-/m1/s1",ORCZFZVTIVYUMI-CTZICMAHSA-N,C26H36F3NO7,531.2444,-,-,Compound_4735,Spectra_4735
4736,NULL,CAS_RN: NULL,Ciprostene,CCCCCC(C=CC1C2CC(=CCCCC(=O)O)CC2(CC1O)C)O,"InChI=1S/C22H36O4/c1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24/h8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26)/b12-11+,16-8-/t17-,18+,19+,20+,22-/m0/s1",VKPYUUBEDXIQIB-QBPWRKFFSA-N,C22H36O4,364.2614,-,-,Compound_4736,Spectra_4736
4737,NULL,CAS_RN: NULL,(+/-)5(6)-EET Ethanolamide,CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)NCCO,"InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-/t20-,21+/m1/s1",RTDIKSCKKJORSI-ABYDBCJLSA-N,C22H37NO3,363.2773,-,-,Compound_4737,Spectra_4737
4738,63155806,CAS_RN: 63155-80-6,N-Stearoyl taurine,CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O,"InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)",LMIJIHJZVURGQK-UHFFFAOYSA-N,C20H41NO4S,391.2756,-,-,Compound_4738,Spectra_4738
4739,3443821,CAS_RN: 3443-82-1,2-Linoleoyl glycerol,CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO,"InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-",IEPGNWMPIFDNSD-HZJYTTRNSA-N,C21H38O4,354.2770,-,-,Compound_4739,Spectra_4739
4740,53847306,CAS_RN: 53847-30-6,2-Arachidonoyl glycerol,CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO,"InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-",RCRCTBLIHCHWDZ-DOFZRALJSA-N,C23H38O4,378.2770,-,-,Compound_4740,Spectra_4740
4741,1176541119,CAS_RN: 1176541-11-9,AL 8810 Methyl ester,COC(=O)CCCC=CCC1C(CC(C1C=CC(C2CC3=CC=CC=C3C2)O)F)O,"InChI=1S/C25H33FO4/c1-30-25(29)11-5-3-2-4-10-21-20(22(26)16-24(21)28)12-13-23(27)19-14-17-8-6-7-9-18(17)15-19/h2,4,6-9,12-13,19-24,27-28H,3,5,10-11,14-16H2,1H3/b4-2-,13-12+/t20-,21-,22+,23+,24+/m1/s1",SUQUNXDCROKALM-ZOXVUOEWSA-N,C25H33FO4,416.2363,-,-,Compound_4741,Spectra_4741
4742,NULL,CAS_RN: NULL,O-Arachidonoyl ethanolamine,CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCCN,"InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21,23H2,1H3/b7-6-,10-9-,13-12-,16-15-",DLHLOYYQQGSXCC-DOFZRALJSA-N,C22H37NO2,347.2824,-,-,Compound_4742,Spectra_4742
4743,NULL,CAS_RN: NULL,"N-Bicyclo[2.2.1]hept-5-en-2-yl-N'-(3-cyano-4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)thiourea",CC1=CC(=C(C(=O)N1NC(=S)NC2CC3CC2C=C3)C#N)C,"InChI=1S/C16H18N4OS/c1-9-5-10(2)20(15(21)13(9)8-17)19-16(22)18-14-7-11-3-4-12(14)6-11/h3-5,11-12,14H,6-7H2,1-2H3,(H2,18,19,22)",VWKOBUUFMRRSNF-UHFFFAOYSA-N,C16H18N4OS,314.1201,-,-,Compound_4743,Spectra_4743
4744,NULL,CAS_RN: NULL,"N1-(3,4-Dimethylphenyl)-2-(2-{[5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetyl)hydrazine-1-carbothioamide",Cc1ccc(cc1C)NC(=NN=C(CSc1nnc(c2ccccc2OC)n1c1ccccc1)O)S,"InChI=1S/C26H26N6O2S2/c1-17-13-14-19(15-18(17)2)27-25(35)30-28-23(33)16-36-26-31-29-24(21-11-7-8-12-22(21)34-3)32(26)20-9-5-4-6-10-20/h4-15H,16H2,1-3H3,(H,28,33)(H2,27,30,35)",GHVOIRCQOJEWLB-UHFFFAOYSA-N,C26H26N6O2S2,518.1559,DTXSID80348639,DTXSID80348639,Compound_4744,Spectra_4744
4745,NULL,CAS_RN: NULL,2-Chloro-N-{2-[(4-methylphenyl)thio]pyridin-3-yl}benzamide,CC1=CC=C(C=C1)SC2=C(C=CC=N2)NC(=O)C3=CC=CC=C3Cl,"InChI=1S/C19H15ClN2OS/c1-13-8-10-14(11-9-13)24-19-17(7-4-12-21-19)22-18(23)15-5-2-3-6-16(15)20/h2-12H,1H3,(H,22,23)",ALJLVTZYMRNUQP-UHFFFAOYSA-N,C19H15ClN2OS,354.0594,-,-,Compound_4745,Spectra_4745
4746,NULL,CAS_RN: NULL,"15-Deoxy-Δ12,14-prostaglandin J2-2-glycerol ester",CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)OC(CO)CO,"InChI=1S/C23H34O5/c1-2-3-4-5-6-10-13-21-19(15-16-22(21)26)12-9-7-8-11-14-23(27)28-20(17-24)18-25/h6-7,9-10,13,15-16,19-20,24-25H,2-5,8,11-12,14,17-18H2,1H3/b9-7-,10-6+,21-13+/t19-/m0/s1",JGKIBUMNHSZUSL-SLDNAQRASA-N,C23H34O5,390.2406,-,-,Compound_4746,Spectra_4746
4747,NULL,CAS_RN: NULL,"6-Bromo-8-nitro-2-[spiro(1,3,3-trimethylindolin-2-yl)benzopyran]",CC1(C)c2ccccc2N(C)C21C=Cc1cc(cc(c1O2)N(=O)=O)Br,"InChI=1S/C19H17BrN2O3/c1-18(2)14-6-4-5-7-15(14)21(3)19(18)9-8-12-10-13(20)11-16(22(23)24)17(12)25-19/h4-11H,1-3H3",ICAMZMGPBZILLD-UHFFFAOYSA-N,C19H17BrN2O3,400.0423,-,-,Compound_4747,Spectra_4747
4748,NULL,CAS_RN: NULL,"Diethyl 2,6-dimethyl-4-(2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate",CCOC(=O)C1=C(NC(=C(C1C2=CC=CS2)C(=O)OCC)C)C,"InChI=1S/C17H21NO4S/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3",JCHPOTOEIRYEPD-UHFFFAOYSA-N,C17H21NO4S,335.1191,-,-,Compound_4748,Spectra_4748
4749,16781672,CAS_RN: 16781-67-2,"2-Morpholino-1,3-thiazol-4(5H)-one",C1COCCN1C2=NC(=O)CS2,InChI=1S/C7H10N2O2S/c10-6-5-12-7(8-6)9-1-3-11-4-2-9/h1-5H2,HKPOETYJKCUXBF-UHFFFAOYSA-N,C7H10N2O2S,186.0463,-,-,Compound_4749,Spectra_4749
4750,NULL,CAS_RN: NULL,"2,5-Dichloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-thiophenecarboxamide",C1C(OC2=CC=CC=C2O1)CNC(=O)C3=C(SC(=C3)Cl)Cl,"InChI=1S/C14H11Cl2NO3S/c15-12-5-9(13(16)21-12)14(18)17-6-8-7-19-10-3-1-2-4-11(10)20-8/h1-5,8H,6-7H2,(H,17,18)",LKIJTMPSPJSCEC-UHFFFAOYSA-N,C14H11Cl2NO3S,342.9837,-,-,Compound_4750,Spectra_4750
4751,NULL,CAS_RN: NULL,"2,6-Bis(4-methoxyphenyl)-3,5-dimethyltetrahydropyridin-4(1H)-one",CC1C(NC(C(C1=O)C)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC,"InChI=1S/C21H25NO3/c1-13-19(15-5-9-17(24-3)10-6-15)22-20(14(2)21(13)23)16-7-11-18(25-4)12-8-16/h5-14,19-20,22H,1-4H3",RVYZVGKIODSCSZ-UHFFFAOYSA-N,C21H25NO3,339.1834,-,-,Compound_4751,Spectra_4751
4752,NULL,CAS_RN: NULL,N-Methyl-N'-(4-phenoxyphenyl)thiourea,CNC(=S)NC1=CC=C(C=C1)OC2=CC=CC=C2,"InChI=1S/C14H14N2OS/c1-15-14(18)16-11-7-9-13(10-8-11)17-12-5-3-2-4-6-12/h2-10H,1H3,(H2,15,16,18)",JVPIDJVSDDBOTQ-UHFFFAOYSA-N,C14H14N2OS,258.0827,-,-,Compound_4752,Spectra_4752
4753,NULL,CAS_RN: NULL,"N4-Cyclopropylmethyl-5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxamide",CC1=NN(N=C1C(=O)NCC2CC2)C3=CC=CC=C3,"InChI=1S/C14H16N4O/c1-10-13(14(19)15-9-11-7-8-11)17-18(16-10)12-5-3-2-4-6-12/h2-6,11H,7-9H2,1H3,(H,15,19)",SHLFVVFWTWIDEP-UHFFFAOYSA-N,C14H16N4O,256.1324,-,-,Compound_4753,Spectra_4753
4754,NULL,CAS_RN: NULL,4-[(4-Chlorophenethyl)amino]-4-oxobut-2-enoic acid,C1=CC(=CC=C1CCNC(=O)C=CC(=O)O)Cl,"InChI=1S/C12H12ClNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)/b6-5+",ASNQTQOSQYVBIA-AATRIKPKSA-N,C12H12ClNO3,253.0506,-,-,Compound_4754,Spectra_4754
4755,NULL,CAS_RN: NULL,2-(Acetylamino)-3-[3-(cyclopentyloxy)-2-methoxyphenyl]acrylic acid,CC(=O)NC(=CC1=C(C(=CC=C1)OC2CCCC2)OC)C(=O)O,"InChI=1S/C17H21NO5/c1-11(19)18-14(17(20)21)10-12-6-5-9-15(16(12)22-2)23-13-7-3-4-8-13/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21)/b14-10-",HXLHMIZTOIUOCA-UVTDQMKNSA-N,C17H21NO5,319.1420,-,-,Compound_4755,Spectra_4755
4756,NULL,CAS_RN: NULL,"4-Allyl-5-(3,4-dimethoxybenzyl)-4H-1,2,4-triazole-3-thiol",COC1=C(C=C(C=C1)CC2=NNC(=S)N2CC=C)OC,"InChI=1S/C14H17N3O2S/c1-4-7-17-13(15-16-14(17)20)9-10-5-6-11(18-2)12(8-10)19-3/h4-6,8H,1,7,9H2,2-3H3,(H,16,20)",TVRKUJHDBCLRPX-UHFFFAOYSA-N,C14H17N3O2S,291.1041,-,-,Compound_4756,Spectra_4756
4757,NULL,CAS_RN: NULL,N-(2-Hydroxyethyl)-N'-(2-methoxybenzyl)thiourea,COC1=CC=CC=C1CNC(=S)NCCO,"InChI=1S/C11H16N2O2S/c1-15-10-5-3-2-4-9(10)8-13-11(16)12-6-7-14/h2-5,14H,6-8H2,1H3,(H2,12,13,16)",PEGICPPVSBLHFJ-UHFFFAOYSA-N,C11H16N2O2S,240.0932,-,-,Compound_4757,Spectra_4757
4758,848667561,CAS_RN: 848667-56-1,"2-(14,15-Epoxyeicosatrienoyl) glycerol",CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)OC(CO)CO,"InChI=1S/C23H38O5/c1-2-3-12-15-21-22(28-21)16-13-10-8-6-4-5-7-9-11-14-17-23(26)27-20(18-24)19-25/h4,6-7,9-10,13,20-22,24-25H,2-3,5,8,11-12,14-19H2,1H3/b6-4-,9-7-,13-10-",LPMVKZXODWQHGJ-ILYOTBPNSA-N,C23H38O5,394.2719,-,-,Compound_4758,Spectra_4758
4759,NULL,CAS_RN: NULL,"[4-(4-Chlorophenoxy)-3,5-dimethyl-1H-pyrazol-1-yl](phenyl)methanone",CC1=C(C(=NN1C(=O)C2=CC=CC=C2)C)OC3=CC=C(C=C3)Cl,"InChI=1S/C18H15ClN2O2/c1-12-17(23-16-10-8-15(19)9-11-16)13(2)21(20-12)18(22)14-6-4-3-5-7-14/h3-11H,1-2H3",UTCQVNWZRDIMIH-UHFFFAOYSA-N,C18H15ClN2O2,326.0822,-,-,Compound_4759,Spectra_4759
4760,NULL,CAS_RN: NULL,"4-[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]-5-methyl-3-phenylisoxazole",CC1=C(C(=NO1)C2=CC=CC=C2)C3=CSC(=N3)C4=CC=C(C=C4)Cl,"InChI=1S/C19H13ClN2OS/c1-12-17(18(22-23-12)13-5-3-2-4-6-13)16-11-24-19(21-16)14-7-9-15(20)10-8-14/h2-11H,1H3",RBAJUPRLRBMNCH-UHFFFAOYSA-N,C19H13ClN2OS,352.0437,-,-,Compound_4760,Spectra_4760
4761,NULL,CAS_RN: NULL,N1-({[(Methylamino)carbonyl]amino}carbothioyl)-4-methylbenzamide,CC1=CC=C(C=C1)C(=O)NC(=S)NC(=O)NC,"InChI=1S/C11H13N3O2S/c1-7-3-5-8(6-4-7)9(15)13-11(17)14-10(16)12-2/h3-6H,1-2H3,(H3,12,13,14,15,16,17)",PUGVXCRHGFKHFM-UHFFFAOYSA-N,C11H13N3O2S,251.0728,-,-,Compound_4761,Spectra_4761
4762,NULL,CAS_RN: NULL,"N'1-(3,3-Diethoxypropanoyl)-4-(trifluoromethyl)benzene-1-carbohydrazide",CCOC(CC(=O)NNC(=O)C1=CC=C(C=C1)C(F)(F)F)OCC,"InChI=1S/C15H19F3N2O4/c1-3-23-13(24-4-2)9-12(21)19-20-14(22)10-5-7-11(8-6-10)15(16,17)18/h5-8,13H,3-4,9H2,1-2H3,(H,19,21)(H,20,22)",DAQJGUBNJAFADJ-UHFFFAOYSA-N,C15H19F3N2O4,348.1297,-,-,Compound_4762,Spectra_4762
4763,NULL,CAS_RN: NULL,N-(3-Pyridinylmethyl)-2-quinoxalinecarboxamide,C1=CC=C2C(=C1)N=CC(=N2)C(=O)NCC3=CN=CC=C3,"InChI=1S/C15H12N4O/c20-15(18-9-11-4-3-7-16-8-11)14-10-17-12-5-1-2-6-13(12)19-14/h1-8,10H,9H2,(H,18,20)",DXRBOJFUNWOHCE-UHFFFAOYSA-N,C15H12N4O,264.1011,-,-,Compound_4763,Spectra_4763
4764,NULL,CAS_RN: NULL,"Ethyl 6-[(2,4-dichlorophenyl)methylene]-5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylate",CCOC(=O)C1=CC2=C(C=C1)C(=O)C(=CC3=C(C=C(C=C3)Cl)Cl)CC2,"InChI=1S/C20H16Cl2O3/c1-2-25-20(24)15-6-8-17-12(9-15)3-4-14(19(17)23)10-13-5-7-16(21)11-18(13)22/h5-11H,2-4H2,1H3/b14-10+",UQIRXMWTNQRSBY-GXDHUFHOSA-N,C20H16Cl2O3,374.0476,-,-,Compound_4764,Spectra_4764
4765,NULL,CAS_RN: NULL,N-[2-(Trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide,C1CCN(C1)C(=S)NC2=CC=CC=C2C(F)(F)F,"InChI=1S/C12H13F3N2S/c13-12(14,15)9-5-1-2-6-10(9)16-11(18)17-7-3-4-8-17/h1-2,5-6H,3-4,7-8H2,(H,16,18)",WLPKGSZZSZBCMM-UHFFFAOYSA-N,C12H13F3N2S,274.0752,-,-,Compound_4765,Spectra_4765
4766,NULL,CAS_RN: NULL,Ethyl 5-cyano-6-(methylthio)-2-phenylnicotinate,CCOC(=O)C1=C(N=C(C(=C1)C#N)SC)C2=CC=CC=C2,"InChI=1S/C16H14N2O2S/c1-3-20-16(19)13-9-12(10-17)15(21-2)18-14(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3",VTQCUDKZSNSMTR-UHFFFAOYSA-N,C16H14N2O2S,298.0776,-,-,Compound_4766,Spectra_4766
4767,NULL,CAS_RN: NULL,"N2-(3-Pyridyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-amine",COC1=CC=C(C=C1)C2=CSC(=N2)NC3=CN=CC=C3,"InChI=1S/C15H13N3OS/c1-19-13-6-4-11(5-7-13)14-10-20-15(18-14)17-12-3-2-8-16-9-12/h2-10H,1H3,(H,17,18)",GEZZFOUNBKEIRG-UHFFFAOYSA-N,C15H13N3OS,283.0779,-,-,Compound_4767,Spectra_4767
4768,NULL,CAS_RN: NULL,"4-[(Benzoyloxy)ethanimidoyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole",CC(=NOC(=O)C1=CC=CC=C1)C2=CSC(=N2)COC3=CC=C(C=C3)Cl,"InChI=1S/C19H15ClN2O3S/c1-13(22-25-19(23)14-5-3-2-4-6-14)17-12-26-18(21-17)11-24-16-9-7-15(20)8-10-16/h2-10,12H,11H2,1H3/b22-13+",HXSBYRWQSMGNBI-LPYMAVHISA-N,C19H15ClN2O3S,386.0492,-,-,Compound_4768,Spectra_4768
4769,NULL,CAS_RN: NULL,"N1-(4-Isopropylphenyl)-2-{[5-(4-chlorophenyl)-1,3-oxazol-2-yl]thio}acetamide",CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC=C(O2)C3=CC=C(C=C3)Cl,"InChI=1S/C20H19ClN2O2S/c1-13(2)14-5-9-17(10-6-14)23-19(24)12-26-20-22-11-18(25-20)15-3-7-16(21)8-4-15/h3-11,13H,12H2,1-2H3,(H,23,24)",OLINOABQTPWBNX-UHFFFAOYSA-N,C20H19ClN2O2S,386.0856,-,-,Compound_4769,Spectra_4769
4770,NULL,CAS_RN: NULL,"O1-[(3,5-Dimethyl-4-isoxazolyl)carbonyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanehydroximamide",CC1=C(C(=NO1)C)C(=O)ON=C(COC2=CC=C(C=C2)C3=NN=CO3)N,"InChI=1S/C16H15N5O5/c1-9-14(10(2)25-20-9)16(22)26-21-13(17)7-23-12-5-3-11(4-6-12)15-19-18-8-24-15/h3-6,8H,7H2,1-2H3,(H2,17,21)",HRFYJDPSNOXPNW-UHFFFAOYSA-N,C16H15N5O5,357.1073,-,-,Compound_4770,Spectra_4770
4771,NULL,CAS_RN: NULL,"4,7,7-Trimethyl-1-(1,4-thiazinan-4-ylcarbonyl)-2-oxabicyclo[2.2.1]heptan-3-one",CC1(C2(CCC1(OC2=O)C(=O)N3CCSCC3)C)C,"InChI=1S/C14H21NO3S/c1-12(2)13(3)4-5-14(12,18-11(13)17)10(16)15-6-8-19-9-7-15/h4-9H2,1-3H3",ZUKPXFDBCGFMEH-UHFFFAOYSA-N,C14H21NO3S,283.1242,-,-,Compound_4771,Spectra_4771
4772,NULL,CAS_RN: NULL,2-{1-[4-(3-{4-[2-(Aminocarbothioyl)ethanhydrazonoyl]phenoxy}propoxy)phenyl]ethylidene}hydrazine-1-carbothioamide,CC(=NNC(=S)N)C1=CC=C(C=C1)OCCCOC2=CC=C(C=C2)C(=NNC(=S)N)C,"InChI=1S/C21H26N6O2S2/c1-14(24-26-20(22)30)16-4-8-18(9-5-16)28-12-3-13-29-19-10-6-17(7-11-19)15(2)25-27-21(23)31/h4-11H,3,12-13H2,1-2H3,(H3,22,26,30)(H3,23,27,31)/b24-14+,25-15+",VNGQTMAPBTUWEX-KOJZRSEWSA-N,C21H26N6O2S2,458.1559,-,-,Compound_4772,Spectra_4772
4773,NULL,CAS_RN: NULL,N'-{[2-(4-Methylpiperazino)phenyl]methylene}nicotinohydrazide,CN1CCN(CC1)C2=CC=CC=C2C=NNC(=O)C3=CN=CC=C3,"InChI=1S/C18H21N5O/c1-22-9-11-23(12-10-22)17-7-3-2-5-15(17)14-20-21-18(24)16-6-4-8-19-13-16/h2-8,13-14H,9-12H2,1H3,(H,21,24)/b20-14+",GWFAFMMDWZWCKQ-XSFVSMFZSA-N,C18H21N5O,323.1746,-,-,Compound_4773,Spectra_4773
4774,NULL,CAS_RN: NULL,3-Fluoro-N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-yl]benzenesulfonamide,C1=CC(=CC(=C1)S(=O)(=O)NC2=CC(=NN2C3=CC=C(C=C3)F)C4=CC=CS4)F,"InChI=1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H",GULUFDCOGAXLEP-UHFFFAOYSA-N,C19H13F2N3O2S2,417.0417,-,-,Compound_4774,Spectra_4774
4775,NULL,CAS_RN: NULL,"5-Bromo-3-(3,3-dimethyl-2-oxobutylidene)indolin-2-one",CC(C)(C)C(=O)C=C1C2=C(C=CC(=C2)Br)NC1=O,"InChI=1S/C14H14BrNO2/c1-14(2,3)12(17)7-10-9-6-8(15)4-5-11(9)16-13(10)18/h4-7H,1-3H3,(H,16,18)/b10-7-",PQCJIEHDCKXFPI-YFHOEESVSA-N,C14H14BrNO2,307.0208,-,-,Compound_4775,Spectra_4775
4776,NULL,CAS_RN: NULL,"N1-[2-(Trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)carbonyl]hydrazine-1-carbothioamide",CC1=NC(=CS1)C(=O)NNC(=S)NC2=CC=CC=C2C(F)(F)F,"InChI=1S/C13H11F3N4OS2/c1-7-17-10(6-23-7)11(21)19-20-12(22)18-9-5-3-2-4-8(9)13(14,15)16/h2-6H,1H3,(H,19,21)(H2,18,20,22)",ARNLDQIFYJEDRG-UHFFFAOYSA-N,C13H11F3N4OS2,360.0326,DTXSID70276578,DTXSID70276578,Compound_4776,Spectra_4776
4777,66870631,CAS_RN: 66870-63-1,"Ethyl 2-(2-phenyl[1,2,4]triazolo[5,1-b][1,3]thiazol-6-yl)acetate",CCOC(=O)CC1=CSC2=NC(=NN12)C3=CC=CC=C3,"InChI=1S/C14H13N3O2S/c1-2-19-12(18)8-11-9-20-14-15-13(16-17(11)14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3",KVJRTFHEACOSSR-UHFFFAOYSA-N,C14H13N3O2S,287.0728,-,-,Compound_4777,Spectra_4777
4778,NULL,CAS_RN: NULL,(5-Methylisoxazol-3-yl)methyl N-(4-chlorophenyl)carbamate,CC1=CC(=NO1)COC(=O)NC2=CC=C(C=C2)Cl,"InChI=1S/C12H11ClN2O3/c1-8-6-11(15-18-8)7-17-12(16)14-10-4-2-9(13)3-5-10/h2-6H,7H2,1H3,(H,14,16)",GZEHESTWXCEPDB-UHFFFAOYSA-N,C12H11ClN2O3,266.0458,-,-,Compound_4778,Spectra_4778
4779,NULL,CAS_RN: NULL,"2-[(1H-1,2,3,4-Tetraazol-5-ylmethyl)thio]pyridine",C1=CC=NC(=C1)SCC2=NNN=N2,"InChI=1S/C7H7N5S/c1-2-4-8-7(3-1)13-5-6-9-11-12-10-6/h1-4H,5H2,(H,9,10,11,12)",BQVSJNPYSGIKPW-UHFFFAOYSA-N,C7H7N5S,193.0422,-,-,Compound_4779,Spectra_4779
4780,NULL,CAS_RN: NULL,2-(2-Furylcarbonyl)-3-[4-(trifluoromethoxy)anilino]acrylonitrile,C1=COC(=C1)C(=O)C(=CNC2=CC=C(C=C2)OC(F)(F)F)C#N,"InChI=1S/C15H9F3N2O3/c16-15(17,18)23-12-5-3-11(4-6-12)20-9-10(8-19)14(21)13-2-1-7-22-13/h1-7,9,20H/b10-9+",QUZCCXPCVZJTQI-MDZDMXLPSA-N,C15H9F3N2O3,322.0565,-,-,Compound_4780,Spectra_4780
4781,NULL,CAS_RN: NULL,Ethyl 2-[4-(aminocarbonyl)piperidino]-3-cyano-6-methylisonicotinate,CCOC(=O)C1=CC(=NC(=C1C#N)N2CCC(CC2)C(=O)N)C,"InChI=1S/C16H20N4O3/c1-3-23-16(22)12-8-10(2)19-15(13(12)9-17)20-6-4-11(5-7-20)14(18)21/h8,11H,3-7H2,1-2H3,(H2,18,21)",GTSSCAPBVJKGCT-UHFFFAOYSA-N,C16H20N4O3,316.1535,-,-,Compound_4781,Spectra_4781
4782,NULL,CAS_RN: NULL,"4-Methylpent-3-en-2-one 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]hydrazone",CC(=C/C(=N/Nc1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)/C)C,"InChI=1S/C13H13F3N4O4/c1-7(2)4-8(3)17-18-12-10(19(21)22)5-9(13(14,15)16)6-11(12)20(23)24/h4-6,18H,1-3H3/b17-8+",HPAUXADHNCESSE-CAOOACKPSA-N,C13H13F3N4O4,346.0889,-,-,Compound_4782,Spectra_4782
4783,NULL,CAS_RN: NULL,4-Amino-2-pyrazin-2-ylpyrimidine-5-carbonitrile,C1=CN=C(C=N1)C2=NC=C(C(=N2)N)C#N,"InChI=1S/C9H6N6/c10-3-6-4-14-9(15-8(6)11)7-5-12-1-2-13-7/h1-2,4-5H,(H2,11,14,15)",DGSFRQAEMXTODO-UHFFFAOYSA-N,C9H6N6,198.0654,-,-,Compound_4783,Spectra_4783
4784,NULL,CAS_RN: NULL,"Methyl 3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)amino]thiophene-2-carboxylate",COC(=O)C1=C(C=CS1)NN2C(=O)C3=CC=CC=C3C2=O,"InChI=1S/C14H10N2O4S/c1-20-14(19)11-10(6-7-21-11)15-16-12(17)8-4-2-3-5-9(8)13(16)18/h2-7,15H,1H3",RRAADMIRPQBKHY-UHFFFAOYSA-N,C14H10N2O4S,302.0361,-,-,Compound_4784,Spectra_4784
4785,NULL,CAS_RN: NULL,3-(4-Benzylpiperazino)-2-[(4-chlorophenyl)sulfonyl]acrylonitrile,C1CN(CCN1CC2=CC=CC=C2)C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C20H20ClN3O2S/c21-18-6-8-19(9-7-18)27(25,26)20(14-22)16-24-12-10-23(11-13-24)15-17-4-2-1-3-5-17/h1-9,16H,10-13,15H2/b20-16+",HMEYWRNHAXQOGA-CAPFRKAQSA-N,C20H20ClN3O2S,401.0965,DTXSID60369589,DTXSID60369589,Compound_4785,Spectra_4785
4786,NULL,CAS_RN: NULL,"2-(1,3-Benzothiazol-2-yl)-3-(4-chlorophenyl)acrylonitrile",C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC=C(C=C3)Cl)C#N,InChI=1S/C16H9ClN2S/c17-13-7-5-11(6-8-13)9-12(10-18)16-19-14-3-1-2-4-15(14)20-16/h1-9H/b12-9+,USFXVNGXQXIMII-FMIVXFBMSA-N,C16H9ClN2S,296.0175,DTXSID80177688,DTXSID80177688,Compound_4786,Spectra_4786
4787,NULL,CAS_RN: NULL,"2-{5-[(2,3,4,5,6-Pentamethylbenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}-3-(2-pyridinyl)acrylonitrile",CC1=C(C(=C(C(=C1C)C)CSC2=NN=C(N2C3=CC=CC=C3)C(=CC4=CC=CC=N4)C#N)C)C,"InChI=1S/C28H27N5S/c1-18-19(2)21(4)26(22(5)20(18)3)17-34-28-32-31-27(33(28)25-12-7-6-8-13-25)23(16-29)15-24-11-9-10-14-30-24/h6-15H,17H2,1-5H3/b23-15+",RBNJZPYNSHLCOJ-HZHRSRAPSA-N,C28H27N5S,465.1987,DTXSID30351592,DTXSID30351592,Compound_4787,Spectra_4787
4788,NULL,CAS_RN: NULL,2-{1-[(Dimethylamino)methyl]cyclohexyl}-1-(3-fluorophenyl)ethyl 4-nitrobenzoate,CN(C)CC1(CCCCC1)CC(c1cccc(c1)F)OC(=O)c1ccc(cc1)N(=O)=O,"InChI=1S/C24H29FN2O4/c1-26(2)17-24(13-4-3-5-14-24)16-22(19-7-6-8-20(25)15-19)31-23(28)18-9-11-21(12-10-18)27(29)30/h6-12,15,22H,3-5,13-14,16-17H2,1-2H3",JHQNFNFECYOANA-UHFFFAOYSA-N,C24H29FN2O4,428.2111,-,-,Compound_4788,Spectra_4788
4789,NULL,CAS_RN: NULL,"Ethyl (3-cyano-1H-1,5-benzodiazepin-4-yl)carbamate",CCOC(=O)N\C1=N\c2ccccc2N\C=C1\C#N,"InChI=1S/C13H12N4O2/c1-2-19-13(18)17-12-9(7-14)8-15-10-5-3-4-6-11(10)16-12/h3-6,8,15H,2H2,1H3,(H,16,17,18)",HMDJKBJVELDGSY-UHFFFAOYSA-N,C13H12N4O2,256.0960,DTXSID80327166,DTXSID80327166,Compound_4789,Spectra_4789
4790,NULL,CAS_RN: NULL,"N-(3,5-Dimethyl-4-isoxazolyl)-2-(propylsulfanyl)nicotinamide",CCCSC1=C(C=CC=N1)C(=O)NC2=C(ON=C2C)C,"InChI=1S/C14H17N3O2S/c1-4-8-20-14-11(6-5-7-15-14)13(18)16-12-9(2)17-19-10(12)3/h5-7H,4,8H2,1-3H3,(H,16,18)",ZOKXGWUKUZECNQ-UHFFFAOYSA-N,C14H17N3O2S,291.1041,-,-,Compound_4790,Spectra_4790
4791,NULL,CAS_RN: NULL,"Diethyl 3-amino-4-(2-furyl)thieno[2,3-b]thiophene-2,5-dicarboxylate",CCOC(=O)C1=C(C2=C(S1)SC(=C2N)C(=O)OCC)C3=CC=CO3,"InChI=1S/C16H15NO5S2/c1-3-20-14(18)12-9(8-6-5-7-22-8)10-11(17)13(15(19)21-4-2)24-16(10)23-12/h5-7H,3-4,17H2,1-2H3",CMIMFIIFDRNUFJ-UHFFFAOYSA-N,C16H15NO5S2,365.0392,-,-,Compound_4791,Spectra_4791
4792,NULL,CAS_RN: NULL,"3-Methyl-6-oxo-1-phenyl-4-(3-pyridinyl)-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile",Cc1c2c(c(c(=O)[nH]c2n(n1)c3ccccc3)C#N)c4cccnc4,"InChI=1S/C19H13N5O/c1-12-16-17(13-6-5-9-21-11-13)15(10-20)19(25)22-18(16)24(23-12)14-7-3-2-4-8-14/h2-9,11H,1H3,(H,22,25)",HWXQXZCOPNFHNJ-UHFFFAOYSA-N,C19H13N5O,327.1120,-,-,Compound_4792,Spectra_4792
4793,NULL,CAS_RN: NULL,"7,9-Dimethyl-4-{[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}pyrido[3',2' 4,5]thieno[3,2-d]pyrimidine",CC1=CC(=NC2=C1C3=C(S2)C(=NC=N3)SC4=NN=C(O4)C5=CC=NC=C5)C,"InChI=1S/C18H12N6OS2/c1-9-7-10(2)22-16-12(9)13-14(26-16)17(21-8-20-13)27-18-24-23-15(25-18)11-3-5-19-6-4-11/h3-8H,1-2H3",PEHWQUMDGURJNJ-UHFFFAOYSA-N,C18H12N6OS2,392.0514,-,-,Compound_4793,Spectra_4793
4794,NULL,CAS_RN: NULL,2-({2-[(4-Fluorophenyl)sulfonyl]ethyl}sulfanyl)-4-(2-thienyl)pyrimidine,C1=CSC(=C1)C2=NC(=NC=C2)SCCS(=O)(=O)C3=CC=C(C=C3)F,"InChI=1S/C16H13FN2O2S3/c17-12-3-5-13(6-4-12)24(20,21)11-10-23-16-18-8-7-14(19-16)15-2-1-9-22-15/h1-9H,10-11H2",OQZUQGRZRYYPJJ-UHFFFAOYSA-N,C16H13FN2O2S3,380.0123,-,-,Compound_4794,Spectra_4794
4795,NULL,CAS_RN: NULL,2-(4-Methoxyphenoxy)ethanamine,COC1=CC=C(C=C1)OCCN,"InChI=1S/C9H13NO2/c1-11-8-2-4-9(5-3-8)12-7-6-10/h2-5H,6-7,10H2,1H3",YXRCDWIZAGWUBL-UHFFFAOYSA-N,C9H13NO2,167.0946,-,-,Compound_4795,Spectra_4795
4796,NULL,CAS_RN: NULL,Phthalophenone,C1=CC=C(C=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC=CC=C4,"InChI=1S/C20H14O2/c21-19-17-13-7-8-14-18(17)20(22-19,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H",WUBNJKMFYXGQDB-UHFFFAOYSA-N,C20H14O2,286.0994,-,-,Compound_4796,Spectra_4796
4797,NULL,CAS_RN: NULL,N-{3-[3-(Acetylamino)phenoxy]propyl}cyclohexanecarboxamide,CC(=O)NC1=CC(=CC=C1)OCCCNC(=O)C2CCCCC2,"InChI=1S/C18H26N2O3/c1-14(21)20-16-9-5-10-17(13-16)23-12-6-11-19-18(22)15-7-3-2-4-8-15/h5,9-10,13,15H,2-4,6-8,11-12H2,1H3,(H,19,22)(H,20,21)",NNRWOHHMEDQEPY-UHFFFAOYSA-N,C18H26N2O3,318.1943,-,-,Compound_4797,Spectra_4797
4798,103151402,CAS_RN: 103151-40-2,4-Amino-2-(4-methylpiperazino)-5-pyrimidinecarbonitrile,CN1CCN(CC1)C2=NC=C(C(=N2)N)C#N,"InChI=1S/C10H14N6/c1-15-2-4-16(5-3-15)10-13-7-8(6-11)9(12)14-10/h7H,2-5H2,1H3,(H2,12,13,14)",JVINSPXXPZUMTH-UHFFFAOYSA-N,C10H14N6,218.1280,-,-,Compound_4798,Spectra_4798
4799,NULL,CAS_RN: NULL,N1-(5-Methylisoxazol-3-yl)-N2-(2-oxoazepan-3-yl)ethanediamide,CC1=CC(=NO1)NC(=O)C(=O)NC2CCCCNC2=O,"InChI=1S/C12H16N4O4/c1-7-6-9(16-20-7)15-12(19)11(18)14-8-4-2-3-5-13-10(8)17/h6,8H,2-5H2,1H3,(H,13,17)(H,14,18)(H,15,16,19)",SWCHPOBBWNDPRD-UHFFFAOYSA-N,C12H16N4O4,280.1172,-,-,Compound_4799,Spectra_4799
4800,NULL,CAS_RN: NULL,"N1-(3-Chlorophenyl)-2-[(5-{[(2-anilino-2-oxoethyl)sulfanyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide",CN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Cl)CSCC(=O)NC3=CC=CC=C3,"InChI=1S/C20H20ClN5O2S2/c1-26-17(11-29-12-18(27)22-15-7-3-2-4-8-15)24-25-20(26)30-13-19(28)23-16-9-5-6-14(21)10-16/h2-10H,11-13H2,1H3,(H,22,27)(H,23,28)",HUOHLNYREZFFSQ-UHFFFAOYSA-N,C20H20ClN5O2S2,461.0747,-,-,Compound_4800,Spectra_4800
4801,NULL,CAS_RN: NULL,"6-Methyl-2-nitro-3-pyridyl 3,5-bis(trifluoromethyl)benzene-1-sulfonate",Cc1ccc(c(n1)N(=O)=O)OS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F,"InChI=1S/C14H8F6N2O5S/c1-7-2-3-11(12(21-7)22(23)24)27-28(25,26)10-5-8(13(15,16)17)4-9(6-10)14(18,19)20/h2-6H,1H3",HVHHWOGDMQIBHK-UHFFFAOYSA-N,C14H8F6N2O5S,430.0058,-,-,Compound_4801,Spectra_4801
4802,573331,CAS_RN: 573-33-1,"2,4,5-Triphenyl-4,5-dihydro-1H-imidazole",C1=CC=C(C=C1)C2C(N=C(N2)C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C21H18N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-15,19-20H,(H,22,23)",UCCFUHZMGXEALP-UHFFFAOYSA-N,C21H18N2,298.1470,-,-,Compound_4802,Spectra_4802
4803,NULL,CAS_RN: NULL,"3-Ethyl 5-methyl 2-[(2-methoxy-2-oxoethyl)thio]-6-methylpyridine-3,5-dicarboxylate",CCOC(=O)C1=C(N=C(C(=C1)C(=O)OC)C)SCC(=O)OC,"InChI=1S/C14H17NO6S/c1-5-21-14(18)10-6-9(13(17)20-4)8(2)15-12(10)22-7-11(16)19-3/h6H,5,7H2,1-4H3",MMZFTZKKTMXQND-UHFFFAOYSA-N,C14H17NO6S,327.0777,-,-,Compound_4803,Spectra_4803
4804,NULL,CAS_RN: NULL,4-(2-Furyl)-6-(methylthio)-2-tetrahydro-1H-pyrrol-1-ylpyrimidine-5-carbonitrile,CSC1=NC(=NC(=C1C#N)C2=CC=CO2)N3CCCC3,"InChI=1S/C14H14N4OS/c1-20-13-10(9-15)12(11-5-4-8-19-11)16-14(17-13)18-6-2-3-7-18/h4-5,8H,2-3,6-7H2,1H3",RCMXJPIDPJYNIG-UHFFFAOYSA-N,C14H14N4OS,286.0888,-,-,Compound_4804,Spectra_4804
4805,NULL,CAS_RN: NULL,"tert-Butyl 4-(2-thienylcarbonyl)-1,4-diazepane-1-carboxylate",CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)C2=CC=CS2,"InChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-8-5-7-16(9-10-17)13(18)12-6-4-11-21-12/h4,6,11H,5,7-10H2,1-3H3",IORDBNGODLTISU-UHFFFAOYSA-N,C15H22N2O3S,310.1351,-,-,Compound_4805,Spectra_4805
4806,NULL,CAS_RN: NULL,1-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}-3-{[5-(trifluoromethyl)pyridin-2-yl]thio}propan-2-ol,C1=CC(=NC=C1C(F)(F)F)OCC(CSC2=NC=C(C=C2)C(F)(F)F)O,"InChI=1S/C15H12F6N2O2S/c16-14(17,18)9-1-3-12(22-5-9)25-7-11(24)8-26-13-4-2-10(6-23-13)15(19,20)21/h1-6,11,24H,7-8H2",SUPMWGZLXUFWIL-UHFFFAOYSA-N,C15H12F6N2O2S,398.0524,-,-,Compound_4806,Spectra_4806
4807,NULL,CAS_RN: NULL,"1,4-Dioxa-8-azaspiro[4.5]dec-8-yl(phenyl)methanone",C1CN(CCC12OCCO2)C(=O)C3=CC=CC=C3,"InChI=1S/C14H17NO3/c16-13(12-4-2-1-3-5-12)15-8-6-14(7-9-15)17-10-11-18-14/h1-5H,6-11H2",FDLWODUQUBESCB-UHFFFAOYSA-N,C14H17NO3,247.1208,-,-,Compound_4807,Spectra_4807
4808,NULL,CAS_RN: NULL,3-[4-Methoxy-2-(trifluoromethyl)-6-quinolyl]prop-2-ynyl thiophene-2-carboxylate,COC1=CC(=NC2=C1C=C(C=C2)C#CCOC(=O)C3=CC=CS3)C(F)(F)F,"InChI=1S/C19H12F3NO3S/c1-25-15-11-17(19(20,21)22)23-14-7-6-12(10-13(14)15)4-2-8-26-18(24)16-5-3-9-27-16/h3,5-7,9-11H,8H2,1H3",CQCPXZGFXHOHAJ-UHFFFAOYSA-N,C19H12F3NO3S,391.0490,-,-,Compound_4808,Spectra_4808
4809,286366709,CAS_RN: 286366-70-9,3-Oxo-3-phenyl-1-(3-thienyl)propyl aminomethanedithioate,C1=CC=C(C=C1)C(=O)CC(C2=CSC=C2)SC(=S)N,"InChI=1S/C14H13NOS3/c15-14(17)19-13(11-6-7-18-9-11)8-12(16)10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H2,15,17)",PEGKBRXZOKOCGM-UHFFFAOYSA-N,C14H13NOS3,307.0159,-,-,Compound_4809,Spectra_4809
4810,NULL,CAS_RN: NULL,2-Methyl-5-(2-thienyl)-N-(2-{[4-(trifluoromethyl)-2-pyrimidinyl]amino}ethyl)-3-furamide,CC1=C(C=C(O1)C2=CC=CS2)C(=O)NCCNC3=NC=CC(=N3)C(F)(F)F,"InChI=1S/C17H15F3N4O2S/c1-10-11(9-12(26-10)13-3-2-8-27-13)15(25)21-6-7-23-16-22-5-4-14(24-16)17(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,25)(H,22,23,24)",SCEBKPISLMNBKV-UHFFFAOYSA-N,C17H15F3N4O2S,396.0868,-,-,Compound_4810,Spectra_4810
4811,NULL,CAS_RN: NULL,"4-Butyl-4-[1-(2,5-difluorophenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]-1,2-diphenyl-1H-pyrazole-3,5(2H,4H)-dione",CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C4CC(=O)N(C4=O)C5=C(C=CC(=C5)F)F,"InChI=1S/C29H25F2N3O4/c1-2-3-16-29(22-18-25(35)32(26(22)36)24-17-19(30)14-15-23(24)31)27(37)33(20-10-6-4-7-11-20)34(28(29)38)21-12-8-5-9-13-21/h4-15,17,22H,2-3,16,18H2,1H3",WCCSKKUVJZYFAV-UHFFFAOYSA-N,C29H25F2N3O4,517.1813,-,-,Compound_4811,Spectra_4811
4812,39106122,CAS_RN: 39106-12-2,"2,2-Dichloro-N-(2,6-diethylphenyl)acetamide",CCC1=C(C(=CC=C1)CC)NC(=O)C(Cl)Cl,"InChI=1S/C12H15Cl2NO/c1-3-8-6-5-7-9(4-2)10(8)15-12(16)11(13)14/h5-7,11H,3-4H2,1-2H3,(H,15,16)",UWSSKYADLNGQSY-UHFFFAOYSA-N,C12H15Cl2NO,259.0531,-,-,Compound_4812,Spectra_4812
4813,NULL,CAS_RN: NULL,2-Methyl-N-morpholino-6-(trifluoromethyl)nicotinamide,CC1=C(C=CC(=N1)C(F)(F)F)C(=O)NN2CCOCC2,"InChI=1S/C12H14F3N3O2/c1-8-9(2-3-10(16-8)12(13,14)15)11(19)17-18-4-6-20-7-5-18/h2-3H,4-7H2,1H3,(H,17,19)",GWLJYQKJZDNNNN-UHFFFAOYSA-N,C12H14F3N3O2,289.1038,-,-,Compound_4813,Spectra_4813
4814,NULL,CAS_RN: NULL,4-{[(3-Methyl-2-thienyl)methyl]amino}-4-oxobutanoic acid,CC1=C(SC=C1)CNC(=O)CCC(=O)O,"InChI=1S/C10H13NO3S/c1-7-4-5-15-8(7)6-11-9(12)2-3-10(13)14/h4-5H,2-3,6H2,1H3,(H,11,12)(H,13,14)",YTZDJWXZPIYUGQ-UHFFFAOYSA-N,C10H13NO3S,227.0616,-,-,Compound_4814,Spectra_4814
4815,NULL,CAS_RN: NULL,"4-((4Z,6E)-5,7-Dimethyl-2,3-dihydro-1H-1,4-diazepin-6-yl)morpholine",CC1=C(C(=NCCN1)C)N2CCOCC2,"InChI=1S/C11H19N3O/c1-9-11(10(2)13-4-3-12-9)14-5-7-15-8-6-14/h12H,3-8H2,1-2H3",PXRGVBBTRJVKTC-UHFFFAOYSA-N,C11H19N3O,209.1528,DTXSID90217004,DTXSID90217004,Compound_4815,Spectra_4815
4816,NULL,CAS_RN: NULL,"(2-Amino-4,5-dimethyl-3-thienyl)(2-thienyl)methanone",CC1=C(SC(=C1C(=O)C2=CC=CS2)N)C,"InChI=1S/C11H11NOS2/c1-6-7(2)15-11(12)9(6)10(13)8-4-3-5-14-8/h3-5H,12H2,1-2H3",ANFQRMBWHBVDIF-UHFFFAOYSA-N,C11H11NOS2,237.0282,-,-,Compound_4816,Spectra_4816
4817,NULL,CAS_RN: NULL,N-(2-{[4-(Trifluoromethyl)pyrimidin-2-yl]amino}ethyl)-2-furamide,C1=COC(=C1)C(=O)NCCNC2=NC=CC(=N2)C(F)(F)F,"InChI=1S/C12H11F3N4O2/c13-12(14,15)9-3-4-17-11(19-9)18-6-5-16-10(20)8-2-1-7-21-8/h1-4,7H,5-6H2,(H,16,20)(H,17,18,19)",NTGBARSKCYYAHY-UHFFFAOYSA-N,C12H11F3N4O2,300.0834,-,-,Compound_4817,Spectra_4817
4818,NULL,CAS_RN: NULL,N-(2-Chlorophenyl)-N'-{[4-(isopropylsulfonyl)-5-(methylthio)-2-thienyl]carbonyl}thiourea,CC(C)S(=O)(=O)C1=C(SC(=C1)C(=O)NC(=S)NC2=CC=CC=C2Cl)SC,"InChI=1S/C16H17ClN2O3S4/c1-9(2)26(21,22)13-8-12(25-15(13)24-3)14(20)19-16(23)18-11-7-5-4-6-10(11)17/h4-9H,1-3H3,(H2,18,19,20,23)",PXFZXBPUTOIMFM-UHFFFAOYSA-N,C16H17ClN2O3S4,447.9811,-,-,Compound_4818,Spectra_4818
4819,NULL,CAS_RN: NULL,"2-{[2-(4-Bromophenyl)-2-oxoethyl]thio}-3-isobutyl-3,4-dihydroquinazolin-4-one",CC(C)CN1C(=O)C2=CC=CC=C2N=C1SCC(=O)C3=CC=C(C=C3)Br,"InChI=1S/C20H19BrN2O2S/c1-13(2)11-23-19(25)16-5-3-4-6-17(16)22-20(23)26-12-18(24)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3",NPWRDRJOUYXUES-UHFFFAOYSA-N,C20H19BrN2O2S,430.0351,-,-,Compound_4819,Spectra_4819
4820,NULL,CAS_RN: NULL,"N1-phenyl-2-{[(4-methyl-5-{[4-(trifluoromethoxy)benzyl]thio}-4H-1,2,4-triazol-3-yl)methyl]thio}acetamide",CN1C(=NN=C1SCC2=CC=C(C=C2)OC(F)(F)F)CSCC(=O)NC3=CC=CC=C3,"InChI=1S/C20H19F3N4O2S2/c1-27-17(12-30-13-18(28)24-15-5-3-2-4-6-15)25-26-19(27)31-11-14-7-9-16(10-8-14)29-20(21,22)23/h2-10H,11-13H2,1H3,(H,24,28)",VKGVEHMOLLTOKK-UHFFFAOYSA-N,C20H19F3N4O2S2,468.0902,-,-,Compound_4820,Spectra_4820
4821,NULL,CAS_RN: NULL,"4-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)thiomorpholine 1,1-dioxide",C1CS(=O)(=O)CCN1CC2COC3=CC=CC=C3O2,"InChI=1S/C13H17NO4S/c15-19(16)7-5-14(6-8-19)9-11-10-17-12-3-1-2-4-13(12)18-11/h1-4,11H,5-10H2",KLUQOAISZAWDNK-UHFFFAOYSA-N,C13H17NO4S,283.0878,-,-,Compound_4821,Spectra_4821
4822,NULL,CAS_RN: NULL,"Ethyl (4-oxo-7,9-diphenylpyrido[3',2' 4,5]furo[3,2-d]pyrimidin-3(4H)-yl)acetate",CCOC(=O)CN1C=NC2=C(C1=O)OC3=C2C(=CC(=N3)C4=CC=CC=C4)C5=CC=CC=C5,"InChI=1S/C25H19N3O4/c1-2-31-20(29)14-28-15-26-22-21-18(16-9-5-3-6-10-16)13-19(17-11-7-4-8-12-17)27-24(21)32-23(22)25(28)30/h3-13,15H,2,14H2,1H3",OZTYRUAOLNPUGZ-UHFFFAOYSA-N,C25H19N3O4,425.1376,-,-,Compound_4822,Spectra_4822
4823,NULL,CAS_RN: NULL,"N6-Cyclopropyl-3-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine",C1CC1NC2=NN3C(=NN=C3C4=CC=C(C=C4)C(F)(F)F)C=C2,"InChI=1S/C15H12F3N5/c16-15(17,18)10-3-1-9(2-4-10)14-21-20-13-8-7-12(22-23(13)14)19-11-5-6-11/h1-4,7-8,11H,5-6H2,(H,19,22)",IRFDEDLBWHFGGS-UHFFFAOYSA-N,C15H12F3N5,319.1045,-,-,Compound_4823,Spectra_4823
4824,519056510,CAS_RN: 519056-51-0,4-(4-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine,COC1=CC=C(C=C1)C2=CC(=NC(=N2)N)C(F)(F)F,"InChI=1S/C12H10F3N3O/c1-19-8-4-2-7(3-5-8)9-6-10(12(13,14)15)18-11(16)17-9/h2-6H,1H3,(H2,16,17,18)",RAYWTBJRRQFSID-UHFFFAOYSA-N,C12H10F3N3O,269.0776,-,-,Compound_4824,Spectra_4824
4825,NULL,CAS_RN: NULL,"2-{[(2,4-Dichlorobenzylidene)amino]oxy}ethanohydrazide",C1=CC(=C(C=C1Cl)Cl)C=NOCC(=O)NN,"InChI=1S/C9H9Cl2N3O2/c10-7-2-1-6(8(11)3-7)4-13-16-5-9(15)14-12/h1-4H,5,12H2,(H,14,15)/b13-4+",OTCLTXZNYIQKLD-YIXHJXPBSA-N,C9H9Cl2N3O2,261.0072,-,-,Compound_4825,Spectra_4825
4826,NULL,CAS_RN: NULL,"4-[(Dimethylamino)methyl]tetrahydrofuran-2,3-dione",CN(C)CC1COC(=O)C1=O,"InChI=1S/C7H11NO3/c1-8(2)3-5-4-11-7(10)6(5)9/h5H,3-4H2,1-2H3",NBYRCTHMAXYMJN-UHFFFAOYSA-N,C7H11NO3,157.0739,-,-,Compound_4826,Spectra_4826
4827,NULL,CAS_RN: NULL,"N-{4-[(2,3-Dihydro-1,4-benzodioxin-6-ylamino)sulfonyl]phenyl}acetamide",CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OCCO3,"InChI=1S/C16H16N2O5S/c1-11(19)17-12-2-5-14(6-3-12)24(20,21)18-13-4-7-15-16(10-13)23-9-8-22-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)",WCTKCLAEBREPFG-UHFFFAOYSA-N,C16H16N2O5S,348.0780,-,-,Compound_4827,Spectra_4827
4828,NULL,CAS_RN: NULL,N-(2-Naphthyl)-2-furamide,C1=CC=C2C=C(C=CC2=C1)NC(=O)C3=CC=CO3,"InChI=1S/C15H11NO2/c17-15(14-6-3-9-18-14)16-13-8-7-11-4-1-2-5-12(11)10-13/h1-10H,(H,16,17)",PWJSTRAQADHHRP-UHFFFAOYSA-N,C15H11NO2,237.0790,-,-,Compound_4828,Spectra_4828
4829,NULL,CAS_RN: NULL,2-(1H-Imidazol-1-ylmethyl)cyclohexanone oxime,C1CCC(=NO)C(C1)CN2C=CN=C2,"InChI=1S/C10H15N3O/c14-12-10-4-2-1-3-9(10)7-13-6-5-11-8-13/h5-6,8-9,14H,1-4,7H2/b12-10-",YAJDOQSLRRKPHY-BENRWUELSA-N,C10H15N3O,193.1215,-,-,Compound_4829,Spectra_4829
4830,NULL,CAS_RN: NULL,"5-Phenyl-7-{[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}[1,2,4]triazolo[1,5-a]pyrimidine",C1=CC=C(C=C1)C2=NC3=NC=NN3C(=C2)SC4=NN=C(O4)C5=CC=NC=C5,InChI=1S/C18H11N7OS/c1-2-4-12(5-3-1)14-10-15(25-17(22-14)20-11-21-25)27-18-24-23-16(26-18)13-6-8-19-9-7-13/h1-11H,AYRDJIJCARMIPU-UHFFFAOYSA-N,C18H11N7OS,373.0746,-,-,Compound_4830,Spectra_4830
4831,NULL,CAS_RN: NULL,"Methyl 2-({[2-(dimethylamino)-4-(trifluoromethyl)-5-pyrimidinyl]carbonyl}amino)-4,5-dimethoxybenzoate",CN(C)C1=NC=C(C(=N1)C(F)(F)F)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC,"InChI=1S/C18H19F3N4O5/c1-25(2)17-22-8-10(14(24-17)18(19,20)21)15(26)23-11-7-13(29-4)12(28-3)6-9(11)16(27)30-5/h6-8H,1-5H3,(H,23,26)",IYHKECFIUFCWQT-UHFFFAOYSA-N,C18H19F3N4O5,428.1308,-,-,Compound_4831,Spectra_4831
4832,NULL,CAS_RN: NULL,"8-[Benzyl(ethyl)amino]-7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione",CCN(CC1=CC=CC=C1)C2=NC3=C(N2CCO)C(=O)N(C(=O)N3C)C,"InChI=1S/C18H23N5O3/c1-4-22(12-13-8-6-5-7-9-13)17-19-15-14(23(17)10-11-24)16(25)21(3)18(26)20(15)2/h5-9,24H,4,10-12H2,1-3H3",TXPMSJDFKLAPQG-UHFFFAOYSA-N,C18H23N5O3,357.1801,-,-,Compound_4832,Spectra_4832
4833,NULL,CAS_RN: NULL,"4-{[4-Ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidine",CCN1C(=NN=C1SC2=NC=NC3=C2SC4=C3C(=CC(=N4)C)C)C5=CC=CS5,"InChI=1S/C19H16N6S3/c1-4-25-16(12-6-5-7-26-12)23-24-19(25)28-18-15-14(20-9-21-18)13-10(2)8-11(3)22-17(13)27-15/h5-9H,4H2,1-3H3",XCPICRBGBITVFN-UHFFFAOYSA-N,C19H16N6S3,424.0599,-,-,Compound_4833,Spectra_4833
4834,NULL,CAS_RN: NULL,Ethyl 1-[(2-phenoxy-3-pyridinyl)carbonyl]-4-piperidinecarboxylate,CCOC(=O)C1CCN(CC1)C(=O)C2=C(N=CC=C2)OC3=CC=CC=C3,"InChI=1S/C20H22N2O4/c1-2-25-20(24)15-10-13-22(14-11-15)19(23)17-9-6-12-21-18(17)26-16-7-4-3-5-8-16/h3-9,12,15H,2,10-11,13-14H2,1H3",UPCUTDNNXUIBAE-UHFFFAOYSA-N,C20H22N2O4,354.1580,DTXSID50285148,DTXSID50285148,Compound_4834,Spectra_4834
4835,NULL,CAS_RN: NULL,"5-[2-(4-Chlorophenyl)pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole",CC1=C(SC(=N1)C)C2=NC(=NC=C2)C3=CC=C(C=C3)Cl,"InChI=1S/C15H12ClN3S/c1-9-14(20-10(2)18-9)13-7-8-17-15(19-13)11-3-5-12(16)6-4-11/h3-8H,1-2H3",NSQGBYFDPYANCV-UHFFFAOYSA-N,C15H12ClN3S,301.0440,-,-,Compound_4835,Spectra_4835
4836,NULL,CAS_RN: NULL,"2-[4-(Trifluoromethyl)phenyl]-1,3-thiazole-4-carbohydrazide",C1=CC(=CC=C1C2=NC(=CS2)C(=O)NN)C(F)(F)F,"InChI=1S/C11H8F3N3OS/c12-11(13,14)7-3-1-6(2-4-7)10-16-8(5-19-10)9(18)17-15/h1-5H,15H2,(H,17,18)",HRBRIDBFQYAJKZ-UHFFFAOYSA-N,C11H8F3N3OS,287.0340,DTXSID40384679,DTXSID40384679,Compound_4836,Spectra_4836
4837,NULL,CAS_RN: NULL,"2,4-Dichlorophenyl 2-methyl-2-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy}propanoate",CC(C)(C(=O)OC1=C(C=C(C=C1)Cl)Cl)OC2=NN(C(=C2)C(F)(F)F)C,"InChI=1S/C15H13Cl2F3N2O3/c1-14(2,13(23)24-10-5-4-8(16)6-9(10)17)25-12-7-11(15(18,19)20)22(3)21-12/h4-7H,1-3H3",ZXKRPQANSUDSDZ-UHFFFAOYSA-N,C15H13Cl2F3N2O3,396.0255,-,-,Compound_4837,Spectra_4837
4838,NULL,CAS_RN: NULL,2-Acetylphenyl 4-methylbenzenesulfonate,CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2C(=O)C,"InChI=1S/C15H14O4S/c1-11-7-9-13(10-8-11)20(17,18)19-15-6-4-3-5-14(15)12(2)16/h3-10H,1-2H3",ATAZYCANNDNXFH-UHFFFAOYSA-N,C15H14O4S,290.0613,-,-,Compound_4838,Spectra_4838
4839,NULL,CAS_RN: NULL,"6-(3,4-Dichlorophenyl)-5,6-dihydrobenzo[4,5]imidazo[1,2-c]quinazoline",c1ccc2c(c1)-c3nc4ccccc4n3C(N2)c5ccc(c(c5)Cl)Cl,"InChI=1S/C20H13Cl2N3/c21-14-10-9-12(11-15(14)22)19-23-16-6-2-1-5-13(16)20-24-17-7-3-4-8-18(17)25(19)20/h1-11,19,23H",GAKHZHDADCDJAB-UHFFFAOYSA-N,C20H13Cl2N3,365.0487,-,-,Compound_4839,Spectra_4839
4840,NULL,CAS_RN: NULL,4-[2-(Acetylamino)ethyl]phenyl acetate,CC(=O)NCCC1=CC=C(C=C1)OC(=O)C,"InChI=1S/C12H15NO3/c1-9(14)13-8-7-11-3-5-12(6-4-11)16-10(2)15/h3-6H,7-8H2,1-2H3,(H,13,14)",RNDRBPVTMKQIBA-UHFFFAOYSA-N,C12H15NO3,221.1052,-,-,Compound_4840,Spectra_4840
4841,NULL,CAS_RN: NULL,"N1-[5-(3,4-Difluorophenyl)-3-phenyl-2,3-dihydro-1,3-thiazol-2-yliden]aniline",c1ccc(cc1)/N=c\2/n(cc(s2)c3ccc(c(c3)F)F)c4ccccc4,InChI=1S/C21H14F2N2S/c22-18-12-11-15(13-19(18)23)20-14-25(17-9-5-2-6-10-17)21(26-20)24-16-7-3-1-4-8-16/h1-14H/b24-21-,VERWBRNFGUGALX-FLFQWRMESA-N,C21H14F2N2S,364.0846,-,-,Compound_4841,Spectra_4841
4842,NULL,CAS_RN: NULL,2-({2-[(1-Benzylpiperidin-4-yl)amino]-2-oxoethyl}thio)acetic acid,C1CN(CCC1NC(=O)CSCC(=O)O)CC2=CC=CC=C2,"InChI=1S/C16H22N2O3S/c19-15(11-22-12-16(20)21)17-14-6-8-18(9-7-14)10-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,17,19)(H,20,21)",XGWLQPIKFDOHIQ-UHFFFAOYSA-N,C16H22N2O3S,322.1351,-,-,Compound_4842,Spectra_4842
4843,NULL,CAS_RN: NULL,"1-Ethyl-6,7-dimethoxyisoquinolin-3-ol",CCC1=C2C=C(C(=CC2=CC(=O)N1)OC)OC,"InChI=1S/C13H15NO3/c1-4-10-9-7-12(17-3)11(16-2)5-8(9)6-13(15)14-10/h5-7H,4H2,1-3H3,(H,14,15)",DCVWACZNVRBNJN-UHFFFAOYSA-N,C13H15NO3,233.1052,-,-,Compound_4843,Spectra_4843
4844,NULL,CAS_RN: NULL,"N1-[4-(3-Nitrophenyl)-2-thioxo-2,3-dihydro-1,3-thiazol-3-yl]-N1-phenylbenzamide",c1ccc(cc1)C(=O)N(c1ccccc1)n1c(csc1=S)c1cccc(c1)N(=O)=O,InChI=1S/C22H15N3O3S2/c26-21(16-8-3-1-4-9-16)23(18-11-5-2-6-12-18)24-20(15-30-22(24)29)17-10-7-13-19(14-17)25(27)28/h1-15H,KILZPYJXUXDOEV-UHFFFAOYSA-N,C22H15N3O3S2,433.0555,-,-,Compound_4844,Spectra_4844
4845,NULL,CAS_RN: NULL,3-({[2-Hydroxy-3-(4-methoxyphenoxy)propyl]amino}carbonyl)-2-pyrazinecarboxylic acid,COC1=CC=C(C=C1)OCC(CNC(=O)C2=NC=CN=C2C(=O)O)O,"InChI=1S/C16H17N3O6/c1-24-11-2-4-12(5-3-11)25-9-10(20)8-19-15(21)13-14(16(22)23)18-7-6-17-13/h2-7,10,20H,8-9H2,1H3,(H,19,21)(H,22,23)",SVXFEHNBNMRMHF-UHFFFAOYSA-N,C16H17N3O6,347.1117,DTXSID00384630,DTXSID00384630,Compound_4845,Spectra_4845
4846,NULL,CAS_RN: NULL,"2,3-Dihydro-1,4-benzodioxin-2-yl{4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperazino}methanone",CC1=C(SN=N1)C(=O)N2CCN(CC2)C(=O)C3COC4=CC=CC=C4O3,"InChI=1S/C17H18N4O4S/c1-11-15(26-19-18-11)17(23)21-8-6-20(7-9-21)16(22)14-10-24-12-4-2-3-5-13(12)25-14/h2-5,14H,6-10H2,1H3",KVNGRWBWADFWQR-UHFFFAOYSA-N,C17H18N4O4S,374.1049,-,-,Compound_4846,Spectra_4846
4847,NULL,CAS_RN: NULL,"N1-[[(5-Acetyl-2-methoxybenzyl)thio](2,3-dichloroanilino)methylidene]benzene-1-sulfonamide",CC(=O)C1=CC(=C(C=C1)OC)CSC(=NS(=O)(=O)C2=CC=CC=C2)NC3=C(C(=CC=C3)Cl)Cl,"InChI=1S/C23H20Cl2N2O4S2/c1-15(28)16-11-12-21(31-2)17(13-16)14-32-23(26-20-10-6-9-19(24)22(20)25)27-33(29,30)18-7-4-3-5-8-18/h3-13H,14H2,1-2H3,(H,26,27)",VXHOVSGZSOANAP-UHFFFAOYSA-N,C23H20Cl2N2O4S2,522.0242,DTXSID60369387,DTXSID60369387,Compound_4847,Spectra_4847
4848,NULL,CAS_RN: NULL,"3-{[(Cyanoimino)(methylthio)methyl]imino}-1,2-dimethyl-5-(methylthio)-2,3-dihydro-1H-1,2,4-triazole",Cn1/c(=N\C(=N\C#N)\SC)/nc(n1C)SC,"InChI=1S/C8H12N6S2/c1-13-6(11-7(15-3)10-5-9)12-8(16-4)14(13)2/h1-4H3/b10-7-,11-6-",CMKPQRPZRXQMGP-LXQMTTSMSA-N,C8H12N6S2,256.0565,-,-,Compound_4848,Spectra_4848
4849,NULL,CAS_RN: NULL,"N1-(1,3-Benzothiazol-2-yl)-N1-(3-chlorophenyl)-4-nitrobenzamide",c1ccc2c(c1)nc(N(c1cccc(c1)Cl)C(=O)c1ccc(cc1)N(=O)=O)s2,InChI=1S/C20H12ClN3O3S/c21-14-4-3-5-16(12-14)23(20-22-17-6-1-2-7-18(17)28-20)19(25)13-8-10-15(11-9-13)24(26)27/h1-12H,SQGJJGGHSVIPPU-UHFFFAOYSA-N,C20H12ClN3O3S,409.0288,-,-,Compound_4849,Spectra_4849
4850,NULL,CAS_RN: NULL,"7-Methyl-3-phenyl-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one",CC1CCC2=C(C1)SC3=C2C(=O)N(C(=S)N3)C4=CC=CC=C4,"InChI=1S/C17H16N2OS2/c1-10-7-8-12-13(9-10)22-15-14(12)16(20)19(17(21)18-15)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,21)",IVSIHDBMSUYSAH-UHFFFAOYSA-N,C17H16N2OS2,328.0704,DTXSID50369396,DTXSID50369396,Compound_4850,Spectra_4850
4851,NULL,CAS_RN: NULL,"Ethyl 4-[4-(acetyloxy)anilino]-1-(tert-butyl)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate",CCOC(=O)C1=C(C(=O)N(C1)C(C)(C)C)NC2=CC=C(C=C2)OC(=O)C,"InChI=1S/C19H24N2O5/c1-6-25-18(24)15-11-21(19(3,4)5)17(23)16(15)20-13-7-9-14(10-8-13)26-12(2)22/h7-10,20H,6,11H2,1-5H3",JFYXKHCCDUAKRJ-UHFFFAOYSA-N,C19H24N2O5,360.1685,-,-,Compound_4851,Spectra_4851
4852,NULL,CAS_RN: NULL,"Ethyl 2-({2-cyano-3-[(ethoxycarbonyl)amino]-3-oxoprop-1-enyl}amino)-4,5-dimethylthiophene-3-carboxylate",CCOC(=O)C1=C(SC(=C1C)C)NC=C(C#N)C(=O)NC(=O)OCC,"InChI=1S/C16H19N3O5S/c1-5-23-15(21)12-9(3)10(4)25-14(12)18-8-11(7-17)13(20)19-16(22)24-6-2/h8,18H,5-6H2,1-4H3,(H,19,20,22)/b11-8+",OSSKXLNPUYLPQG-DHZHZOJOSA-N,C16H19N3O5S,365.1045,-,-,Compound_4852,Spectra_4852
4853,NULL,CAS_RN: NULL,Ethyl 4-{[(3-methyl-2-pyridinyl)carbamothioyl]amino}benzoate,CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=C(C=CC=N2)C,"InChI=1S/C16H17N3O2S/c1-3-21-15(20)12-6-8-13(9-7-12)18-16(22)19-14-11(2)5-4-10-17-14/h4-10H,3H2,1-2H3,(H2,17,18,19,22)",MZOXIQDTWDSLBV-UHFFFAOYSA-N,C16H17N3O2S,315.1041,-,-,Compound_4853,Spectra_4853
4854,NULL,CAS_RN: NULL,"2-Bromo-4-(1,3-dithiolan-2-yl)-6-methoxyphenyl 4-methylbenzenesulfonate",CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2Br)C3SCCS3)OC,"InChI=1S/C17H17BrO4S3/c1-11-3-5-13(6-4-11)25(19,20)22-16-14(18)9-12(10-15(16)21-2)17-23-7-8-24-17/h3-6,9-10,17H,7-8H2,1-2H3",QQRUHTNSJZVPNA-UHFFFAOYSA-N,C17H17BrO4S3,459.9472,-,-,Compound_4854,Spectra_4854
4855,NULL,CAS_RN: NULL,"5-[2-(2-Pyridyl)ethyl]-1,3,5-triazinane-2-thione",C1NC(=S)NCN1CCC2=CC=CC=N2,"InChI=1S/C10H14N4S/c15-10-12-7-14(8-13-10)6-4-9-3-1-2-5-11-9/h1-3,5H,4,6-8H2,(H2,12,13,15)",BSOVBWUIIUNAQS-UHFFFAOYSA-N,C10H14N4S,222.0939,-,-,Compound_4855,Spectra_4855
4856,NULL,CAS_RN: NULL,"(2,6-Difluorophenyl){4,4-dimethyl-5-methylidene-2-[(3,4,5-trimethylphenyl)imino]-1,3-thiazolan-3-yl}methanone",Cc1cc(cc(c1C)C)/N=C\2/N(C(C(=C)S2)(C)C)C(=O)c3c(cccc3F)F,"InChI=1S/C22H22F2N2OS/c1-12-10-16(11-13(2)14(12)3)25-21-26(22(5,6)15(4)28-21)20(27)19-17(23)8-7-9-18(19)24/h7-11H,4H2,1-3,5-6H3/b25-21-",OWXQFHCSSWYJJS-DAFNUICNSA-N,C22H22F2N2OS,400.1421,-,-,Compound_4856,Spectra_4856
4857,NULL,CAS_RN: NULL,Methyl 3-(isonicotinoylamino)-4-methylbenzoate,CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C2=CC=NC=C2,"InChI=1S/C15H14N2O3/c1-10-3-4-12(15(19)20-2)9-13(10)17-14(18)11-5-7-16-8-6-11/h3-9H,1-2H3,(H,17,18)",RJKNNQVKQDHRQK-UHFFFAOYSA-N,C15H14N2O3,270.1004,-,-,Compound_4857,Spectra_4857
4858,NULL,CAS_RN: NULL,2-(1-{2-[3-(Methylthio)anilino]-2-oxoethyl}cyclopentyl)acetic acid,CSC1=CC=CC(=C1)NC(=O)CC2(CCCC2)CC(=O)O,"InChI=1S/C16H21NO3S/c1-21-13-6-4-5-12(9-13)17-14(18)10-16(11-15(19)20)7-2-3-8-16/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,17,18)(H,19,20)",NZGQMQPXRZLALG-UHFFFAOYSA-N,C16H21NO3S,307.1242,-,-,Compound_4858,Spectra_4858
4859,NULL,CAS_RN: NULL,3-{[(2-furylmethylidene)amino]oxy}propanenitrile,C1=COC(=C1)C=NOCCC#N,"InChI=1S/C8H8N2O2/c9-4-2-6-12-10-7-8-3-1-5-11-8/h1,3,5,7H,2,6H2/b10-7+",OSUKIFNOPAZHCB-JXMROGBWSA-N,C8H8N2O2,164.0586,-,-,Compound_4859,Spectra_4859
4860,NULL,CAS_RN: NULL,2-Propynyl N-[6-(phenylsulfanyl)-5-(trifluoromethyl)-3-pyridinyl]carbamate,C#CCOC(=O)NC1=CN=C(C(=C1)C(F)(F)F)SC2=CC=CC=C2,"InChI=1S/C16H11F3N2O2S/c1-2-8-23-15(22)21-11-9-13(16(17,18)19)14(20-10-11)24-12-6-4-3-5-7-12/h1,3-7,9-10H,8H2,(H,21,22)",BFZJLWWHJVYONY-UHFFFAOYSA-N,C16H11F3N2O2S,352.0493,-,-,Compound_4860,Spectra_4860
4861,183718709,CAS_RN: 183718-70-9,Arachidonoyl serinol,CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CO)CO,"InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)24-22(20-25)21-26/h6-7,9-10,12-13,15-16,22,25-26H,2-5,8,11,14,17-21H2,1H3,(H,24,27)/b7-6-,10-9-,13-12-,16-15-",QHELXIATGZYOIB-DOFZRALJSA-N,C23H39NO3,377.2930,-,-,Compound_4861,Spectra_4861
4862,NULL,CAS_RN: NULL,Butyryl fentanyl,CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3",QQOMYEQLWQJRKK-UHFFFAOYSA-N,C23H30N2O,350.2358,DTXSID70384940,DTXSID70384940,Compound_4862,Spectra_4862
4863,21061109,CAS_RN: 21061-10-9,Dihomo-γ-linolenic acid methyl ester,CCCCCC=CCC=CCC=CCCCCCCC(=O)OC,"InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14H,3-6,9,12,15-20H2,1-2H3/b8-7-,11-10-,14-13-",QHATYOWJCAQINT-JPFHKJGASA-N,C21H36O2,320.2715,-,-,Compound_4863,Spectra_4863
4864,649569335,CAS_RN: 649569-33-5,R-1 Methanandamide phosphate,CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)COP(=O)(O)O,"InChI=1S/C23H40NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-22(2)21-29-30(26,27)28/h7-8,10-11,13-14,16-17,22H,3-6,9,12,15,18-21H2,1-2H3,(H,24,25)(H2,26,27,28)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1",LONSAFDJFAGAFZ-FQPARAGTSA-N,C23H40NO5P,441.2644,-,-,Compound_4864,Spectra_4864
4865,6254893,CAS_RN: 6254-89-3,Palmitoyl sphingomyelin,CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(CCCCCCCCCCCCCCC)O)O,"InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1",RWKUXQNLWDTSLO-GWQJGLRPSA-N,C39H79N2O6P,702.5676,-,-,Compound_4865,Spectra_4865
4866,183323264,CAS_RN: 183323-26-4,Arachidonoyl ethanolamide phosphate,CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(=O)(O)O,"InChI=1S/C22H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28-29(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H2,25,26,27)/b7-6-,10-9-,13-12-,16-15-",PZPHIQQEQWCEGG-DOFZRALJSA-N,C22H38NO5P,427.2488,-,-,Compound_4866,Spectra_4866
4867,54164500,CAS_RN: 54164-50-0,Nervonic ceramide,CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O,"InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1",VJSBNBBOSZJDKB-KPEYJIHVSA-N,C42H81NO3,647.6216,-,-,Compound_4867,Spectra_4867
4868,83982063,CAS_RN: 83982-06-3,N-Palmitoyl taurine,CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O,"InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)",LPDJCYFKKSLKRO-UHFFFAOYSA-N,C18H37NO4S,363.2443,-,-,Compound_4868,Spectra_4868
4869,1217901284,CAS_RN: 1217901-28-4,Arachidonic acid-biotin,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2,"InChI=1S/C35H58N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-32(40)36-27-22-18-23-28-37-33(41)26-21-20-24-31-34-30(29-43-31)38-35(42)39-34/h6-7,9-10,12-13,15-16,30-31,34H,2-5,8,11,14,17-29H2,1H3,(H,36,40)(H,37,41)(H2,38,39,42)/b7-6-,10-9-,13-12-,16-15-/t30-,31-,34-/m0/s1",RPYSWRMECJXHSJ-QYXQEGSISA-N,C35H58N4O3S,614.4230,-,-,Compound_4869,Spectra_4869
4870,NULL,CAS_RN: NULL,4-Methoxy-butyryl fentanyl,CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)OC,"InChI=1S/C24H32N2O2/c1-3-7-24(27)26(21-10-12-23(28-2)13-11-21)22-15-18-25(19-16-22)17-14-20-8-5-4-6-9-20/h4-6,8-13,22H,3,7,14-19H2,1-2H3",FNVSEQCPMXWQKG-UHFFFAOYSA-N,C24H32N2O2,380.2464,-,-,Compound_4870,Spectra_4870
4871,NULL,CAS_RN: NULL,Acetyl fentanyl 4-methylphenethyl analogue,CC1=CC=C(C=C1)CCN2CCC(CC2)N(C3=CC=CC=C3)C(=O)C,"InChI=1S/C22H28N2O/c1-18-8-10-20(11-9-18)12-15-23-16-13-22(14-17-23)24(19(2)25)21-6-4-3-5-7-21/h3-11,22H,12-17H2,1-2H3",BBMRIHXVAUNKEV-UHFFFAOYSA-N,C22H28N2O,336.2202,-,-,Compound_4871,Spectra_4871
4872,NULL,CAS_RN: NULL,Acetyl norfentanyl,CC(=O)N(C1CCNCC1)C2=CC=CC=C2,"InChI=1S/C13H18N2O/c1-11(16)15(12-5-3-2-4-6-12)13-7-9-14-10-8-13/h2-6,13-14H,7-10H2,1H3",CYTIQZKDSHKYGB-UHFFFAOYSA-N,C13H18N2O,218.1419,-,-,Compound_4872,Spectra_4872
4873,54276221,CAS_RN: 54276-22-1,15-epi Cloprostenol,C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O,"InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18+,19+,20-,21+/m0/s1",VJGGHXVGBSZVMZ-HBWANGNJSA-N,C22H29ClO6,424.1653,-,-,Compound_4873,Spectra_4873
4874,NULL,CAS_RN: NULL,Furanyl fentanyl,C1CN(CCC1N(C2=CC=CC=C2)C(=O)C3=CC=CO3)CCC4=CC=CC=C4,"InChI=1S/C24H26N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-12,19,22H,13-18H2",FZJVHWISUGFFQV-UHFFFAOYSA-N,C24H26N2O2,374.1994,-,-,Compound_4874,Spectra_4874
4875,NULL,CAS_RN: NULL,Isobutyryl fentanyl,CC(C)C(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C23H30N2O/c1-19(2)23(26)25(21-11-7-4-8-12-21)22-14-17-24(18-15-22)16-13-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3",WRPFPNIHTOSMKU-UHFFFAOYSA-N,C23H30N2O,350.2358,-,-,Compound_4875,Spectra_4875
4876,61086188,CAS_RN: 61086-18-8,Norsufentanil,CCC(=O)N(C1=CC=CC=C1)C2(CCNCC2)COC,"InChI=1S/C16H24N2O2/c1-3-15(19)18(14-7-5-4-6-8-14)16(13-20-2)9-11-17-12-10-16/h4-8,17H,3,9-13H2,1-2H3",ULOZGJWEIWAWML-UHFFFAOYSA-N,C16H24N2O2,276.1838,-,-,Compound_4876,Spectra_4876
4877,NULL,CAS_RN: NULL,Prostaglandin E2-biotin,CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]2[C@@H]3[C@H](CS2)NC(=O)N3)O)O,"InChI=1S/C35H58N4O6S/c1-2-3-7-14-25(40)19-20-27-26(29(41)23-30(27)42)15-8-4-5-9-17-32(43)36-21-12-6-13-22-37-33(44)18-11-10-16-31-34-28(24-46-31)38-35(45)39-34/h4,8,19-20,25-28,30-31,34,40,42H,2-3,5-7,9-18,21-24H2,1H3,(H,36,43)(H,37,44)(H2,38,39,45)/b8-4-,20-19+/t25-,26+,27+,28-,30+,31+,34-/m0/s1",PREZBUUQJJPPFV-VTPUZKRBSA-N,C35H58N4O6S,662.4077,-,-,Compound_4877,Spectra_4877
4878,NULL,CAS_RN: NULL,4-Fluorobutyrfentanyl,CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F,"InChI=1S/C23H29FN2O/c1-2-6-23(27)26(21-11-9-20(24)10-12-21)22-14-17-25(18-15-22)16-13-19-7-4-3-5-8-19/h3-5,7-12,22H,2,6,13-18H2,1H3",QZFMCYUBPSLOBP-UHFFFAOYSA-N,C23H29FN2O,368.2264,DTXSID60341966,DTXSID60341966,Compound_4878,Spectra_4878
4879,NULL,CAS_RN: NULL,β-Hydroxythiofentanyl,CCC(=O)N(C1CCN(CC1)CC(C2=CC=CS2)O)C3=CC=CC=C3,"InChI=1S/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3",GLAAETOTOUGGSB-UHFFFAOYSA-N,C20H26N2O2S,358.1715,-,-,Compound_4879,Spectra_4879
4880,93101021,CAS_RN: 93101-02-1,W-18,C1CCN(CCc2ccc(cc2)N(=O)=O)/C(=N/S(=O)(=O)c2ccc(cc2)Cl)/C1,"InChI=1S/C19H20ClN3O4S/c20-16-6-10-18(11-7-16)28(26,27)21-19-3-1-2-13-22(19)14-12-15-4-8-17(9-5-15)23(24)25/h4-11H,1-3,12-14H2/b21-19+",BKRSVROQVRTSND-XUTLUUPISA-N,C19H20ClN3O4S,421.0863,-,-,Compound_4880,Spectra_4880
4881,NULL,CAS_RN: NULL,Valeryl fentanyl,CCCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C24H32N2O/c1-2-3-14-24(27)26(22-12-8-5-9-13-22)23-16-19-25(20-17-23)18-15-21-10-6-4-7-11-21/h4-13,23H,2-3,14-20H2,1H3",VCCPXHWAJYWQMR-UHFFFAOYSA-N,C24H32N2O,364.2515,-,-,Compound_4881,Spectra_4881
4882,NULL,CAS_RN: NULL,Sufentanil,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC,"InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3",GGCSSNBKKAUURC-UHFFFAOYSA-N,C22H30N2O2S,386.2028,-,-,Compound_4882,Spectra_4882
4883,93100993,CAS_RN: 93100-99-3,W-15,C1CCN(C(=NS(=O)(=O)C2=CC=C(C=C2)Cl)C1)CCC3=CC=CC=C3,"InChI=1S/C19H21ClN2O2S/c20-17-9-11-18(12-10-17)25(23,24)21-19-8-4-5-14-22(19)15-13-16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8,13-15H2/b21-19-",VJHXSSVOCOBVMI-VZCXRCSSSA-N,C19H21ClN2O2S,376.1012,-,-,Compound_4883,Spectra_4883
4884,7361617,CAS_RN: 7361-61-7,Xylazine,CC1=C(C(=CC=C1)C)NC2=NCCCS2,"InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)",BPICBUSOMSTKRF-UHFFFAOYSA-N,C12H16N2S,220.1034,-,-,Compound_4884,Spectra_4884
4885,NULL,CAS_RN: NULL,3-O-Acetyltylosin,CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)OC(=O)C)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC,"InChI=1S/C48H79NO18/c1-14-34-32(23-60-47-44(59-13)43(58-12)39(54)27(5)62-47)19-24(2)15-16-33(52)25(3)20-31(17-18-50)41(26(4)35(64-30(8)51)21-36(53)65-34)67-46-40(55)38(49(10)11)42(28(6)63-46)66-37-22-48(9,57)45(56)29(7)61-37/h15-16,18-19,25-29,31-32,34-35,37-47,54-57H,14,17,20-23H2,1-13H3/b16-15+,24-19+",SXJMWODQOMKONK-LQTDYXTMSA-N,C48H79NO18,957.5297,-,-,Compound_4885,Spectra_4885
4886,NULL,CAS_RN: NULL,Victoria Pure Blue BO,CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C4=CC=CC=C14,"InChI=1S/C33H39N3/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5/h11-24H,6-10H2,1-5H3/p+1",ALMMLSQBERCMRB-UHFFFAOYSA-O,C33H39N3,477.3144,-,-,Compound_4886,Spectra_4886
4887,NULL,CAS_RN: NULL,4-Epitetracycline,C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15+,21+,22-/m0/s1",OFVLGDICTFRJMM-PMXORCKASA-N,C22H24N2O8,444.1533,-,-,Compound_4887,Spectra_4887
4888,NULL,CAS_RN: NULL,Tylvalosin,CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)OC(=O)C)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC,"InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/b18-17+,28-22+/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1",KCJJINQANFZSAM-HZDSEHBESA-N,C53H87NO19,1041.5872,DTXSID30384643,DTXSID30384643,Compound_4888,Spectra_4888
4889,60254957,CAS_RN: 60254-95-7,5-Hydroxymebendazole,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(C3=CC=CC=C3)O,"InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21)",IIQKUGXEGMZCLE-UHFFFAOYSA-N,C16H15N3O3,297.1113,-,-,Compound_4889,Spectra_4889
4890,NULL,CAS_RN: NULL,Tulathromycin,CCCNCC1(C(OC(CC1(C)OC)OC2C(C(C(CC(CNC(C(C(C(OC(=O)C2C)CC)(C)O)O)C)C)(C)O)OC3C(C(CC(O3)C)N(C)C)O)C)C)O,"InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)55-33-25(5)35(56-37-32(45)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)34(46)40(11,49)30(16-2)54-36(47)26(33)6/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,35-,37+,38-,39-,40-,41+/m1/s1",GUARTUJKFNAVIK-QPTWMBCESA-N,C41H79N3O12,805.5664,-,-,Compound_4890,Spectra_4890
4891,80983342,CAS_RN: 80983-34-2,Albendazole-2-aminosulfone,CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)N,"InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13)",WTPBIYSMFKUQKY-UHFFFAOYSA-N,C10H13N3O2S,239.0728,-,-,Compound_4891,Spectra_4891
4892,729997,CAS_RN: 729-99-7,Sulfamoxole,CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C,"InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)",CYFLXLSBHQBMFT-UHFFFAOYSA-N,C11H13N3O3S,267.0678,-,-,Compound_4892,Spectra_4892
4893,NULL,CAS_RN: NULL,Brilliant green,CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3,"InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1",HXCILVUBKWANLN-UHFFFAOYSA-N,C27H33N2,385.2644,-,-,Compound_4893,Spectra_4893
4894,302227,CAS_RN: 302-22-7,Chlormadinone acetate,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C,"InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1",QMBJSIBWORFWQT-DFXBJWIESA-N,C23H29ClO4,404.1754,-,-,Compound_4894,Spectra_4894
4895,2971906,CAS_RN: 2971-90-6,Clopidol,CC1=C(C(=O)C(=C(N1)C)Cl)Cl,"InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)",ZDPIZLCVJAAHHR-UHFFFAOYSA-N,C7H7Cl2NO,190.9905,-,-,Compound_4895,Spectra_4895
4896,NULL,CAS_RN: NULL,Derquantel,CC1(C=COC2=C(O1)C=CC3=C2NCC34CC56CN7CCC(C7(CC5C4(C)C)C(=O)N6C)(C)O)C,"InChI=1S/C28H37N3O4/c1-23(2)10-12-34-21-18(35-23)8-7-17-20(21)29-15-26(17)14-27-16-31-11-9-25(5,33)28(31,22(32)30(27)6)13-19(27)24(26,3)4/h7-8,10,12,19,29,33H,9,11,13-16H2,1-6H3/t19-,25+,26-,27+,28-/m0/s1",DYVLXWPZFQQUIU-WGNDVSEMSA-N,C28H37N3O4,479.2784,-,-,Compound_4896,Spectra_4896
4897,112636836,CAS_RN: 112636-83-6,Dicyclanil,C1CC1NC2=NC(=C(C(=N2)N)C#N)N,"InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14)",PKTIFYGCWCQRSX-UHFFFAOYSA-N,C8H10N6,190.0967,-,-,Compound_4897,Spectra_4897
4898,NULL,CAS_RN: NULL,Halofuginone,C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O,"InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1",LVASCWIMLIKXLA-CABCVRRESA-N,C16H17BrClN3O3,413.0142,-,-,Compound_4898,Spectra_4898
4899,35367385,CAS_RN: 35367-38-5,Diflubenzuron,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F,"InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)",QQQYTWIFVNKMRW-UHFFFAOYSA-N,C14H9ClF2N2O2,310.0321,-,-,Compound_4899,Spectra_4899
4900,936050,CAS_RN: 936-05-0,HMMNI,Cn1c(CO)ncc1N(=O)=O,"InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3",JSAQDPJIVQMBAY-UHFFFAOYSA-N,C5H7N3O3,157.0487,DTXSID30347410,DTXSID30347410,Compound_4900,Spectra_4900
4901,NULL,CAS_RN: NULL,Ethyl violet,CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=C(C=C3)N(CC)CC,"InChI=1S/C31H42N3/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6/h13-24H,7-12H2,1-6H3/q+1",VYYRJGKHDDYUGK-UHFFFAOYSA-N,C31H42N3,456.3379,-,-,Compound_4901,Spectra_4901
4902,54029208,CAS_RN: 54029-20-8,Fenbendazole sulfone,COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3,"InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)",UAFDGCOOJPIAHN-UHFFFAOYSA-N,C15H13N3O4S,331.0627,-,-,Compound_4902,Spectra_4902
4903,603485,CAS_RN: 603-48-5,Leucocrystal violet,CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C,"InChI=1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3",OAZWDJGLIYNYMU-UHFFFAOYSA-N,C25H31N3,373.2518,-,-,Compound_4903,Spectra_4903
4904,20559551,CAS_RN: 20559-55-1,Oxibendazole,CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,"InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",RAOCRURYZCVHMG-UHFFFAOYSA-N,C12H15N3O3,249.1113,-,-,Compound_4904,Spectra_4904
4905,NULL,CAS_RN: NULL,Valnemulin,CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C,"InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1",LLYYNOVSVPBRGV-MVNKZKPCSA-N,C31H52N2O5S,564.3597,DTXSID60415272,DTXSID60415272,Compound_4905,Spectra_4905
4906,83121180,CAS_RN: 83121-18-0,Teflubenzuron,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,"InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)",CJDWRQLODFKPEL-UHFFFAOYSA-N,C14H6Cl2F4N2O2,379.9742,DTXSID50561075,DTXSID50561075,Compound_4906,Spectra_4906
4907,82050133,CAS_RN: 82050-13-3,2-Aminoflubendazole,C1=CC(=CC=C1C(=O)C2=CC3=C(C=C2)N=C(N3)N)F,"InChI=1S/C14H10FN3O/c15-10-4-1-8(2-5-10)13(19)9-3-6-11-12(7-9)18-14(16)17-11/h1-7H,(H3,16,17,18)",WINHLTQNRABBSW-UHFFFAOYSA-N,C14H10FN3O,255.0808,-,-,Compound_4907,Spectra_4907
4908,53716497,CAS_RN: 53716-49-7,Carprofen,CC(C1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)O,"InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)",PUXBGTOOZJQSKH-UHFFFAOYSA-N,C15H12ClNO2,273.0557,-,-,Compound_4908,Spectra_4908
4909,57808658,CAS_RN: 57808-65-8,Closantel,CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,"InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)",JMPFSEBWVLAJKM-UHFFFAOYSA-N,C22H14Cl2I2N2O2,661.8522,-,-,Compound_4909,Spectra_4909
4910,1554485447,CAS_RN: 1554485-44-7,"(+/-)-CP 47,497-C7-Hydroxy metabolite",CC(C)(CCCCCCO)C1=CC(=C(C=C1)C2CCCC(C2)O)O,"InChI=1S/C21H34O3/c1-21(2,12-5-3-4-6-13-22)17-10-11-19(20(24)15-17)16-8-7-9-18(23)14-16/h10-11,15-16,18,22-24H,3-9,12-14H2,1-2H3/t16-,18+/m0/s1",OVDBRQAUSFGKDW-FUHWJXTLSA-N,C21H34O3,334.2508,DTXSID40166972,DTXSID40166972,Compound_4910,Spectra_4910
4911,587906,CAS_RN: 587-90-6,Dinitrocarbanilide,c1cc(ccc1NC(=O)Nc1ccc(cc1)N(=O)=O)N(=O)=O,"InChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)",JEZZOKXIXNSKQD-UHFFFAOYSA-N,C13H10N4O5,302.0651,-,-,Compound_4911,Spectra_4911
4912,58306302,CAS_RN: 58306-30-2,Febantel,COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,"InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)",HMCCXLBXIJMERM-UHFFFAOYSA-N,C20H22N4O6S,446.1260,-,-,Compound_4912,Spectra_4912
4913,70434923,CAS_RN: 70434-92-3,"(+/-)-CP 47,497-C8-Homolog",CCCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O,"InChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3/t17-,19+/m0/s1",HNMJDLVMIUDJNH-PKOBYXMFSA-N,C22H36O2,332.2715,-,-,Compound_4913,Spectra_4913
4914,145435729,CAS_RN: 145435-72-9,Gamithromycin,CCCN1CC(C(C(C(OC(=O)C(C(C(C(C(CC1C)(C)O)OC2C(C(CC(O2)C)N(C)C)O)C)OC3CC(C(C(O3)C)O)(C)OC)C)CC)(C)O)O)C,"InChI=1S/C40H76N2O12/c1-15-17-42-21-22(3)33(44)40(11,48)29(16-2)52-36(46)26(7)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)35(38(9,47)19-23(42)4)54-37-31(43)28(41(12)13)18-24(5)50-37/h22-35,37,43-45,47-48H,15-21H2,1-14H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,37-,38+,39+,40+/m0/s1",VWAMTBXLZPEDQO-UZSBJOJWSA-N,C40H76N2O12,776.5398,DTXSID90209964,DTXSID90209964,Compound_4914,Spectra_4914
4915,52329609,CAS_RN: 52329-60-9,Mebendazole amine,C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)N,"InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)",GPMHHSJZGVOEFS-UHFFFAOYSA-N,C14H11N3O,237.0902,-,-,Compound_4915,Spectra_4915
4916,1320363470,CAS_RN: 1320363-47-0,(+/-)-JWH 018 N-(4-hydroxypentyl) metabolite,CC(CCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)O,"InChI=1S/C24H23NO2/c1-17(26)8-7-15-25-16-22(20-12-4-5-14-23(20)25)24(27)21-13-6-10-18-9-2-3-11-19(18)21/h2-6,9-14,16-17,26H,7-8,15H2,1H3",LLFBQQHYZJTRAS-UHFFFAOYSA-N,C24H23NO2,357.1729,-,-,Compound_4916,Spectra_4916
4917,1689890,CAS_RN: 1689-89-0,Nitroxynil,c1c(cc(c(c1I)O)N(=O)=O)C#N,"InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H",SGKGVABHDAQAJO-UHFFFAOYSA-N,C7H3IN2O3,289.9188,-,-,Compound_4917,Spectra_4917
4918,2277921,CAS_RN: 2277-92-1,Oxyclozanide,C1=C(C=C(C(=C1Cl)O)NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl,"InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)",JYWIYHUXVMAGLG-UHFFFAOYSA-N,C13H6Cl5NO3,398.8790,-,-,Compound_4918,Spectra_4918
4919,1320363481,CAS_RN: 1320363-48-1,(+/-)-JWH 073 N-(3-hydroxybutyl) metabolite,CC(CCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)O,"InChI=1S/C23H21NO2/c1-16(25)13-14-24-15-21(19-10-4-5-12-22(19)24)23(26)20-11-6-8-17-7-2-3-9-18(17)20/h2-12,15-16,25H,13-14H2,1H3",YPRJGJFJMZOUSH-UHFFFAOYSA-N,C23H21NO2,343.1572,-,-,Compound_4919,Spectra_4919
4920,NULL,CAS_RN: NULL,25B-NBOMe,COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Br)OC,"InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3",SUXGNJVVBGJEFB-UHFFFAOYSA-N,C18H22BrNO3,379.0783,DTXSID6023604,DTXSID6023604,Compound_4920,Spectra_4920
4921,NULL,CAS_RN: NULL,25C-NBOMe,COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Cl)OC,"InChI=1S/C18H22ClNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3",FJFPOGCVVLUYAQ-UHFFFAOYSA-N,C18H22ClNO3,335.1288,DTXSID20855776,DTXSID20855776,Compound_4921,Spectra_4921
4922,NULL,CAS_RN: NULL,25D-NBOMe,CC1=CC(=C(C=C1OC)CCNCC2=CC=CC=C2OC)OC,"InChI=1S/C19H25NO3/c1-14-11-19(23-4)15(12-18(14)22-3)9-10-20-13-16-7-5-6-8-17(16)21-2/h5-8,11-12,20H,9-10,13H2,1-4H3",UTVHBNXCFSATDB-UHFFFAOYSA-N,C19H25NO3,315.1834,DTXSID3040643,DTXSID3040643,Compound_4922,Spectra_4922
4923,NULL,CAS_RN: NULL,25E-NBOMe,CCC1=CC(=C(C=C1OC)CCNCC2=CC=CC=C2OC)OC,"InChI=1S/C20H27NO3/c1-5-15-12-20(24-4)16(13-19(15)23-3)10-11-21-14-17-8-6-7-9-18(17)22-2/h6-9,12-13,21H,5,10-11,14H2,1-4H3",PXDVGFGXPVCNAB-UHFFFAOYSA-N,C20H27NO3,329.1991,-,-,Compound_4923,Spectra_4923
4924,NULL,CAS_RN: NULL,25H-NBOMe,COC1=CC(=C(C=C1)OC)CCNCC2=CC=CC=C2OC,"InChI=1S/C18H23NO3/c1-20-16-8-9-18(22-3)14(12-16)10-11-19-13-15-6-4-5-7-17(15)21-2/h4-9,12,19H,10-11,13H2,1-3H3",RMLXCDMTGWSEOU-UHFFFAOYSA-N,C18H23NO3,301.1678,DTXSID1047996,DTXSID1047996,Compound_4924,Spectra_4924
4925,1364933549,CAS_RN: 1364933-54-9,XLR-11,CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCF)C,"InChI=1S/C21H28FNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3",PXLDPUUMIHVLEC-UHFFFAOYSA-N,C21H28FNO,329.2155,DTXSID40873795,DTXSID40873795,Compound_4925,Spectra_4925
4926,NULL,CAS_RN: NULL,3-Fluoromethcathinone,CC(C(=O)C1=CC(=CC=C1)F)NC,"InChI=1S/C10H12FNO/c1-7(12-2)10(13)8-4-3-5-9(11)6-8/h3-7,12H,1-2H3",PQIBROLLUQSNQI-UHFFFAOYSA-N,C10H12FNO,181.0903,-,-,Compound_4926,Spectra_4926
4927,86672584,CAS_RN: 86672-58-4,URB754,CC1=CC=C(C=C1)NC2=NC3=C(C=C(C=C3)C)C(=O)O2,"InChI=1S/C16H14N2O2/c1-10-3-6-12(7-4-10)17-16-18-14-8-5-11(2)9-13(14)15(19)20-16/h3-9H,1-2H3,(H,17,18)",GFWNGVKCDGYFKG-UHFFFAOYSA-N,C16H14N2O2,266.1055,-,-,Compound_4927,Spectra_4927
4928,NULL,CAS_RN: NULL,4-Fluoromethcathinone ephedrine metabolite,CC(C(C1=CC=C(C=C1)F)O)NC,"InChI=1S/C10H14FNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,10,12-13H,1-2H3",SPEQHEOLWDGWML-UHFFFAOYSA-N,C10H14FNO,183.1059,DTXSID60274184,DTXSID60274184,Compound_4928,Spectra_4928
4929,1307803424,CAS_RN: 1307803-42-4,JWH 018 4-hydroxyindole metabolite,CCCCCn1cc(c2c1cccc2O)C(=O)c1cccc2ccccc12,"InChI=1S/C24H23NO2/c1-2-3-6-15-25-16-20(23-21(25)13-8-14-22(23)26)24(27)19-12-7-10-17-9-4-5-11-18(17)19/h4-5,7-14,16,26H,2-3,6,15H2,1H3",DFIOKCGWOUDFRF-UHFFFAOYSA-N,C24H23NO2,357.1729,DTXSID80230823,DTXSID80230823,Compound_4929,Spectra_4929
4930,1451369337,CAS_RN: 1451369-33-7,UR-144 5-pentanoic acid metabolite,CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCC(=O)O)C,"InChI=1S/C21H27NO3/c1-20(2)19(21(20,3)4)18(25)15-13-22(12-8-7-11-17(23)24)16-10-6-5-9-14(15)16/h5-6,9-10,13,19H,7-8,11-12H2,1-4H3,(H,23,24)",UUTHIAPDCFFQKQ-UHFFFAOYSA-N,C21H27NO3,341.1991,DTXSID5023617,DTXSID5023617,Compound_4930,Spectra_4930
4931,NULL,CAS_RN: NULL,4-Methylethcathinone,CCNC(C)C(=O)C1=CC=C(C=C1)C,"InChI=1S/C12H17NO/c1-4-13-10(3)12(14)11-7-5-9(2)6-8-11/h5-8,10,13H,4H2,1-3H3",ZOXZWYWOECCBSH-UHFFFAOYSA-N,C12H17NO,191.1310,DTXSID40171223,DTXSID40171223,Compound_4931,Spectra_4931
4932,727421730,CAS_RN: 727421-73-0,1-Pentyl-1H-indole-3-carboxylic acid,CCCCCN1C=C(C2=CC=CC=C21)C(=O)O,"InChI=1S/C14H17NO2/c1-2-3-6-9-15-10-12(14(16)17)11-7-4-5-8-13(11)15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,17)",HAPJUNILBCTRIJ-UHFFFAOYSA-N,C14H17NO2,231.1259,DTXSID6020274,DTXSID6020274,Compound_4932,Spectra_4932
4933,1427325323,CAS_RN: 1427325-32-3,JWH 018 2-hydroxyindole metabolite,CCCCCn1c2ccccc2c(c1O)C(=O)c3cccc4c3cccc4,"InChI=1S/C24H23NO2/c1-2-3-8-16-25-21-15-7-6-13-20(21)22(24(25)27)23(26)19-14-9-11-17-10-4-5-12-18(17)19/h4-7,9-15,27H,2-3,8,16H2,1H3",LSYJCVSGIQLLKF-UHFFFAOYSA-N,C24H23NO2,357.1729,DTXSID8041793,DTXSID8041793,Compound_4933,Spectra_4933
4934,1432794983,CAS_RN: 1432794-98-3,1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid,C1=CC=C2C(=C1)C(=CN2CCCCCF)C(=O)O,"InChI=1S/C14H16FNO2/c15-8-4-1-5-9-16-10-12(14(17)18)11-6-2-3-7-13(11)16/h2-3,6-7,10H,1,4-5,8-9H2,(H,17,18)",DYLIZXRQZRUDLA-UHFFFAOYSA-N,C14H16FNO2,249.1165,-,-,Compound_4934,Spectra_4934
4935,132539061,CAS_RN: 132539-06-1,Olanzapine,CN(CC1)CCN1C2=NC3=CC=CC=C3NC4=C2C=C(C)S4 ,"InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3",KVWDHTXUZHCGIO-UHFFFAOYSA-N,C17H20N4S,312.1409,DTXSID5041013,DTXSID5041013,Compound_4935,Spectra_4935
4936,1307803435,CAS_RN: 1307803-43-5,JWH 018 5-hydroxyindole metabolite,CCCCCN1C=C(C2=C1C=CC(=C2)O)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C24H23NO2/c1-2-3-6-14-25-16-22(21-15-18(26)12-13-23(21)25)24(27)20-11-7-9-17-8-4-5-10-19(17)20/h4-5,7-13,15-16,26H,2-3,6,14H2,1H3",GMOJICNPAPPCSR-UHFFFAOYSA-N,C24H23NO2,357.1729,-,-,Compound_4936,Spectra_4936
4937,1307803446,CAS_RN: 1307803-44-6,JWH 018 6-hydroxyindole metabolite,CCCCCN1C=C(C2=C1C=C(C=C2)O)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C24H23NO2/c1-2-3-6-14-25-16-22(20-13-12-18(26)15-23(20)25)24(27)21-11-7-9-17-8-4-5-10-19(17)21/h4-5,7-13,15-16,26H,2-3,6,14H2,1H3",OTRCAWIVHSQWPC-UHFFFAOYSA-N,C24H23NO2,357.1729,DTXSID1024049,DTXSID1024049,Compound_4937,Spectra_4937
4938,1307803457,CAS_RN: 1307803-45-7,JWH 018 7-hydroxyindole metabolite,CCCCCN1C=C(C2=C1C(=CC=C2)O)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C24H23NO2/c1-2-3-6-15-25-16-21(19-12-8-14-22(26)23(19)25)24(27)20-13-7-10-17-9-4-5-11-18(17)20/h4-5,7-14,16,26H,2-3,6,15H2,1H3",OHAPOWHHSCCXIL-UHFFFAOYSA-N,C24H23NO2,357.1729,-,-,Compound_4938,Spectra_4938
4939,NULL,CAS_RN: NULL,4'-Methyl-α-pyrrolidinopropiophenone,CC1=CC=C(C=C1)C(=O)C(C)N2CCCC2,"InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3",APSJUNFBAXIXLK-UHFFFAOYSA-N,C14H19NO,217.1467,DTXSID70859724,DTXSID70859724,Compound_4939,Spectra_4939
4940,NULL,CAS_RN: NULL,2-Ethylamino-1-phenylpropanol,CCNC(C)C(C1=CC=CC=C1)O,"InChI=1S/C11H17NO/c1-3-12-9(2)11(13)10-7-5-4-6-8-10/h4-9,11-13H,3H2,1-2H3",BLJJUBZZYWYZNR-UHFFFAOYSA-N,C11H17NO,179.1310,-,-,Compound_4940,Spectra_4940
4941,335161212,CAS_RN: 335161-21-2,JWH 018 N-(5-hydroxypentyl) metabolite,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCCO,"InChI=1S/C24H23NO2/c26-16-7-1-6-15-25-17-22(20-12-4-5-14-23(20)25)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17,26H,1,6-7,15-16H2",UGHBAICDASCCIQ-UHFFFAOYSA-N,C24H23NO2,357.1729,DTXSID3060530,DTXSID3060530,Compound_4941,Spectra_4941
4942,NULL,CAS_RN: NULL,Ethcathinone,CCNC(C)C(=O)C1=CC=CC=C1,"InChI=1S/C11H15NO/c1-3-12-9(2)11(13)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3",LYMHIBZGTAPASQ-UHFFFAOYSA-N,C11H15NO,177.1154,DTXSID5045625,DTXSID5045625,Compound_4942,Spectra_4942
4943,1307803468,CAS_RN: 1307803-46-8,JWH 073 4-hydroxyindole metabolite,CCCCN1C=C(C2=C1C=CC=C2O)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C23H21NO2/c1-2-3-14-24-15-19(22-20(24)12-7-13-21(22)25)23(26)18-11-6-9-16-8-4-5-10-17(16)18/h4-13,15,25H,2-3,14H2,1H3",DKIVMJXJKHHIRO-UHFFFAOYSA-N,C23H21NO2,343.1572,DTXSID2046751,DTXSID2046751,Compound_4943,Spectra_4943
4944,1185282012,CAS_RN: 1185282-01-2,AB-FUBINACA,CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,"InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1",AKOOIMKXADOPDA-KRWDZBQOSA-N,C20H21FN4O2,368.1649,DTXSID6042440,DTXSID6042440,Compound_4944,Spectra_4944
4945,1307803479,CAS_RN: 1307803-47-9,JWH 073 5-hydroxyindole metabolite,CCCCN1C=C(C2=C1C=CC(=C2)O)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C23H21NO2/c1-2-3-13-24-15-21(20-14-17(25)11-12-22(20)24)23(26)19-10-6-8-16-7-4-5-9-18(16)19/h4-12,14-15,25H,2-3,13H2,1H3",JZGAGMUTAYXMMJ-UHFFFAOYSA-N,C23H21NO2,343.1572,DTXSID00724234,DTXSID00724234,Compound_4945,Spectra_4945
4946,1537889090,CAS_RN: 1537889-09-0,MAM2201 N-pentanoic acid metabolite,CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCC(=O)O,"InChI=1S/C25H23NO3/c1-17-13-14-21(19-9-3-2-8-18(17)19)25(29)22-16-26(15-7-6-12-24(27)28)23-11-5-4-10-20(22)23/h2-5,8-11,13-14,16H,6-7,12,15H2,1H3,(H,27,28)",CXHVTSVFMMQERU-UHFFFAOYSA-N,C25H23NO3,385.1678,DTXSID1045871,DTXSID1045871,Compound_4946,Spectra_4946
4947,1879029932,CAS_RN: 1879029-93-2,AB-PINACA pentanoic acid metabolite,CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCC(=O)O,"InChI=1S/C18H24N4O4/c1-11(2)15(17(19)25)20-18(26)16-12-7-3-4-8-13(12)22(21-16)10-6-5-9-14(23)24/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3,(H2,19,25)(H,20,26)(H,23,24)",QNEBIXFSJOHXCK-UHFFFAOYSA-N,C18H24N4O4,360.1798,DTXSID6040662,DTXSID6040662,Compound_4947,Spectra_4947
4948,1307803480,CAS_RN: 1307803-48-0,JWH 073 6-hydroxyindole metabolite,CCCCN1C=C(C2=C1C=C(C=C2)O)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C23H21NO2/c1-2-3-13-24-15-21(19-12-11-17(25)14-22(19)24)23(26)20-10-6-8-16-7-4-5-9-18(16)20/h4-12,14-15,25H,2-3,13H2,1H3",MDXHTLBJLOYLRK-UHFFFAOYSA-N,C23H21NO2,343.1572,-,-,Compound_4948,Spectra_4948
4949,1254475870,CAS_RN: 1254475-87-0,JWH 018 N-pentanoic acid metabolite,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCC(=O)O,"InChI=1S/C24H21NO3/c26-23(27)14-5-6-15-25-16-21(19-11-3-4-13-22(19)25)24(28)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16H,5-6,14-15H2,(H,26,27)",BYIVGHIYNFQIJX-UHFFFAOYSA-N,C24H21NO3,371.1521,DTXSID0043761,DTXSID0043761,Compound_4949,Spectra_4949
4950,1307803491,CAS_RN: 1307803-49-1,JWH 073 7-hydroxyindole metabolite,CCCCN1C=C(C2=C1C(=CC=C2)O)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C23H21NO2/c1-2-3-14-24-15-20(18-11-7-13-21(25)22(18)24)23(26)19-12-6-9-16-8-4-5-10-17(16)19/h4-13,15,25H,2-3,14H2,1H3",RERSSQCTZKUWMM-UHFFFAOYSA-N,C23H21NO2,343.1572,DTXSID6046898,DTXSID6046898,Compound_4950,Spectra_4950
4951,NULL,CAS_RN: NULL,ADBICA N-pentanoic acid metabolite,CC(C)(C)C(C(=O)N)NC(=O)C1=CN(C2=CC=CC=C21)CCCCC(=O)O,"InChI=1S/C20H27N3O4/c1-20(2,3)17(18(21)26)22-19(27)14-12-23(11-7-6-10-16(24)25)15-9-5-4-8-13(14)15/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3,(H2,21,26)(H,22,27)(H,24,25)",YFFKBKQHLMKTJY-UHFFFAOYSA-N,C20H27N3O4,373.2002,-,-,Compound_4951,Spectra_4951
4952,335161143,CAS_RN: 335161-14-3,JWH 073 N-(4-hydroxybutyl) metabolite,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCO,"InChI=1S/C23H21NO2/c25-15-6-5-14-24-16-21(19-11-3-4-13-22(19)24)23(26)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16,25H,5-6,14-15H2",FIBVDFAPDNJBNI-UHFFFAOYSA-N,C23H21NO2,343.1572,-,-,Compound_4952,Spectra_4952
4953,NULL,CAS_RN: NULL,ADB-PINACA pentanoic acid metabolite,CC(C)(C)C(C(=O)N)NC(=O)c1c2ccccc2n(n1)CCCCC(=O)O,"InChI=1S/C19H26N4O4/c1-19(2,3)16(17(20)26)21-18(27)15-12-8-4-5-9-13(12)23(22-15)11-7-6-10-14(24)25/h4-5,8-9,16H,6-7,10-11H2,1-3H3,(H2,20,26)(H,21,27)(H,24,25)",IVHZMDPVHMCCKJ-UHFFFAOYSA-N,C19H26N4O4,374.1954,DTXSID70200353,DTXSID70200353,Compound_4953,Spectra_4953
4954,1630022944,CAS_RN: 1630022-94-4,AKB48 N-pentanoic acid metabolite,O=C(NC12C[C@H]3C[C@H](C[C@@H](C2)C3)C1)C4=NN(CCCCC(O)=O)C5=C4C=CC=C5 ,"InChI=1S/C23H29N3O3/c27-20(28)7-3-4-8-26-19-6-2-1-5-18(19)21(25-26)22(29)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-2,5-6,15-17H,3-4,7-14H2,(H,24,29)(H,27,28)",CMCIJYXHEYJYQU-UHFFFAOYSA-N,C23H29N3O3,395.2209,-,-,Compound_4954,Spectra_4954
4955,NULL,CAS_RN: NULL,Ivermectin B1a,CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",AZSNMRSAGSSBNP-XPNPUAGNSA-N,C48H74O14,874.5079,DTXSID9075117,DTXSID9075117,Compound_4955,Spectra_4955
4956,NULL,CAS_RN: NULL,α-Pyrrolidinovalerophenone,CCCC(C(=O)C1=CC=CC=C1)N2CCCC2,"InChI=1S/C15H21NO/c1-2-8-14(16-11-6-7-12-16)15(17)13-9-4-3-5-10-13/h3-5,9-10,14H,2,6-8,11-12H2,1H3",YDIIDRWHPFMLGR-UHFFFAOYSA-N,C15H21NO,231.1623,DTXSID50177312,DTXSID50177312,Compound_4956,Spectra_4956
4957,858515716,CAS_RN: 858515-71-6,BB-22 3-Carboxyindole metabolite,C1CCC(CC1)CN2C=C(C3=CC=CC=C32)C(=O)O,"InChI=1S/C16H19NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,18,19)",DKZXRWRMQWNXFR-UHFFFAOYSA-N,C16H19NO2,257.1416,-,-,Compound_4957,Spectra_4957
4958,134308148,CAS_RN: 134308-14-8,"(+)-CP 47,497",CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O,"InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3",ZWWRREXSUJTKNN-UHFFFAOYSA-N,C21H34O2,318.2559,-,-,Compound_4958,Spectra_4958
4959,1554485481,CAS_RN: 1554485-48-1,"CP 47,497-C8-Homolog C-8-hydroxy metabolite",CC(C)(CCCCCCCO)C1=CC(=C(C=C1)C2CCCC(C2)O)O,"InChI=1S/C22H36O3/c1-22(2,13-6-4-3-5-7-14-23)18-11-12-20(21(25)16-18)17-9-8-10-19(24)15-17/h11-12,16-17,19,23-25H,3-10,13-15H2,1-2H3/t17-,19+/m0/s1",CGEUPVXPOYJOQH-PKOBYXMFSA-N,C22H36O3,348.2664,DTXSID10676790,DTXSID10676790,Compound_4959,Spectra_4959
4960,112830952,CAS_RN: 112830-95-2,HU-210,CCCCCCC(C)(C)C1=CC2=C(C3CC(=CCC3C(O2)(C)C)CO)C(=C1)O,"InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1",SSQJFGMEZBFMNV-WOJBJXKFSA-N,C25H38O3,386.2821,-,-,Compound_4960,Spectra_4960
4961,155471082,CAS_RN: 155471-08-2,JWH-015,CCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)C,"InChI=1S/C23H21NO/c1-3-15-24-16(2)22(20-12-6-7-14-21(20)24)23(25)19-13-8-10-17-9-4-5-11-18(17)19/h4-14H,3,15H2,1-2H3",LJSBBBWQTLXQEN-UHFFFAOYSA-N,C23H21NO,327.1623,-,-,Compound_4961,Spectra_4961
4962,1427325732,CAS_RN: 1427325-73-2,JWH 200 4-OH indole,C1COCCN1CCN2C=C(C3=C2C=CC=C3O)C(=O)C4=CC=CC5=CC=CC=C54,"InChI=1S/C25H24N2O3/c28-23-10-4-9-22-24(23)21(17-27(22)12-11-26-13-15-30-16-14-26)25(29)20-8-3-6-18-5-1-2-7-19(18)20/h1-10,17,28H,11-16H2",BZFDQRQHYLPNHW-UHFFFAOYSA-N,C25H24N2O3,400.1787,-,-,Compound_4962,Spectra_4962
4963,1427325765,CAS_RN: 1427325-76-5,JWH 200 6-OH indole metabolite,C1COCCN1CCN2C=C(C3=C2C=C(C=C3)O)C(=O)C4=CC=CC5=CC=CC=C54,"InChI=1S/C25H24N2O3/c28-19-8-9-21-23(25(29)22-7-3-5-18-4-1-2-6-20(18)22)17-27(24(21)16-19)11-10-26-12-14-30-15-13-26/h1-9,16-17,28H,10-15H2",PRMFDACRPWNMJK-UHFFFAOYSA-N,C25H24N2O3,400.1787,DTXSID00159825,DTXSID00159825,Compound_4963,Spectra_4963
4964,60560,CAS_RN: 60-56-0,Methimazole,CN1C=CNC1=S,"InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)",PMRYVIKBURPHAH-UHFFFAOYSA-N,C4H6N2S,114.0252,-,-,Compound_4964,Spectra_4964
4965,864445432,CAS_RN: 864445-43-2,JWH-250,CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3OC,"InChI=1S/C22H25NO2/c1-3-4-9-14-23-16-19(18-11-6-7-12-20(18)23)21(24)15-17-10-5-8-13-22(17)25-2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3",FFLSJIQJQKDDCM-UHFFFAOYSA-N,C22H25NO2,335.1885,DTXSID10357239,DTXSID10357239,Compound_4965,Spectra_4965
4966,728881,CAS_RN: 728-88-1,Tolperisone,CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2,"InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3",FSKFPVLPFLJRQB-UHFFFAOYSA-N,C16H23NO,245.1780,-,-,Compound_4966,Spectra_4966
4967,111974697,CAS_RN: 111974-69-7,Quetiapine,C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42,"InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2",URKOMYMAXPYINW-UHFFFAOYSA-N,C21H25N3O2S,383.1667,-,-,Compound_4967,Spectra_4967
4968,51322759,CAS_RN: 51322-75-9,Tizanidine,C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl,"InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)",XFYDIVBRZNQMJC-UHFFFAOYSA-N,C9H8ClN5S,253.0189,-,-,Compound_4968,Spectra_4968
4969,122898673,CAS_RN: 122898-67-3,Itopride,CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC,"InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)",QQQIECGTIMUVDS-UHFFFAOYSA-N,C20H26N2O4,358.1893,-,-,Compound_4969,Spectra_4969
4970,89796996,CAS_RN: 89796-99-6,Aceclofenac,C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl,"InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)",MNIPYSSQXLZQLJ-UHFFFAOYSA-N,C16H13Cl2NO4,353.0222,-,-,Compound_4970,Spectra_4970
4971,21187984,CAS_RN: 21187-98-4,Gliclazide,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2,"InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)",BOVGTQGAOIONJV-UHFFFAOYSA-N,C15H21N3O3S,323.1304,-,-,Compound_4971,Spectra_4971
4972,NULL,CAS_RN: NULL,Rupatadine,CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2,"InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3",WUZYKBABMWJHDL-UHFFFAOYSA-N,C26H26ClN3,415.1815,-,-,Compound_4972,Spectra_4972
4973,6493056,CAS_RN: 6493-05-6,Pentoxifylline,CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C,"InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3",BYPFEZZEUUWMEJ-UHFFFAOYSA-N,C13H18N4O3,278.1379,DTXSID9023388,DTXSID9023388,Compound_4973,Spectra_4973
4974,87679376,CAS_RN: 87679-37-6,Trandolapril,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O,"InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1",VXFJYXUZANRPDJ-WTNASJBWSA-N,C24H34N2O5,430.2468,-,-,Compound_4974,Spectra_4974
4975,54187041,CAS_RN: 54187-04-1,Rilmenidine,C1CC1C(C2CC2)NC3=NCCO3,"InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)",CQXADFVORZEARL-UHFFFAOYSA-N,C10H16N2O,180.1263,-,-,Compound_4975,Spectra_4975
4976,73590586,CAS_RN: 73590-58-6,Omeprazole,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",SUBDBMMJDZJVOS-UHFFFAOYSA-N,C17H19N3O3S,345.1147,-,-,Compound_4976,Spectra_4976
4977,28860959,CAS_RN: 28860-95-9,Carbidopa,CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN,"InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1",TZFNLOMSOLWIDK-JTQLQIEISA-N,C10H14N2O4,226.0954,-,-,Compound_4977,Spectra_4977
4978,5638766,CAS_RN: 5638-76-6,Betahistine,CNCCC1=CC=CC=N1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",UUQMNUMQCIQDMZ-UHFFFAOYSA-N,C8H12N2,136.1000,-,-,Compound_4978,Spectra_4978
4979,56995201,CAS_RN: 56995-20-1,Flupirtine,CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N,"InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)",JUUFBMODXQKSTD-UHFFFAOYSA-N,C15H17FN4O2,304.1336,-,-,Compound_4979,Spectra_4979
4980,15362400,CAS_RN: 15362-40-0,"1-(2,6-Dichlorophenyl)-2-indolone",C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl,"InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2",JCICIFOYVSPMHG-UHFFFAOYSA-N,C14H9Cl2NO,277.0061,-,-,Compound_4980,Spectra_4980
4981,22121580,CAS_RN: 22121-58-0,"2-[(2,6-Dichlorophenyl)amino]benzaldehyde",C1=CC=C(C(=C1)C=O)NC2=C(C=CC=C2Cl)Cl,"InChI=1S/C13H9Cl2NO/c14-10-5-3-6-11(15)13(10)16-12-7-2-1-4-9(12)8-17/h1-8,16H",MILOIOYXRHLAAH-UHFFFAOYSA-N,C13H9Cl2NO,265.0061,-,-,Compound_4981,Spectra_4981
4982,54910893,CAS_RN: 54910-89-3,Fluoxetine,CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F,"InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3",RTHCYVBBDHJXIQ-UHFFFAOYSA-N,C17H18F3NO,309.1340,DTXSID70728845,DTXSID70728845,Compound_4982,Spectra_4982
4983,76497137,CAS_RN: 76497-13-7,Sultamicillin,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OCOC(=O)C4C(S(=O)(=O)C5N4C(=O)C5)(C)C)C,"InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1",OPYGFNJSCUDTBT-PMLPCWDUSA-N,C25H30N4O9S2,594.1454,-,-,Compound_4983,Spectra_4983
4984,75438572,CAS_RN: 75438-57-2,Moxonidine,CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC,"InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)",WPNJAUFVNXKLIM-UHFFFAOYSA-N,C9H12ClN5O,241.0730,-,-,Compound_4984,Spectra_4984
4985,536210,CAS_RN: 536-21-0,Norfenefrine,C1=CC(=CC(=C1)O)C(CN)O,"InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2",LRCXRAABFLIVAI-UHFFFAOYSA-N,C8H11NO2,153.0790,-,-,Compound_4985,Spectra_4985
4986,NULL,CAS_RN: NULL,Bisulepine,CN(C)CCC=C1C2=C(SCC3=CC=CC=C31)SC=C2,"InChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8-",ZLJLUTCIUOCIQM-NVNXTCNLSA-N,C17H19NS2,301.0959,-,-,Compound_4986,Spectra_4986
4987,158966928,CAS_RN: 158966-92-8,Montelukast,CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O,"InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1",UCHDWCPVSPXUMX-TZIWLTJVSA-N,C35H36ClNO3S,585.2104,-,-,Compound_4987,Spectra_4987
4988,NULL,CAS_RN: NULL,Mebeverine,CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC,"InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3",VYVKHNNGDFVQGA-UHFFFAOYSA-N,C25H35NO5,429.2515,-,-,Compound_4988,Spectra_4988
4989,120014064,CAS_RN: 120014-06-4,Donepezil,COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC,"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3",ADEBPBSSDYVVLD-UHFFFAOYSA-N,C24H29NO3,379.2147,-,-,Compound_4989,Spectra_4989
4990,106133204,CAS_RN: 106133-20-4,Tamsulosin,CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N,"InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1",DRHKJLXJIQTDTD-OAHLLOKOSA-N,C20H28N2O5S,408.1719,-,-,Compound_4990,Spectra_4990
4991,NULL,CAS_RN: NULL,Amiloride,C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N,"InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)",XSDQTOBWRPYKKA-UHFFFAOYSA-N,C6H8ClN7O,229.0479,-,-,Compound_4991,Spectra_4991
4992,2374030,CAS_RN: 2374-03-0,4-Amino-3-hydroxybenzoic acid,C1=CC(=C(C=C1C(=O)O)O)N,"InChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)",NFPYJDZQOKCYIE-UHFFFAOYSA-N,C7H7NO3,153.0426,-,-,Compound_4992,Spectra_4992
4993,75847733,CAS_RN: 75847-73-3,Enalapril,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O,"InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1",GBXSMTUPTTWBMN-XIRDDKMYSA-N,C20H28N2O5,376.1998,DTXSID8023181,DTXSID8023181,Compound_4993,Spectra_4993
4994,79350371,CAS_RN: 79350-37-1,Cefixime,C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O,"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1",OKBVVJOGVLARMR-QSWIMTSFSA-N,C16H15N5O7S2,453.0413,DTXSID70456954,DTXSID70456954,Compound_4994,Spectra_4994
4995,145040375,CAS_RN: 145040-37-5,Candesartan cilexetil,CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6,"InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)",GHOSNRCGJFBJIB-UHFFFAOYSA-N,C33H34N6O6,610.2540,-,-,Compound_4995,Spectra_4995
4996,NULL,CAS_RN: NULL,Esomeprazole,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1",SUBDBMMJDZJVOS-DEOSSOPVSA-N,C17H19N3O3S,345.1147,-,-,Compound_4996,Spectra_4996
4997,70075,CAS_RN: 70-07-5,Mephenoxalone,COC1=CC=CC=C1OCC2CNC(=O)O2,"InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)",ZMNSRFNUONFLSP-UHFFFAOYSA-N,C11H13NO4,223.0845,-,-,Compound_4997,Spectra_4997
4998,91374219,CAS_RN: 91374-21-9,Ropinirole,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,"InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)",UHSKFQJFRQCDBE-UHFFFAOYSA-N,C16H24N2O,260.1889,DTXSID30150188,DTXSID30150188,Compound_4998,Spectra_4998
4999,151096092,CAS_RN: 151096-09-2,Moxifloxacin,COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O,"InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1",FABPRXSRWADJSP-MEDUHNTESA-N,C21H24FN3O4,401.1751,DTXSID60165902,DTXSID60165902,Compound_4999,Spectra_4999
5000,79516680,CAS_RN: 79516-68-0,Levocabastine,C[C@H]1[C@@](CCN(C1)[C@H]2CC[C@@](CC2)(c3ccc(cc3)F)C#N)(C(=O)O)c4ccccc4,"InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1",ZCGOMHNNNFPNMX-KYTRFIICSA-N,C26H29FN2O2,420.2213,-,-,Compound_5000,Spectra_5000
5001,169590425,CAS_RN: 169590-42-5,Celecoxib,CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F,"InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)",RZEKVGVHFLEQIL-UHFFFAOYSA-N,C17H14F3N3O2S,381.0759,-,-,Compound_5001,Spectra_5001
5002,546141086,CAS_RN: 546141-08-6,URB597,C1CCC(CC1)NC(=O)OC2=CC=CC(=C2)C3=CC(=CC=C3)C(=O)N,"InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)",ROFVXGGUISEHAM-UHFFFAOYSA-N,C20H22N2O3,338.1630,DTXSID4020820,DTXSID4020820,Compound_5002,Spectra_5002
5003,155471106,CAS_RN: 155471-10-6,JWH-007,CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)C,"InChI=1S/C25H25NO/c1-3-4-9-17-26-18(2)24(22-14-7-8-16-23(22)26)25(27)21-15-10-12-19-11-5-6-13-20(19)21/h5-8,10-16H,3-4,9,17H2,1-2H3",IBBNKINXTRKICJ-UHFFFAOYSA-N,C25H25NO,355.1936,DTXSID40235556,DTXSID40235556,Compound_5003,Spectra_5003
5004,1357160725,CAS_RN: 1357160-72-5,URB937,C1CCC(CC1)NC(=O)OC2=CC(=C(C=C2)O)C3=CC(=CC=C3)C(=O)N,"InChI=1S/C20H22N2O4/c21-19(24)14-6-4-5-13(11-14)17-12-16(9-10-18(17)23)26-20(25)22-15-7-2-1-3-8-15/h4-6,9-12,15,23H,1-3,7-8H2,(H2,21,24)(H,22,25)",CMEQHOXCIGFZNJ-UHFFFAOYSA-N,C20H22N2O4,354.1580,DTXSID8023686,DTXSID8023686,Compound_5004,Spectra_5004
5005,1364933696,CAS_RN: 1364933-69-6,Azidoindolene 1,O=C1/C(C2=CC=CC=C2N1CCCCCF)=N\NC(C3C(C)(C)C3(C)C)=O ,"InChI=1S/C21H28FN3O2/c1-20(2)17(21(20,3)4)18(26)24-23-16-14-10-6-7-11-15(14)25(19(16)27)13-9-5-8-12-22/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3,(H,24,26)/b23-16-",PRXCXNXDBMJFFC-KQWNVCNZSA-N,C21H28FN3O2,373.2166,DTXSID9023546,DTXSID9023546,Compound_5005,Spectra_5005
5006,NULL,CAS_RN: NULL,1-(Phenylthio)-3-{4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazino}propan-2-ol,C1CN(CCN1CC(CSC2=CC=CC=C2)O)C3=NC=CC(=N3)C(F)(F)F,"InChI=1S/C18H21F3N4OS/c19-18(20,21)16-6-7-22-17(23-16)25-10-8-24(9-11-25)12-14(26)13-27-15-4-2-1-3-5-15/h1-7,14,26H,8-13H2",SUQDQPNJIDCIMZ-UHFFFAOYSA-N,C18H21F3N4OS,398.1388,DTXSID9023679,DTXSID9023679,Compound_5006,Spectra_5006
5007,NULL,CAS_RN: NULL,"3-Ethyl 5-methyl 2-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-6-methylpyridine-3,5-dicarboxylate",CCOC(=O)C1=C(N=C(C(=C1)C(=O)OC)C)N2CCCN(CC2)CC3=CC=C(C=C3)F,"InChI=1S/C23H28FN3O4/c1-4-31-23(29)20-14-19(22(28)30-3)16(2)25-21(20)27-11-5-10-26(12-13-27)15-17-6-8-18(24)9-7-17/h6-9,14H,4-5,10-13,15H2,1-3H3",LQPGEKZJZMPNNZ-UHFFFAOYSA-N,C23H28FN3O4,429.2064,DTXSID7048320,DTXSID7048320,Compound_5007,Spectra_5007
5008,7466457,CAS_RN: 7466-45-7,"6-Nitro-2,3-diphenylquinoxaline",c1ccc(cc1)c1c(c2ccccc2)nc2cc(ccc2n1)N(=O)=O,InChI=1S/C20H13N3O2/c24-23(25)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(21-17)14-7-3-1-4-8-14/h1-13H,QSJFEWWENJXUCR-UHFFFAOYSA-N,C20H13N3O2,327.1008,DTXSID7045522,DTXSID7045522,Compound_5008,Spectra_5008
5009,NULL,CAS_RN: NULL,"N3-(4H-1,3-Benzodioxin-6-yl)-2-oxo-2H-chromene-3-carboxamide",C1C2=C(C=CC(=C2)NC(=O)C3=CC4=CC=CC=C4OC3=O)OCO1,"InChI=1S/C18H13NO5/c20-17(14-8-11-3-1-2-4-16(11)24-18(14)21)19-13-5-6-15-12(7-13)9-22-10-23-15/h1-8H,9-10H2,(H,19,20)",VGGAKTQFWFMBIX-UHFFFAOYSA-N,C18H13NO5,323.0794,DTXSID9023095,DTXSID9023095,Compound_5009,Spectra_5009
5010,NULL,CAS_RN: NULL,N1-[4-(tert-Butyl)phenyl]-2-[(1-methyl-1H-imidazol-2-yl)thio]acetamide,CC(C)(C)C1=CC=C(C=C1)NC(=O)CSC2=NC=CN2C,"InChI=1S/C16H21N3OS/c1-16(2,3)12-5-7-13(8-6-12)18-14(20)11-21-15-17-9-10-19(15)4/h5-10H,11H2,1-4H3,(H,18,20)",HKYVUDJGAHDBLQ-UHFFFAOYSA-N,C16H21N3OS,303.1405,DTXSID00166534,DTXSID00166534,Compound_5010,Spectra_5010
5011,NULL,CAS_RN: NULL,"[4-(4-Fluorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl](diphenyl)methanol",C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=NNC(=S)N3C4=CC=C(C=C4)F)O,"InChI=1S/C21H16FN3OS/c22-17-11-13-18(14-12-17)25-19(23-24-20(25)27)21(26,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,26H,(H,24,27)",NKHVLKTZMSQVQL-UHFFFAOYSA-N,C21H16FN3OS,377.0998,DTXSID7023437,DTXSID7023437,Compound_5011,Spectra_5011
5012,NULL,CAS_RN: NULL,3-(Trifluoromethyl)pyridin-2-yl 3-fluorobenzenesulfonate,C1=CC(=CC(=C1)S(=O)(=O)OC2=C(C=CC=N2)C(F)(F)F)F,"InChI=1S/C12H7F4NO3S/c13-8-3-1-4-9(7-8)21(18,19)20-11-10(12(14,15)16)5-2-6-17-11/h1-7H",NLJQJGZOWAHDGH-UHFFFAOYSA-N,C12H7F4NO3S,321.0083,DTXSID2023692,DTXSID2023692,Compound_5012,Spectra_5012
5013,NULL,CAS_RN: NULL,"4-(4-Chloro-2,5-dimethoxyphenyl)-5-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-4H-1,2,4-triazole-3-thiol",COC1=CC(=C(C=C1N2C(=NNC2=S)CCC3=NC(=NO3)C4=CC=C(C=C4)Cl)OC)Cl,"InChI=1S/C20H17Cl2N5O3S/c1-28-15-10-14(16(29-2)9-13(15)22)27-17(24-25-20(27)31)7-8-18-23-19(26-30-18)11-3-5-12(21)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,25,31)",CQNKSAXDSRQCOK-UHFFFAOYSA-N,C20H17Cl2N5O3S,477.0429,DTXSID3045194,DTXSID3045194,Compound_5013,Spectra_5013
5014,NULL,CAS_RN: NULL,"1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[5-(methylthio)-1,3,4-thiadiazol-2-yl]thio}ethan-1-one",CSC1=NN=C(S1)SCC(=O)C2=CC3=C(C=C2)OCCO3,"InChI=1S/C13H12N2O3S3/c1-19-12-14-15-13(21-12)20-7-9(16)8-2-3-10-11(6-8)18-5-4-17-10/h2-3,6H,4-5,7H2,1H3",OPGZOMRTFAXZFZ-UHFFFAOYSA-N,C13H12N2O3S3,340.0010,DTXSID6021080,DTXSID6021080,Compound_5014,Spectra_5014
5015,NULL,CAS_RN: NULL,"2-(2,6-Dimethylanilino)-2-oxoethyl 3-chlorobenzo[b]thiophene-2-carbothioate",CC1=C(C(=CC=C1)C)NC(=O)CSC(=O)C2=C(C3=CC=CC=C3S2)Cl,"InChI=1S/C19H16ClNO2S2/c1-11-6-5-7-12(2)17(11)21-15(22)10-24-19(23)18-16(20)13-8-3-4-9-14(13)25-18/h3-9H,10H2,1-2H3,(H,21,22)",DWPJIYMYPPIBDP-UHFFFAOYSA-N,C19H16ClNO2S2,389.0311,DTXSID4022735,DTXSID4022735,Compound_5015,Spectra_5015
5016,NULL,CAS_RN: NULL,1-(5-Nitrobenzo[b]furan-2-yl)ethan-1-one oxime,C/C(=N\O)/c1cc2cc(ccc2o1)N(=O)=O,"InChI=1S/C10H8N2O4/c1-6(11-13)10-5-7-4-8(12(14)15)2-3-9(7)16-10/h2-5,13H,1H3/b11-6+",KKMUQPHMNUHMAA-IZZDOVSWSA-N,C10H8N2O4,220.0484,DTXSID3022665,DTXSID3022665,Compound_5016,Spectra_5016
5017,NULL,CAS_RN: NULL,"3-(tert-Butyl)-1-(2,4-dichlorobenzyl)-N-isopropyl-1H-pyrazole-5-carboxamide",CC(C)NC(=O)C1=CC(=NN1CC2=C(C=C(C=C2)Cl)Cl)C(C)(C)C,"InChI=1S/C18H23Cl2N3O/c1-11(2)21-17(24)15-9-16(18(3,4)5)22-23(15)10-12-6-7-13(19)8-14(12)20/h6-9,11H,10H2,1-5H3,(H,21,24)",ISDMEXBJNHXKJU-UHFFFAOYSA-N,C18H23Cl2N3O,367.1218,DTXSID4048436,DTXSID4048436,Compound_5017,Spectra_5017
5018,NULL,CAS_RN: NULL,"N1-[2-(4-Pyridyl)ethyl]-2,2,2-trifluoroacetamide",C1=CN=CC=C1CCNC(=O)C(F)(F)F,"InChI=1S/C9H9F3N2O/c10-9(11,12)8(15)14-6-3-7-1-4-13-5-2-7/h1-2,4-5H,3,6H2,(H,14,15)",MESMLLFAWVXOFD-UHFFFAOYSA-N,C9H9F3N2O,218.0667,DTXSID6046979,DTXSID6046979,Compound_5018,Spectra_5018
5019,NULL,CAS_RN: NULL,"N4-{2-[(4-Methylphenyl)sulfonyl]ethyl}-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide",CC1=CC=C(C=C1)S(=O)(=O)CCNC(=O)C2=C(ON=C2C3=C(C=CC=C3Cl)Cl)C,"InChI=1S/C20H18Cl2N2O4S/c1-12-6-8-14(9-7-12)29(26,27)11-10-23-20(25)17-13(2)28-24-19(17)18-15(21)4-3-5-16(18)22/h3-9H,10-11H2,1-2H3,(H,23,25)",KYPGSMSWUYSZSP-UHFFFAOYSA-N,C20H18Cl2N2O4S,452.0364,DTXSID90176642,DTXSID90176642,Compound_5019,Spectra_5019
5020,NULL,CAS_RN: NULL,"N4-(3,5-Dichlorophenyl)-5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxamide",CC1=NN(N=C1C(=O)NC2=CC(=CC(=C2)Cl)Cl)C3=CC=CC=C3,"InChI=1S/C16H12Cl2N4O/c1-10-15(21-22(20-10)14-5-3-2-4-6-14)16(23)19-13-8-11(17)7-12(18)9-13/h2-9H,1H3,(H,19,23)",QIKXTPZEHHSYOG-UHFFFAOYSA-N,C16H12Cl2N4O,346.0388,DTXSID7023067,DTXSID7023067,Compound_5020,Spectra_5020
5021,NULL,CAS_RN: NULL,"5-[3-(1H-Imidazol-1-yl)propyl]-1,3,5-triazinane-2-thione",C1NC(=S)NCN1CCCN2C=CN=C2,"InChI=1S/C9H15N5S/c15-9-11-7-14(8-12-9)4-1-3-13-5-2-10-6-13/h2,5-6H,1,3-4,7-8H2,(H2,11,12,15)",WTWGZLIDUUVPCZ-UHFFFAOYSA-N,C9H15N5S,225.1048,-,-,Compound_5021,Spectra_5021
5022,NULL,CAS_RN: NULL,"N2-[2-(tert-Butylthio)ethyl]-4,6-bis(4-fluorophenoxy)-1,3,5-triazin-2-amine",CC(C)(C)SCCNC1=NC(=NC(=N1)OC2=CC=C(C=C2)F)OC3=CC=C(C=C3)F,"InChI=1S/C21H22F2N4O2S/c1-21(2,3)30-13-12-24-18-25-19(28-16-8-4-14(22)5-9-16)27-20(26-18)29-17-10-6-15(23)7-11-17/h4-11H,12-13H2,1-3H3,(H,24,25,26,27)",HKKQBVJWOGRBIT-UHFFFAOYSA-N,C21H22F2N4O2S,432.1432,DTXSID5045170,DTXSID5045170,Compound_5022,Spectra_5022
5023,NULL,CAS_RN: NULL,4-(4-Bromo-2-thienyl)-6-(4-chloro-3-methylphenyl)pyrimidin-2-amine,CC1=C(C=CC(=C1)C2=CC(=NC(=N2)N)C3=CC(=CS3)Br)Cl,"InChI=1S/C15H11BrClN3S/c1-8-4-9(2-3-11(8)17)12-6-13(20-15(18)19-12)14-5-10(16)7-21-14/h2-7H,1H3,(H2,18,19,20)",ZIRYNWVPBKLZFD-UHFFFAOYSA-N,C15H11BrClN3S,378.9546,DTXSID3048314,DTXSID3048314,Compound_5023,Spectra_5023
5024,955157,CAS_RN: 955-15-7,"4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonamide",CC1=CC(=NN1C2=CC=C(C=C2)S(=O)(=O)N)C,"InChI=1S/C11H13N3O2S/c1-8-7-9(2)14(13-8)10-3-5-11(6-4-10)17(12,15)16/h3-7H,1-2H3,(H2,12,15,16)",BJJWJFXXXQZNIU-UHFFFAOYSA-N,C11H13N3O2S,251.0728,-,-,Compound_5024,Spectra_5024
5025,NULL,CAS_RN: NULL,6-Methyl-2-nitro-3-[(3-nitro-2-pyridyl)oxy]pyridine,Cc1ccc(c(n1)N(=O)=O)Oc1c(cccn1)N(=O)=O,"InChI=1S/C11H8N4O5/c1-7-4-5-9(10(13-7)15(18)19)20-11-8(14(16)17)3-2-6-12-11/h2-6H,1H3",SLSHHMOXJLIUJL-UHFFFAOYSA-N,C11H8N4O5,276.0495,DTXSID9023334,DTXSID9023334,Compound_5025,Spectra_5025
5026,NULL,CAS_RN: NULL,"4-Amino-5-[5-(3,4-dichlorophenyl)-1H-pyrazol-3-yl]-2,6-dimethyl-2,3-dihydropyridazin-3-one",CC1=NN(C(=O)C(=C1C2=CC(=NN2)C3=CC(=C(C=C3)Cl)Cl)N)C,"InChI=1S/C15H13Cl2N5O/c1-7-13(14(18)15(23)22(2)21-7)12-6-11(19-20-12)8-3-4-9(16)10(17)5-8/h3-6H,18H2,1-2H3,(H,19,20)",LLHOWJNGWYUAFI-UHFFFAOYSA-N,C15H13Cl2N5O,349.0497,DTXSID6023238,DTXSID6023238,Compound_5026,Spectra_5026
5027,NULL,CAS_RN: NULL,Methyl 5-ethoxy-2-{[5-ethoxy-3-(methoxycarbonyl)-4-(2-methoxy-2-oxoethyl)-2H-pyrrol-2-yliden]methyl}-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate,CCOC1=C(C(=C(N1)C=C2C(=C(C(=N2)OCC)CC(=O)OC)C(=O)OC)C(=O)OC)CC(=O)OC,"InChI=1S/C23H28N2O10/c1-7-34-20-12(9-16(26)30-3)18(22(28)32-5)14(24-20)11-15-19(23(29)33-6)13(10-17(27)31-4)21(25-15)35-8-2/h11,24H,7-10H2,1-6H3/b15-11-",NTLVQYVMZAHTFU-PTNGSMBKSA-N,C23H28N2O10,492.1744,DTXSID8048317,DTXSID8048317,Compound_5027,Spectra_5027
5028,NULL,CAS_RN: NULL,2-{[4-(tert-Butyl)phenyl]thio}but-2-enedioic acid,CC(C)(C)C1=CC=C(C=C1)SC(=CC(=O)O)C(=O)O,"InChI=1S/C14H16O4S/c1-14(2,3)9-4-6-10(7-5-9)19-11(13(17)18)8-12(15)16/h4-8H,1-3H3,(H,15,16)(H,17,18)/b11-8+",GMEMNXSHRFSLPB-DHZHZOJOSA-N,C14H16O4S,280.0769,DTXSID3023631,DTXSID3023631,Compound_5028,Spectra_5028
5029,6312727,CAS_RN: 6312-72-7,"2,6-Diamino-5-bromopyrimidin-4-ol",C1(=C(NC(=NC1=O)N)N)Br,"InChI=1S/C4H5BrN4O/c5-1-2(6)8-4(7)9-3(1)10/h(H5,6,7,8,9,10)",NLKHCTSHGBTJTH-UHFFFAOYSA-N,C4H5BrN4O,203.9647,DTXSID9043853,DTXSID9043853,Compound_5029,Spectra_5029
5030,NULL,CAS_RN: NULL,4-[(1-Cyclopropylethyl)anilino]-4-oxobutanoic acid,CC(C1CC1)N(C2=CC=CC=C2)C(=O)CCC(=O)O,"InChI=1S/C15H19NO3/c1-11(12-7-8-12)16(13-5-3-2-4-6-13)14(17)9-10-15(18)19/h2-6,11-12H,7-10H2,1H3,(H,18,19)",DBYMVBACMWMSRD-UHFFFAOYSA-N,C15H19NO3,261.1365,DTXSID90178409,DTXSID90178409,Compound_5030,Spectra_5030
5031,NULL,CAS_RN: NULL,"Ethyl 4-[2-(2,4-dinitrophenyl)hydrazono]piperidine-1-carboxylate",CCOC(=O)N1CCC(=NNc2ccc(cc2N(=O)=O)N(=O)=O)CC1,"InChI=1S/C14H17N5O6/c1-2-25-14(20)17-7-5-10(6-8-17)15-16-12-4-3-11(18(21)22)9-13(12)19(23)24/h3-4,9,16H,2,5-8H2,1H3",TUCNSANSLKJATO-UHFFFAOYSA-N,C14H17N5O6,351.1179,DTXSID5022982,DTXSID5022982,Compound_5031,Spectra_5031
5032,NULL,CAS_RN: NULL,"5-(4-Pyridylmethylidene)hexahydropyrimidine-2,4,6-trione",C1=CN=CC=C1C=C2C(=O)NC(=O)NC2=O,"InChI=1S/C10H7N3O3/c14-8-7(9(15)13-10(16)12-8)5-6-1-3-11-4-2-6/h1-5H,(H2,12,13,14,15,16)",HUPODFHCNLKIGW-UHFFFAOYSA-N,C10H7N3O3,217.0487,-,-,Compound_5032,Spectra_5032
5033,NULL,CAS_RN: NULL,"N1-(2,5-Dichlorophenyl)-2-[3-(4-methoxyphenoxy)propanoyl]hydrazine-1-carbothioamide",COC1=CC=C(C=C1)OCCC(=O)NNC(=S)NC2=C(C=CC(=C2)Cl)Cl,"InChI=1S/C17H17Cl2N3O3S/c1-24-12-3-5-13(6-4-12)25-9-8-16(23)21-22-17(26)20-15-10-11(18)2-7-14(15)19/h2-7,10H,8-9H2,1H3,(H,21,23)(H2,20,22,26)",GEDHVSJRHMKPGB-UHFFFAOYSA-N,C17H17Cl2N3O3S,413.0368,DTXSID5020239,DTXSID5020239,Compound_5033,Spectra_5033
5034,NULL,CAS_RN: NULL,"N-(3-Methoxypropyl)-2-{2-[(2,3,4,5,6-pentamethylbenzyl)thio]acetyl}hydrazine-1-carbothioamide",CC1=C(C(=C(C(=C1C)C)CSCC(=O)NNC(=S)NCCCOC)C)C,"InChI=1S/C19H31N3O2S2/c1-12-13(2)15(4)17(16(5)14(12)3)10-26-11-18(23)21-22-19(25)20-8-7-9-24-6/h7-11H2,1-6H3,(H,21,23)(H2,20,22,25)",GVSIVEXGBGAUSS-UHFFFAOYSA-N,C19H31N3O2S2,397.1858,DTXSID4044292,DTXSID4044292,Compound_5034,Spectra_5034
5035,NULL,CAS_RN: NULL,2-{[3-(Trifluoromethyl)benzyl]sulfinyl}acetohydrazide,C1=CC(=CC(=C1)C(F)(F)F)CS(=O)CC(=O)NN,"InChI=1S/C10H11F3N2O2S/c11-10(12,13)8-3-1-2-7(4-8)5-18(17)6-9(16)15-14/h1-4H,5-6,14H2,(H,15,16)",ALYDXRIQYQQJEJ-UHFFFAOYSA-N,C10H11F3N2O2S,280.0493,DTXSID9023255,DTXSID9023255,Compound_5035,Spectra_5035
5036,NULL,CAS_RN: NULL,2-({5-[2-Nitro-4-(trifluoromethyl)phenyl]-2-furyl}methylidene)hydrazine-1-carboxamide,c1cc(c(cc1C(F)(F)F)N(=O)=O)c1ccc(/C=N/NC(=N)O)o1,"InChI=1S/C13H9F3N4O4/c14-13(15,16)7-1-3-9(10(5-7)20(22)23)11-4-2-8(24-11)6-18-19-12(17)21/h1-6H,(H3,17,19,21)/b18-6+",ILAVOLCZGILKLB-NGYBGAFCSA-N,C13H9F3N4O4,342.0576,DTXSID8045195,DTXSID8045195,Compound_5036,Spectra_5036
5037,NULL,CAS_RN: NULL,2-({4-[(2-Aminophenyl)thio]but-2-enyl}thio)aniline,C1=CC=C(C(=C1)N)SCC=CCSC2=CC=CC=C2N,"InChI=1S/C16H18N2S2/c17-13-7-1-3-9-15(13)19-11-5-6-12-20-16-10-4-2-8-14(16)18/h1-10H,11-12,17-18H2/b6-5+",UCNFATXJXCQPNN-AATRIKPKSA-N,C16H18N2S2,302.0911,DTXSID3048491,DTXSID3048491,Compound_5037,Spectra_5037
5038,NULL,CAS_RN: NULL,N-(4-Chlorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]urea,C1=CC=C2C(=C1)C(=CN2)CCNC(=O)NC3=CC=C(C=C3)Cl,"InChI=1S/C17H16ClN3O/c18-13-5-7-14(8-6-13)21-17(22)19-10-9-12-11-20-16-4-2-1-3-15(12)16/h1-8,11,20H,9-10H2,(H2,19,21,22)",ODENSRVZLGFMCT-UHFFFAOYSA-N,C17H16ClN3O,313.0982,DTXSID1048548,DTXSID1048548,Compound_5038,Spectra_5038
5039,NULL,CAS_RN: NULL,"N1-(2,6-Dibromo-4-methylphenyl)-2,2-dichloroacetamide",CC1=CC(=C(C(=C1)Br)NC(=O)C(Cl)Cl)Br,"InChI=1S/C9H7Br2Cl2NO/c1-4-2-5(10)7(6(11)3-4)14-9(15)8(12)13/h2-3,8H,1H3,(H,14,15)",XXBFESZHEOOEQG-UHFFFAOYSA-N,C9H7Br2Cl2NO,372.8271,DTXSID0022777,DTXSID0022777,Compound_5039,Spectra_5039
5040,NULL,CAS_RN: NULL,"Ethyl 2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-4,5-dimethylthiophene-3-carboxylate",CCOC(=O)C1=C(SC(=C1C)C)NS(=O)(=O)C2=CC=CC3=NSN=C32,"InChI=1S/C15H15N3O4S3/c1-4-22-15(19)12-8(2)9(3)23-14(12)18-25(20,21)11-7-5-6-10-13(11)17-24-16-10/h5-7,18H,4H2,1-3H3",XVUDSTPMMKHHMW-UHFFFAOYSA-N,C15H15N3O4S3,397.0225,DTXSID70203046,DTXSID70203046,Compound_5040,Spectra_5040
5041,NULL,CAS_RN: NULL,2-Acetylphenyl 5-nitro-2-furoate,CC(=O)c1ccccc1OC(=O)c1ccc(N(=O)=O)o1,"InChI=1S/C13H9NO6/c1-8(15)9-4-2-3-5-10(9)20-13(16)11-6-7-12(19-11)14(17)18/h2-7H,1H3",ZUIIWQIOCSLXPR-UHFFFAOYSA-N,C13H9NO6,275.0430,DTXSID20165903,DTXSID20165903,Compound_5041,Spectra_5041
5042,NULL,CAS_RN: NULL,3-{[(Cyanoimino)(methylthio)methyl]amino}-2-oxoazepane,CSC(=NC1CCCCNC1=O)NC#N,"InChI=1S/C9H14N4OS/c1-15-9(12-6-10)13-7-4-2-3-5-11-8(7)14/h7H,2-5H2,1H3,(H,11,14)(H,12,13)",SMXCHBUUOKTCRN-UHFFFAOYSA-N,C9H14N4OS,226.0888,-,-,Compound_5042,Spectra_5042
5043,NULL,CAS_RN: NULL,"N4,N6-Bis(2-furylmethyl)-5-nitropyrimidine-4,6-diamine",c1cc(CNc2c(c(=NCc3ccco3)[nH]cn2)N(=O)=O)oc1,"InChI=1S/C14H13N5O4/c20-19(21)12-13(15-7-10-3-1-5-22-10)17-9-18-14(12)16-8-11-4-2-6-23-11/h1-6,9H,7-8H2,(H2,15,16,17,18)",YAKCXRCZVYGCIP-UHFFFAOYSA-N,C14H13N5O4,315.0968,-,-,Compound_5043,Spectra_5043
5044,NULL,CAS_RN: NULL,3-(4-Fluorophenyl)-3-oxopropanamide,C1=CC(=CC=C1C(=O)CC(=O)N)F,"InChI=1S/C9H8FNO2/c10-7-3-1-6(2-4-7)8(12)5-9(11)13/h1-4H,5H2,(H2,11,13)",OCMBRGOMXXXXHT-UHFFFAOYSA-N,C9H8FNO2,181.0539,-,-,Compound_5044,Spectra_5044
5045,NULL,CAS_RN: NULL,2-{[(4-Chlorophenyl)thio]methyl}quinuclidin-3-one,C1CN2CCC1C(=O)C2CSC3=CC=C(C=C3)Cl,"InChI=1S/C14H16ClNOS/c15-11-1-3-12(4-2-11)18-9-13-14(17)10-5-7-16(13)8-6-10/h1-4,10,13H,5-9H2",YZFHRTZIHJCXEI-UHFFFAOYSA-N,C14H16ClNOS,281.0641,-,-,Compound_5045,Spectra_5045
5046,NULL,CAS_RN: NULL,3-[4-Methoxy-2-(trifluoromethyl)-6-quinolyl]prop-2-ynyl benzoate,COC1=CC(=NC2=C1C=C(C=C2)C#CCOC(=O)C3=CC=CC=C3)C(F)(F)F,"InChI=1S/C21H14F3NO3/c1-27-18-13-19(21(22,23)24)25-17-10-9-14(12-16(17)18)6-5-11-28-20(26)15-7-3-2-4-8-15/h2-4,7-10,12-13H,11H2,1H3",LZRZXYYAUKPMTF-UHFFFAOYSA-N,C21H14F3NO3,385.0926,DTXSID30322984,DTXSID30322984,Compound_5046,Spectra_5046
5047,NULL,CAS_RN: NULL,3-[5-(2-Phenyleth-1-ynyl)-2-thienyl]-2-(2-thienylcarbonyl)acrylonitrile,C1=CC=C(C=C1)C#CC2=CC=C(S2)C=C(C#N)C(=O)C3=CC=CS3,"InChI=1S/C20H11NOS2/c21-14-16(20(22)19-7-4-12-23-19)13-18-11-10-17(24-18)9-8-15-5-2-1-3-6-15/h1-7,10-13H/b16-13+",JTDIMFIRMMUSMZ-DTQAZKPQSA-N,C20H11NOS2,345.0282,-,-,Compound_5047,Spectra_5047
5048,NULL,CAS_RN: NULL,α-Pyrrolidinopropiophenone,CC(C(=O)C1=CC=CC=C1)N2CCCC2,"InChI=1S/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3",KPUJAQRFIJAORQ-UHFFFAOYSA-N,C13H17NO,203.1310,-,-,Compound_5048,Spectra_5048
5049,NULL,CAS_RN: NULL,4'-Methyl-α-pyrrolidinohexanophenone,CCCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2,"InChI=1S/C17H25NO/c1-3-4-7-16(18-12-5-6-13-18)17(19)15-10-8-14(2)9-11-15/h8-11,16H,3-7,12-13H2,1-2H3",YOSQVMGMENUCDX-UHFFFAOYSA-N,C17H25NO,259.1936,-,-,Compound_5049,Spectra_5049
5050,824959811,CAS_RN: 824959-81-1,JWH-210,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)CC,"InChI=1S/C26H27NO/c1-3-5-10-17-27-18-24(22-13-8-9-14-25(22)27)26(28)23-16-15-19(4-2)20-11-6-7-12-21(20)23/h6-9,11-16,18H,3-5,10,17H2,1-2H3",LACIUQLUNACUKC-UHFFFAOYSA-N,C26H27NO,369.2093,-,-,Compound_5050,Spectra_5050
5051,864445454,CAS_RN: 864445-45-4,JWH-302,CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC(=CC=C3)OC,"InChI=1S/C22H25NO2/c1-3-4-7-13-23-16-20(19-11-5-6-12-21(19)23)22(24)15-17-9-8-10-18(14-17)25-2/h5-6,8-12,14,16H,3-4,7,13,15H2,1-2H3",XZVYWLVYUAQEIM-UHFFFAOYSA-N,C22H25NO2,335.1885,-,-,Compound_5051,Spectra_5051
5052,444912485,CAS_RN: 444912-48-5,AM1241,CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])I,"InChI=1S/C22H22IN3O3/c1-24-11-5-4-6-16(24)13-25-14-19(17-7-2-3-8-21(17)25)22(27)18-12-15(26(28)29)9-10-20(18)23/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3",ZUHIXXCLLBMBDW-UHFFFAOYSA-N,C22H22IN3O3,503.0706,-,-,Compound_5052,Spectra_5052
5053,914458267,CAS_RN: 914458-26-7,JWH-307,CCCCCN1C=C(C=C1C2=CC=CC=C2F)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C26H24FNO/c1-2-3-8-16-28-18-20(17-25(28)23-13-6-7-15-24(23)27)26(29)22-14-9-11-19-10-4-5-12-21(19)22/h4-7,9-15,17-18H,2-3,8,16H2,1H3",WYNZPDDTQGVCLZ-UHFFFAOYSA-N,C26H24FNO,385.1842,-,-,Compound_5053,Spectra_5053
5054,869376909,CAS_RN: 869376-90-9,CB-52,CCCCCCC1=C(C=C(C=C1)O)OCCCCCCCCCCC(=O)NC2CC2,"InChI=1S/C26H43NO3/c1-2-3-4-11-14-22-16-19-24(28)21-25(22)30-20-13-10-8-6-5-7-9-12-15-26(29)27-23-17-18-23/h16,19,21,23,28H,2-15,17-18,20H2,1H3,(H,27,29)",BHJRHOCTESKVMJ-UHFFFAOYSA-N,C26H43NO3,417.3243,-,-,Compound_5054,Spectra_5054
5055,914458198,CAS_RN: 914458-19-8,JWH-145,CCCCCN1C=C(C=C1C2=CC=CC=C2)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C26H25NO/c1-2-3-9-17-27-19-22(18-25(27)21-12-5-4-6-13-21)26(28)24-16-10-14-20-11-7-8-15-23(20)24/h4-8,10-16,18-19H,2-3,9,17H2,1H3",JLXYYSHMURZHKI-UHFFFAOYSA-N,C26H25NO,367.1936,-,-,Compound_5055,Spectra_5055
5056,869376636,CAS_RN: 869376-63-6,CB-25,CCCCCC1=CC(=CC(=C1)OCCCCCCCCCCC(=O)NC2CC2)O,"InChI=1S/C25H41NO3/c1-2-3-10-13-21-18-23(27)20-24(19-21)29-17-12-9-7-5-4-6-8-11-14-25(28)26-22-15-16-22/h18-20,22,27H,2-17H2,1H3,(H,26,28)",XFHZHCKWTBGPFD-UHFFFAOYSA-N,C25H41NO3,403.3086,-,-,Compound_5056,Spectra_5056
5057,914458278,CAS_RN: 914458-27-8,JWH-369,CCCCCN1C=C(C=C1C2=CC=CC=C2Cl)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C26H24ClNO/c1-2-3-8-16-28-18-20(17-25(28)23-13-6-7-15-24(23)27)26(29)22-14-9-11-19-10-4-5-12-21(19)22/h4-7,9-15,17-18H,2-3,8,16H2,1H3",SUELCWQJMQQCTF-UHFFFAOYSA-N,C26H24ClNO,401.1546,-,-,Compound_5057,Spectra_5057
5058,NULL,CAS_RN: NULL,"(+)-WIN 55,212-2",CC1=C(C2=C3N1C(COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65,"InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1",HQVHOQAKMCMIIM-HXUWFJFHSA-N,C27H26N2O3,426.1943,-,-,Compound_5058,Spectra_5058
5059,NULL,CAS_RN: NULL,6-APB,CC(CC1=CC2=C(C=C1)C=CO2)N,"InChI=1S/C11H13NO/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9/h2-5,7-8H,6,12H2,1H3",FQDAMYLMQQKPRX-UHFFFAOYSA-N,C11H13NO,175.0997,-,-,Compound_5059,Spectra_5059
5060,164178330,CAS_RN: 164178-33-0,AM-630,CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)I)C(=O)C4=CC=C(C=C4)OC,"InChI=1S/C23H25IN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3",JHOTYHDSLIUKCJ-UHFFFAOYSA-N,C23H25IN2O3,504.0910,-,-,Compound_5060,Spectra_5060
5061,NULL,CAS_RN: NULL,5-APB,CC(CC1=CC2=C(C=C1)OC=C2)N,"InChI=1S/C11H13NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8H,6,12H2,1H3",VKUMKUZDZWHMQU-UHFFFAOYSA-N,C11H13NO,175.0997,-,-,Compound_5061,Spectra_5061
5062,NULL,CAS_RN: NULL,4-Methoxy PCP,COC1=CC=C(C=C1)C2(CCCCC2)N3CCCCC3,"InChI=1S/C18H27NO/c1-20-17-10-8-16(9-11-17)18(12-4-2-5-13-18)19-14-6-3-7-15-19/h8-11H,2-7,12-15H2,1H3",MUZGGFNYVLGUFS-UHFFFAOYSA-N,C18H27NO,273.2093,DTXSID90351654,DTXSID90351654,Compound_5062,Spectra_5062
5063,92623831,CAS_RN: 92623-83-1,Pravadoline,CC1=C(C2=CC=CC=C2N1CCN3CCOCC3)C(=O)C4=CC=C(C=C4)OC,"InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3",MEUQWHZOUDZXHH-UHFFFAOYSA-N,C23H26N2O3,378.1943,-,-,Compound_5063,Spectra_5063
5064,NULL,CAS_RN: NULL,3-Methoxy PCP,COC1=CC=CC(=C1)C2(CCCCC2)N3CCCCC3,"InChI=1S/C18H27NO/c1-20-17-10-8-9-16(15-17)18(11-4-2-5-12-18)19-13-6-3-7-14-19/h8-10,15H,2-7,11-14H2,1H3",BQQSZHHKGPOXLN-UHFFFAOYSA-N,C18H27NO,273.2093,-,-,Compound_5064,Spectra_5064
5065,112924455,CAS_RN: 112924-45-5,Dexanabinol,CCCCCCC(C)(C)C1=CC2=C(C3CC(=CCC3C(O2)(C)C)CO)C(=C1)O,"InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1",SSQJFGMEZBFMNV-PMACEKPBSA-N,C25H38O3,386.2821,-,-,Compound_5065,Spectra_5065
5066,1083096,CAS_RN: 1083-09-6,"2,4,5-Trimethoxyamphetamine",CC(CC1=CC(=C(C=C1OC)OC)OC)N,"InChI=1S/C12H19NO3/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-8H,5,13H2,1-4H3",TVSIMAWGATVNGK-UHFFFAOYSA-N,C12H19NO3,225.1365,-,-,Compound_5066,Spectra_5066
5067,77872414,CAS_RN: 77872-41-4,4-Hydroxy MET,CCN(C)CCC1=CNC2=C1C(=CC=C2)O,"InChI=1S/C13H18N2O/c1-3-15(2)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14,16H,3,7-8H2,1-2H3",ORWQBKPSGDRPPA-UHFFFAOYSA-N,C13H18N2O,218.1419,DTXSID50212459,DTXSID50212459,Compound_5067,Spectra_5067
5068,864445603,CAS_RN: 864445-60-3,JWH-249,CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3Br,"InChI=1S/C21H22BrNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3",CGQRVOHECAULLB-UHFFFAOYSA-N,C21H22BrNO,383.0885,-,-,Compound_5068,Spectra_5068
5069,NULL,CAS_RN: NULL,Methiopropamine,CC(CC1=CC=CS1)NC,"InChI=1S/C8H13NS/c1-7(9-2)6-8-4-3-5-10-8/h3-5,7,9H,6H2,1-2H3",HPHUWHKFQXTZPS-UHFFFAOYSA-N,C8H13NS,155.0769,-,-,Compound_5069,Spectra_5069
5070,NULL,CAS_RN: NULL,2-Methylethcathinone,CCNC(C)C(=O)C1=CC=CC=C1C,"InChI=1S/C12H17NO/c1-4-13-10(3)12(14)11-8-6-5-7-9(11)2/h5-8,10,13H,4H2,1-3H3",DGQUHAZEXMTKBQ-UHFFFAOYSA-N,C12H17NO,191.1310,DTXSID40294062,DTXSID40294062,Compound_5070,Spectra_5070
5071,NULL,CAS_RN: NULL,3-Methyl-α-pyrrolidinopropiophenone,CC1=CC=CC(=C1)C(=O)C(C)N2CCCC2,"InChI=1S/C14H19NO/c1-11-6-5-7-13(10-11)14(16)12(2)15-8-3-4-9-15/h5-7,10,12H,3-4,8-9H2,1-2H3",BYYSWQHJMWVSGB-UHFFFAOYSA-N,C14H19NO,217.1467,-,-,Compound_5071,Spectra_5071
5072,NULL,CAS_RN: NULL,4-Methylbuphedrone,CCC(C(=O)C1=CC=C(C=C1)C)NC,"InChI=1S/C12H17NO/c1-4-11(13-3)12(14)10-7-5-9(2)6-8-10/h5-8,11,13H,4H2,1-3H3",ZOGGCQVVLHCLHY-UHFFFAOYSA-N,C12H17NO,191.1310,-,-,Compound_5072,Spectra_5072
5073,92545307,CAS_RN: 92545-30-7,Salvinorin B,CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)O)C)C4=COC=C4,"InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17-,20-,21-/m0/s1",BLTMVAIOAAGYAR-CEFSSPBYSA-N,C21H26O7,390.1679,-,-,Compound_5073,Spectra_5073
5074,335160913,CAS_RN: 335160-91-3,AM679,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC=C3I,"InChI=1S/C20H20INO/c1-2-3-8-13-22-14-17(15-9-5-7-12-19(15)22)20(23)16-10-4-6-11-18(16)21/h4-7,9-12,14H,2-3,8,13H2,1H3",GAJBHYUAJOTAEW-UHFFFAOYSA-N,C20H20INO,417.0590,-,-,Compound_5074,Spectra_5074
5075,14780246,CAS_RN: 14780-24-6,DiPT,CC(C)N(CCC1=CNC2=CC=CC=C21)C(C)C,"InChI=1S/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3",ZRVAAGAZUWXRIP-UHFFFAOYSA-N,C16H24N2,244.1939,-,-,Compound_5075,Spectra_5075
5076,1354631267,CAS_RN: 1354631-26-7,STS-135,C1C2CC3CC1CC(C2)(C3)NC(=O)C4=CN(C5=CC=CC=C54)CCCCCF,"InChI=1S/C24H31FN2O/c25-8-4-1-5-9-27-16-21(20-6-2-3-7-22(20)27)23(28)26-24-13-17-10-18(14-24)12-19(11-17)15-24/h2-3,6-7,16-19H,1,4-5,8-15H2,(H,26,28)",COYHGVCHRRXECF-UHFFFAOYSA-N,C24H31FN2O,382.2420,-,-,Compound_5076,Spectra_5076
5077,NULL,CAS_RN: NULL,2-Fluoroisocathinone,CC(=O)C(C1=CC=CC=C1F)N,"InChI=1S/C9H10FNO/c1-6(12)9(11)7-4-2-3-5-8(7)10/h2-5,9H,11H2,1H3",BYBGMLBKCQTBSF-UHFFFAOYSA-N,C9H10FNO,167.0746,-,-,Compound_5077,Spectra_5077
5078,1445578200,CAS_RN: 1445578-20-0,XLR11 N-(4-pentenyl) analog,CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCC=C)C,"InChI=1S/C21H27NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h6,8-9,11-12,14,19H,1,7,10,13H2,2-5H3",NXTLUQFOTQPMOD-UHFFFAOYSA-N,C21H27NO,309.2093,-,-,Compound_5078,Spectra_5078
5079,1416133895,CAS_RN: 1416133-89-5,JW 642,C1CN(CCN1CC2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)OC(C(F)(F)F)C(F)(F)F,"InChI=1S/C21H20F6N2O3/c22-20(23,24)18(21(25,26)27)32-19(30)29-11-9-28(10-12-29)14-15-5-4-8-17(13-15)31-16-6-2-1-3-7-16/h1-8,13,18H,9-12,14H2",AVSCNEOUWSVZEY-UHFFFAOYSA-N,C21H20F6N2O3,462.1378,-,-,Compound_5079,Spectra_5079
5080,1416133884,CAS_RN: 1416133-88-4,JW 618,CN(CC1=CC=CC(=C1)C2=CC=NC=C2)C(=O)OC(C(F)(F)F)C(F)(F)F,"InChI=1S/C17H14F6N2O2/c1-25(15(26)27-14(16(18,19)20)17(21,22)23)10-11-3-2-4-13(9-11)12-5-7-24-8-6-12/h2-9,14H,10H2,1H3",RBZKWMMBPOHSDF-UHFFFAOYSA-N,C17H14F6N2O2,392.0959,-,-,Compound_5080,Spectra_5080
5081,14116064,CAS_RN: 14116-06-4,4-MTA,CC(CC1=CC=C(C=C1)SC)N,"InChI=1S/C10H15NS/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3",OLEWMKVPSUCNLG-UHFFFAOYSA-N,C10H15NS,181.0925,DTXSID80291797,DTXSID80291797,Compound_5081,Spectra_5081
5082,1628690265,CAS_RN: 1628690-26-5,UR-144 N-(5-Bromopentyl) analog,CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCBr)C,"InChI=1S/C21H28BrNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3",HEWSXAZQMCDEMO-UHFFFAOYSA-N,C21H28BrNO,389.1354,DTXSID20384475,DTXSID20384475,Compound_5082,Spectra_5082
5083,1366067595,CAS_RN: 1366067-59-5,JWH 387,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)Br,"InChI=1S/C24H22BrNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3",GRWSWDKSCZKGSY-UHFFFAOYSA-N,C24H22BrNO,419.0885,-,-,Compound_5083,Spectra_5083
5084,1566571785,CAS_RN: 1566571-78-5,25H-NBOMe imine analog,COC1=C(CC/N=C/C2=C(OC)C=CC=C2)C=C(OC)C=C1,"InChI=1S/C18H21NO3/c1-20-16-8-9-18(22-3)14(12-16)10-11-19-13-15-6-4-5-7-17(15)21-2/h4-9,12-13H,10-11H2,1-3H3/b19-13+",QPVMUPLRZMIWJW-CPNJWEJPSA-N,C18H21NO3,299.1521,-,-,Compound_5084,Spectra_5084
5085,83003127,CAS_RN: 83003-12-7,"(+/-)-CP 55,940",CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CCC2CCCO)O)O,"InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1",YNZFFALZMRAPHQ-SYYKKAFVSA-N,C24H40O3,376.2977,-,-,Compound_5085,Spectra_5085
5086,959746771,CAS_RN: 959746-77-1,A-836339,CC1=C(C)N(CCOC)/C(S1)=N/C(C2C(C)(C)C2(C)C)=O ,"InChI=1S/C16H26N2O2S/c1-10-11(2)21-14(18(10)8-9-20-7)17-13(19)12-15(3,4)16(12,5)6/h12H,8-9H2,1-7H3/b17-14-",JKGIMVBQKSRTGX-VKAVYKQESA-N,C16H26N2O2S,310.1715,-,-,Compound_5086,Spectra_5086
5087,23554816,CAS_RN: 23554-81-6,Lagochilin,CC1CCC2C(C13CCC(O3)(CCO)CO)(CCC(C2(C)CO)O)C,"InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15+,16+,17+,18+,19+,20-/m1/s1",XYPPDQHBNJURHU-IPOQXWOTSA-N,C20H36O5,356.2563,-,-,Compound_5087,Spectra_5087
5088,NULL,CAS_RN: NULL,4-Methoxy-α-pyrrolidinopentiophenone,CCCC(C(=O)C1=CC=C(C=C1)OC)N2CCCC2,"InChI=1S/C16H23NO2/c1-3-6-15(17-11-4-5-12-17)16(18)13-7-9-14(19-2)10-8-13/h7-10,15H,3-6,11-12H2,1-2H3",HWYVHRCKBXGZLV-UHFFFAOYSA-N,C16H23NO2,261.1729,-,-,Compound_5088,Spectra_5088
5089,NULL,CAS_RN: NULL,"3,4-Dimethoxy-α-pyrrolidinopentiophenone",CCCC(C(=O)C1=CC(=C(C=C1)OC)OC)N2CCCC2,"InChI=1S/C17H25NO3/c1-4-7-14(18-10-5-6-11-18)17(19)13-8-9-15(20-2)16(12-13)21-3/h8-9,12,14H,4-7,10-11H2,1-3H3",AGRVUDWDZKZCAA-UHFFFAOYSA-N,C17H25NO3,291.1834,DTXSID60467554,DTXSID60467554,Compound_5089,Spectra_5089
5090,NULL,CAS_RN: NULL,6-MAPB,CC(Cc1ccc2ccoc2c1)NC,"InChI=1S/C12H15NO/c1-9(13-2)7-10-3-4-11-5-6-14-12(11)8-10/h3-6,8-9,13H,7H2,1-2H3",QLAAURQYEAEHBO-UHFFFAOYSA-N,C12H15NO,189.1154,-,-,Compound_5090,Spectra_5090
5091,NULL,CAS_RN: NULL,5-MAPDB,CC(CC1=CC2=C(C=C1)OCC2)NC,"InChI=1S/C12H17NO/c1-9(13-2)7-10-3-4-12-11(8-10)5-6-14-12/h3-4,8-9,13H,5-7H2,1-2H3",PLQTZOCLUHHCOI-UHFFFAOYSA-N,C12H17NO,191.1310,DTXSID60581542,DTXSID60581542,Compound_5091,Spectra_5091
5092,NULL,CAS_RN: NULL,4-(2-Aminopropyl)-2-methoxyphenol,CC(CC1=CC(=C(C=C1)O)OC)N,"InChI=1S/C10H15NO2/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6-7,12H,5,11H2,1-2H3",GPBOYXOSSQEJBH-UHFFFAOYSA-N,C10H15NO2,181.1103,-,-,Compound_5092,Spectra_5092
5093,914458212,CAS_RN: 914458-21-2,JWH 146,CCCCCCCN1C=C(C=C1C2=CC=CC=C2)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C28H29NO/c1-2-3-4-5-11-19-29-21-24(20-27(29)23-14-7-6-8-15-23)28(30)26-18-12-16-22-13-9-10-17-25(22)26/h6-10,12-18,20-21H,2-5,11,19H2,1H3",JDBFNFBWXVCTSA-UHFFFAOYSA-N,C28H29NO,395.2249,-,-,Compound_5093,Spectra_5093
5094,NULL,CAS_RN: NULL,N-Ethyl-4-methoxyamphetamine,CCNC(C)CC1=CC=C(C=C1)OC,"InChI=1S/C12H19NO/c1-4-13-10(2)9-11-5-7-12(14-3)8-6-11/h5-8,10,13H,4,9H2,1-3H3",USBWBBAUWVUJLA-UHFFFAOYSA-N,C12H19NO,193.1467,DTXSID20470105,DTXSID20470105,Compound_5094,Spectra_5094
5095,NULL,CAS_RN: NULL,25T-NBOMe,COC(C=CC=C1)=C1CNCCC2=C(OC)C=C(SC)C(OC)=C2.Cl,"InChI=1S/C19H25NO3S.ClH/c1-21-16-8-6-5-7-15(16)13-20-10-9-14-11-18(23-3)19(24-4)12-17(14)22-2;/h5-8,11-12,20H,9-10,13H2,1-4H3;1H",MTQHPYXBGMORCI-UHFFFAOYSA-N,C19H25NO3S.ClH,383.1322,-,-,Compound_5095,Spectra_5095
5096,NULL,CAS_RN: NULL,α-Pyrrolidinononanophenone,CCCCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2,"1S/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3",RYJXAZXFWIWTOJ-UHFFFAOYSA-N,C19H29NO,287.2249,-,-,Compound_5096,Spectra_5096
5097,NULL,CAS_RN: NULL,MO-CHMINACA,CC(C)(C)C(C(=O)OC)OC(=O)c1c2ccccc2n(n1)CC3CCCCC3,"InChI=1S/C22H30N2O4/c1-22(2,3)19(21(26)27-4)28-20(25)18-16-12-8-9-13-17(16)24(23-18)14-15-10-6-5-7-11-15/h8-9,12-13,15,19H,5-7,10-11,14H2,1-4H3",SUEOBRAXHJBVGY-UHFFFAOYSA-N,C22H30N2O4,386.2206,-,-,Compound_5097,Spectra_5097
5098,NULL,CAS_RN: NULL,MTTA,CNCC1CCC2=CC=CC=C2C1=O,"InChI=1S/C12H15NO/c1-13-8-10-7-6-9-4-2-3-5-11(9)12(10)14/h2-5,10,13H,6-8H2,1H3",FTRWLSZFQILOOD-UHFFFAOYSA-N,C12H15NO,189.1154,DTXSID10167719,DTXSID10167719,Compound_5098,Spectra_5098
5099,80749333,CAS_RN: 80749-33-3,1'-Naphthoyl-2-methylindole,CC1=C(C2=CC=CC=C2N1)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C20H15NO/c1-13-19(17-10-4-5-12-18(17)21-13)20(22)16-11-6-8-14-7-2-3-9-15(14)16/h2-12,21H,1H3",OTDPQVHIHSTMFS-UHFFFAOYSA-N,C20H15NO,285.1154,-,-,Compound_5099,Spectra_5099
5100,NULL,CAS_RN: NULL,PV9,CCCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2,"InChI=1S/C18H27NO/c1-2-3-4-8-13-17(19-14-9-10-15-19)18(20)16-11-6-5-7-12-16/h5-7,11-12,17H,2-4,8-10,13-15H2,1H3",RCGHPLZKUHDGCC-UHFFFAOYSA-N,C18H27NO,273.2093,DTXSID40176450,DTXSID40176450,Compound_5100,Spectra_5100
5101,NULL,CAS_RN: NULL,MDMB-FUBINACA,CC(C)(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,"InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1",RFCDVEHNYDVCMU-LJQANCHMSA-N,C22H24FN3O3,397.1802,DTXSID2046127,DTXSID2046127,Compound_5101,Spectra_5101
5102,NULL,CAS_RN: NULL,4-Fluoro PV9,O=C(C(N1CCCC1)CCCCCC)C2=CC=C(F)C=C2.Cl ,"1S/C18H26FNO.ClH/c1-2-3-4-5-8-17(20-13-6-7-14-20)18(21)15-9-11-16(19)12-10-15;/h9-12,17H,2-8,13-14H2,1H3;1H",HZSLWPWRNZGOIZ-UHFFFAOYSA-N,C18H26FNO.ClH,327.1765,DTXSID50222578,DTXSID50222578,Compound_5102,Spectra_5102
5103,NULL,CAS_RN: NULL,MDMB-CHMICA,O=C(N[C@H](C(OC)=O)C(C)(C)C)C1=CN(CC2CCCCC2)C3=C1C=CC=C3,"InChI=1S/C23H32N2O3/c1-23(2,3)20(22(27)28-4)24-21(26)18-15-25(14-16-10-6-5-7-11-16)19-13-9-8-12-17(18)19/h8-9,12-13,15-16,20H,5-7,10-11,14H2,1-4H3,(H,24,26)/t20-/m1/s1",SRJKCVHWIDFUBO-HXUWFJFHSA-N,C23H32N2O3,384.2413,DTXSID40150235,DTXSID40150235,Compound_5103,Spectra_5103
5104,NULL,CAS_RN: NULL,FUB-NPB-22,O=C(OC1=C(N=CC=C2)C2=CC=C1)C3=NN(CC4=CC=C(F)C=C4)C5=C3C=CC=C5 ,"1S/C24H16FN3O2/c25-18-12-10-16(11-13-18)15-28-20-8-2-1-7-19(20)23(27-28)24(29)30-21-9-3-5-17-6-4-14-26-22(17)21/h1-14H,15H2",NYHGKZZRRCVGAU-UHFFFAOYSA-N,C24H16FN3O2,397.1227,DTXSID00874364,DTXSID00874364,Compound_5104,Spectra_5104
5105,106505902,CAS_RN: 106505-90-2,Boldenone cypionate,CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)C=CC35C,"InChI=1S/C27H38O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h13,15,17-18,21-24H,3-12,14,16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1",QPMSXPMLTYTHGM-ZLQWOROUSA-N,C27H38O3,410.2821,DTXSID70228491,DTXSID70228491,Compound_5105,Spectra_5105
5106,1838134169,CAS_RN: 1838134-16-9,5-Fluoro ADB,CC(C)(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF,"InChI=1S/C20H28FN3O3/c1-20(2,3)17(19(26)27-4)22-18(25)16-14-10-6-7-11-15(14)24(23-16)13-9-5-8-12-21/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3,(H,22,25)/t17-/m0/s1",PWEKNGSNNAKWBL-KRWDZBQOSA-N,C20H28FN3O3,377.2115,DTXSID30658735,DTXSID30658735,Compound_5106,Spectra_5106
5107,NULL,CAS_RN: NULL,"3-Desoxy-3,4-methylenedioxy pyrovalerone",O=C(C(CCC)N1CCCC1)C2=CC(CCO3)=C3C=C2.Cl ,"InChI=1S/C17H23NO2.ClH/c1-2-5-15(18-9-3-4-10-18)17(19)14-6-7-16-13(12-14)8-11-20-16;/h6-7,12,15H,2-5,8-11H2,1H3;1H",QFLYTIMBIKERSI-UHFFFAOYSA-N,C17H23NO2.ClH,309.1496,-,-,Compound_5107,Spectra_5107
5108,1445569016,CAS_RN: 1445569-01-6,"4,4'-Dimethylaminorex",CC1C(OC(=N1)N)C2=CC=C(C=C2)C,"InChI=1S/C11H14N2O/c1-7-3-5-9(6-4-7)10-8(2)13-11(12)14-10/h3-6,8,10H,1-2H3,(H2,12,13)",NPILLHMQNMXXTL-UHFFFAOYSA-N,C11H14N2O,190.1106,-,-,Compound_5108,Spectra_5108
5109,NULL,CAS_RN: NULL,4-Chloromethcathinone,CC(C(=O)C1=CC=C(C=C1)Cl)NC,"InChI=1S/C10H12ClNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3",UEJBEYOXRNGPEI-UHFFFAOYSA-N,C10H12ClNO,197.0607,-,-,Compound_5109,Spectra_5109
5110,NULL,CAS_RN: NULL,5-EAPB,CCNC(C)CC1=CC2=C(C=C1)OC=C2,"InChI=1S/C13H17NO/c1-3-14-10(2)8-11-4-5-13-12(9-11)6-7-15-13/h4-7,9-10,14H,3,8H2,1-2H3",ZBZDDOARNPAMSP-UHFFFAOYSA-N,C13H17NO,203.1310,-,-,Compound_5110,Spectra_5110
5111,259869551,CAS_RN: 259869-55-1,JWH-133,CCCC(C)(C)C1=CC2=C(C=C1)C3CC(=CCC3C(O2)(C)C)C,"InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1",YSBFLLZNALVODA-RBUKOAKNSA-N,C22H32O,312.2453,DTXSID50465988,DTXSID50465988,Compound_5111,Spectra_5111
5112,NULL,CAS_RN: NULL,bk-2C-B,COC1=CC(=C(C=C1C(=O)CN)OC)Br,"InChI=1S/C10H12BrNO3/c1-14-9-4-7(11)10(15-2)3-6(9)8(13)5-12/h3-4H,5,12H2,1-2H3",HFYJGAIOBIDRPX-UHFFFAOYSA-N,C10H12BrNO3,273.0001,-,-,Compound_5112,Spectra_5112
5113,137252256,CAS_RN: 137252-25-6,HU-331,CCCCCC1=CC(=O)C(=C(C1=O)O)C2C=C(CCC2C(=C)C)C,"InChI=1S/C21H28O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,24H,2,5-10H2,1,3-4H3/t16-,17+/m0/s1",WDXXEUARVHTWQF-DLBZAZTESA-N,C21H28O3,328.2038,DTXSID80163804,DTXSID80163804,Compound_5113,Spectra_5113
5114,NULL,CAS_RN: NULL,5-Fluoro SDB-005,O=C(OC1=C(C=CC=C2)C2=CC=C1)C3=NN(CCCCCF)C4=CC=CC=C43,"InChI=1S/C23H21FN2O2/c24-15-6-1-7-16-26-20-13-5-4-12-19(20)22(25-26)23(27)28-21-14-8-10-17-9-2-3-11-18(17)21/h2-5,8-14H,1,6-7,15-16H2",FNMFGMMHNFDPNT-UHFFFAOYSA-N,C23H21FN2O2,376.1587,DTXSID40725427,DTXSID40725427,Compound_5114,Spectra_5114
5115,NULL,CAS_RN: NULL,4-Methoxy-α-pyrrolidinobutiophenone,COC1=CC=C(C(C(N2CCCC2)CC)=O)C=C1.Cl ,"1S/C15H21NO2.ClH/c1-3-14(16-10-4-5-11-16)15(17)12-6-8-13(18-2)9-7-12;/h6-9,14H,3-5,10-11H2,1-2H3;1H",NBEWESBOXOPWLE-UHFFFAOYSA-N,C15H21NO2.ClH,283.1339,-,-,Compound_5115,Spectra_5115
5116,612526406,CAS_RN: 612526-40-6,Flubromazolam,CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=C4F,"InChI=1S/C17H12BrFN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3",VXGSZBZQCBNUIP-UHFFFAOYSA-N,C17H12BrFN4,370.0229,-,-,Compound_5116,Spectra_5116
5117,NULL,CAS_RN: NULL,4-Fluoro PV8,CCCCCC(C(=O)C1=CC=C(C=C1)F)N2CCCC2,"InChI=1S/C17H24FNO/c1-2-3-4-7-16(19-12-5-6-13-19)17(20)14-8-10-15(18)11-9-14/h8-11,16H,2-7,12-13H2,1H3",YAFFHHPPOAYLLA-UHFFFAOYSA-N,C17H24FNO,277.1842,-,-,Compound_5117,Spectra_5117
5118,24622615,CAS_RN: 24622-61-5,"3,4-Methylenedioxy-α-pyrrolidinohexanophenone",CCCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3,"InChI=1S/C17H23NO3/c1-2-3-6-14(18-9-4-5-10-18)17(19)13-7-8-15-16(11-13)21-12-20-15/h7-8,11,14H,2-6,9-10,12H2,1H3",OBLFRFGUZZRECT-UHFFFAOYSA-N,C17H23NO3,289.1678,-,-,Compound_5118,Spectra_5118
5119,NULL,CAS_RN: NULL,MMB-2201,CC(C)C(C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CCCCCF,"InChI=1S/C20H27FN2O3/c1-14(2)18(20(25)26-3)22-19(24)16-13-23(12-8-4-7-11-21)17-10-6-5-9-15(16)17/h5-6,9-10,13-14,18H,4,7-8,11-12H2,1-3H3,(H,22,24)/t18-/m0/s1",JFXASAFVUQVGEW-SFHVURJKSA-N,C20H27FN2O3,362.2006,-,-,Compound_5119,Spectra_5119
5120,NULL,CAS_RN: NULL,AKB48 N-(4-fluorobenzyl) analog,C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CC6=CC=C(C=C6)F,"InChI=1S/C25H26FN3O/c26-20-7-5-16(6-8-20)15-29-22-4-2-1-3-21(22)23(28-29)24(30)27-25-12-17-9-18(13-25)11-19(10-17)14-25/h1-8,17-19H,9-15H2,(H,27,30)",MWBHSNBPUSKVDD-UHFFFAOYSA-N,C25H26FN3O,403.2060,-,-,Compound_5120,Spectra_5120
5121,910376395,CAS_RN: 910376-39-5,PF-03550096,CC(C)(C)C(C(=O)N)NC(=O)N1C2=CC=CC=C2N(C1=O)CCC(C)(C)O,"InChI=1S/C19H28N4O4/c1-18(2,3)14(15(20)24)21-16(25)23-13-9-7-6-8-12(13)22(17(23)26)11-10-19(4,5)27/h6-9,14,27H,10-11H2,1-5H3,(H2,20,24)(H,21,25)/t14-/m1/s1",GGNIFXBIJCNXCT-CQSZACIVSA-N,C19H28N4O4,376.2111,-,-,Compound_5121,Spectra_5121
5122,NULL,CAS_RN: NULL,EG 018,CCCCCN1C2=C(C=C(C=C2)C(=O)C3=CC=CC4=CC=CC=C43)C5=CC=CC=C51,"InChI=1S/C28H25NO/c1-2-3-8-18-29-26-15-7-6-13-23(26)25-19-21(16-17-27(25)29)28(30)24-14-9-11-20-10-4-5-12-22(20)24/h4-7,9-17,19H,2-3,8,18H2,1H3",FJMMDJDPNLZYLA-UHFFFAOYSA-N,C28H25NO,391.1936,-,-,Compound_5122,Spectra_5122
5123,NULL,CAS_RN: NULL,4-Methyl-α-ethylaminopentiophenone,CCCC(C(=O)C1=CC=C(C=C1)C)NCC,"InChI=1S/C14H21NO/c1-4-6-13(15-5-2)14(16)12-9-7-11(3)8-10-12/h7-10,13,15H,4-6H2,1-3H3",IKIANZXWCBSIGA-UHFFFAOYSA-N,C14H21NO,219.1623,-,-,Compound_5123,Spectra_5123
5124,2894680,CAS_RN: 2894-68-0,Diclazepam,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3Cl,"InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3",VPAYQWRBBOGGPY-UHFFFAOYSA-N,C16H12Cl2N2O,318.0327,-,-,Compound_5124,Spectra_5124
5125,1445579792,CAS_RN: 1445579-79-2,5-Fluoro NPB-22,C1=CC=C2C(=C1)C(=NN2CCCCCF)C(=O)OC3=CC=CC4=C3N=CC=C4,"InChI=1S/C22H20FN3O2/c23-13-4-1-5-15-26-18-11-3-2-10-17(18)21(25-26)22(27)28-19-12-6-8-16-9-7-14-24-20(16)19/h2-3,6-12,14H,1,4-5,13,15H2",DZNDVBLSHUYZLI-UHFFFAOYSA-N,C22H20FN3O2,377.1540,-,-,Compound_5125,Spectra_5125
5126,NULL,CAS_RN: NULL,FUB-144,CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CC4=CC=C(C=C4)F)C,"InChI=1S/C23H24FNO/c1-22(2)21(23(22,3)4)20(26)18-14-25(19-8-6-5-7-17(18)19)13-15-9-11-16(24)12-10-15/h5-12,14,21H,13H2,1-4H3",UXOFEILQVZFLRH-UHFFFAOYSA-N,C23H24FNO,349.1842,-,-,Compound_5126,Spectra_5126
5127,1427325492,CAS_RN: 1427325-49-2,JWH 018 6-methoxyindole analog,CCCCCN1C=C(C2=C1C=C(C=C2)OC)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C25H25NO2/c1-3-4-7-15-26-17-23(21-14-13-19(28-2)16-24(21)26)25(27)22-12-8-10-18-9-5-6-11-20(18)22/h5-6,8-14,16-17H,3-4,7,15H2,1-2H3",LQWPINYSBSBWIN-UHFFFAOYSA-N,C25H25NO2,371.1885,-,-,Compound_5127,Spectra_5127
5128,NULL,CAS_RN: NULL,MA-CHMINACA,CC(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3,"InChI=1S/C21H29N3O3/c1-14(2)18(21(26)27-3)22-20(25)19-16-11-7-8-12-17(16)24(23-19)13-15-9-5-4-6-10-15/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3,(H,22,25)",CRGGXDSTBHQLKJ-UHFFFAOYSA-N,C21H29N3O3,371.2209,-,-,Compound_5128,Spectra_5128
5129,NULL,CAS_RN: NULL,"(+/-) Win 55,212",CC1=C(C2=C3N1C(COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65,"InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3",HQVHOQAKMCMIIM-UHFFFAOYSA-N,C27H26N2O3,426.1943,-,-,Compound_5129,Spectra_5129
5130,NULL,CAS_RN: NULL,5-Fluoropentylindole,FCCCCCN1C=CC2=CC=CC=C21,"InChI=1S/C13H16FN/c14-9-4-1-5-10-15-11-8-12-6-2-3-7-13(12)15/h2-3,6-8,11H,1,4-5,9-10H2",CRRVPRNYXWCQPP-UHFFFAOYSA-N,C13H16FN,205.1267,-,-,Compound_5130,Spectra_5130
5131,162934738,CAS_RN: 162934-73-8,JWH-030,CCCCCN1C=CC(=C1)C(=O)C2=CC=CC3=CC=CC=C32,"InChI=1S/C20H21NO/c1-2-3-6-13-21-14-12-17(15-21)20(22)19-11-7-9-16-8-4-5-10-18(16)19/h4-5,7-12,14-15H,2-3,6,13H2,1H3",VPBJQDBKZSHCPC-UHFFFAOYSA-N,C20H21NO,291.1623,-,-,Compound_5131,Spectra_5131
5132,1451385651,CAS_RN: 1451385-65-1,4-Fluoropentylindole,CC(F)CCCN1C=CC2=CC=CC=C21,"InChI=1S/C13H16FN/c1-11(14)5-4-9-15-10-8-12-6-2-3-7-13(12)15/h2-3,6-8,10-11H,4-5,9H2,1H3",KBLOSQQBEUFJES-UHFFFAOYSA-N,C13H16FN,205.1267,-,-,Compound_5132,Spectra_5132
5133,1427325618,CAS_RN: 1427325-61-8,JWH 073 2-methylnaphthyl analog,CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=C(C=CC4=CC=CC=C43)C,"InChI=1S/C24H23NO/c1-3-4-15-25-16-21(20-11-7-8-12-22(20)25)24(26)23-17(2)13-14-18-9-5-6-10-19(18)23/h5-14,16H,3-4,15H2,1-2H3",DRPAIIWSIJRPFH-UHFFFAOYSA-N,C24H23NO,341.1780,-,-,Compound_5133,Spectra_5133
5134,NULL,CAS_RN: NULL,2-Fluoropentylindole,CCCC(F)CN1C=CC2=CC=CC=C21,"InChI=1S/C13H16FN/c1-2-5-12(14)10-15-9-8-11-6-3-4-7-13(11)15/h3-4,6-9,12H,2,5,10H2,1H3",SPWGOILFUYHPLW-UHFFFAOYSA-N,C13H16FN,205.1267,-,-,Compound_5134,Spectra_5134
5135,NULL,CAS_RN: NULL,MDMA Methylene homolog,CC(CC1=CC2=C(C=C1)OCO2)CNC,"InChI=1S/C12H17NO2/c1-9(7-13-2)5-10-3-4-11-12(6-10)15-8-14-11/h3-4,6,9,13H,5,7-8H2,1-2H3",OUDAACSONIJLOT-UHFFFAOYSA-N,C12H17NO2,207.1259,-,-,Compound_5135,Spectra_5135
5136,NULL,CAS_RN: NULL,α-Pyrrolidinobutiothiophenone,O=C(C(CC)N1CCCC1)C2=CC=CS2.Cl ,"InChI=1S/C12H17NOS.ClH/c1-2-10(13-7-3-4-8-13)12(14)11-6-5-9-15-11;/h5-6,9-10H,2-4,7-8H2,1H3;1H",BKXIDTGPFNFYTD-UHFFFAOYSA-N,C12H17NOS.ClH,259.0798,-,-,Compound_5136,Spectra_5136
5137,NULL,CAS_RN: NULL,4-Ethylethcathinone,CCC1=CC=C(C=C1)C(=O)C(C)NCC,"InChI=1S/C13H19NO/c1-4-11-6-8-12(9-7-11)13(15)10(3)14-5-2/h6-10,14H,4-5H2,1-3H3",FAXVCSOMTSWQNT-UHFFFAOYSA-N,C13H19NO,205.1467,DTXSID70472432,DTXSID70472432,Compound_5137,Spectra_5137
5138,NULL,CAS_RN: NULL,NM-2201,C1=CC=C2C(=C1)C=CC=C2OC(=O)C3=CN(C4=CC=CC=C43)CCCCCF,"InChI=1S/C24H22FNO2/c25-15-6-1-7-16-26-17-21(20-12-4-5-13-22(20)26)24(27)28-23-14-8-10-18-9-2-3-11-19(18)23/h2-5,8-14,17H,1,6-7,15-16H2",PRGFSQYZCKCBQO-UHFFFAOYSA-N,C24H22FNO2,375.1635,-,-,Compound_5138,Spectra_5138
5139,NULL,CAS_RN: NULL,AM2201 Benzimidazole analog,O=C(C1=NC2=C(C=CC=C2)N1CCCCCF)C3=CC=CC4=CC=CC=C43 ,"InChI=1S/C23H21FN2O/c24-15-6-1-7-16-26-21-14-5-4-13-20(21)25-23(26)22(27)19-12-8-10-17-9-2-3-11-18(17)19/h2-5,8-14H,1,6-7,15-16H2",KUESSZMROAFKQJ-UHFFFAOYSA-N,C23H21FN2O,360.1638,-,-,Compound_5139,Spectra_5139
5140,92546,CAS_RN: 92-54-6,Phenylpiperazine,C1CN(CCN1)C2=CC=CC=C2,"InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2",YZTJYBJCZXZGCT-UHFFFAOYSA-N,C10H14N2,162.1157,-,-,Compound_5140,Spectra_5140
5141,1883284943,CAS_RN: 1883284-94-3,FDU-PB-22,C1=CC=C2C(=C1)C=CC=C2OC(=O)C3=CN(C4=CC=CC=C43)CC5=CC=C(C=C5)F,"InChI=1S/C26H18FNO2/c27-20-14-12-18(13-15-20)16-28-17-23(22-9-3-4-10-24(22)28)26(29)30-25-11-5-7-19-6-1-2-8-21(19)25/h1-15,17H,16H2",RCEKSVIFQKKFLS-UHFFFAOYSA-N,C26H18FNO2,395.1322,-,-,Compound_5141,Spectra_5141
5142,NULL,CAS_RN: NULL,AM2201 8-Quinolinyl carboxamide,O=C(NC1=C(N=CC=C2)C2=CC=C1)C3=CN(CCCCCF)C4=C3C=CC=C4 ,"InChI=1S/C23H22FN3O/c24-13-4-1-5-15-27-16-19(18-10-2-3-12-21(18)27)23(28)26-20-11-6-8-17-9-7-14-25-22(17)20/h2-3,6-12,14,16H,1,4-5,13,15H2,(H,26,28)",FIWJUBZDMCCWRU-UHFFFAOYSA-N,C23H22FN3O,375.1747,-,-,Compound_5142,Spectra_5142
5143,1800101603,CAS_RN: 1800101-60-3,5-Fluoro AB-PINACA,CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF,"InChI=1S/C18H25FN4O2/c1-12(2)15(17(20)24)21-18(25)16-13-8-4-5-9-14(13)23(22-16)11-7-3-6-10-19/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H2,20,24)(H,21,25)/t15-/m0/s1",WCBYXIBEPFZUBG-HNNXBMFYSA-N,C18H25FN4O2,348.1962,DTXSID80747209,DTXSID80747209,Compound_5143,Spectra_5143
5144,NULL,CAS_RN: NULL,30C-NBOMe,COC1=CC(=CC(=C1OC)OC)CNCCC2=CC(=C(C=C2OC)Cl)OC,"InChI=1S/C20H26ClNO5/c1-23-16-11-15(21)17(24-2)10-14(16)6-7-22-12-13-8-18(25-3)20(27-5)19(9-13)26-4/h8-11,22H,6-7,12H2,1-5H3",ZQYYVTABADQBTJ-UHFFFAOYSA-N,C20H26ClNO5,395.1500,-,-,Compound_5144,Spectra_5144
5145,157115850,CAS_RN: 157115-85-0,Noopept,CCOC(=O)CNC(=O)C1CCCN1C(=O)CC2=CC=CC=C2,"InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)/t14-/m0/s1",PJNSMUBMSNAEEN-AWEZNQCLSA-N,C17H22N2O4,318.1580,-,-,Compound_5145,Spectra_5145
5146,NULL,CAS_RN: NULL,2C-TFM,COC1=CC(=C(C=C1CCN)OC)C(F)(F)F,"InChI=1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3",LYXGNMLWYONZID-UHFFFAOYSA-N,C11H14F3NO2,249.0977,-,-,Compound_5146,Spectra_5146
5147,1364933629,CAS_RN: 1364933-62-9,5-Fluoro JWH 018 adamantyl analog,C1C2CC3CC1CC(C2)(C3)C(=O)C4=CN(C5=CC=CC=C54)CCCCCF,"InChI=1S/C24H30FNO/c25-8-4-1-5-9-26-16-21(20-6-2-3-7-22(20)26)23(27)24-13-17-10-18(14-24)12-19(11-17)15-24/h2-3,6-7,16-19H,1,4-5,8-15H2",WBLLMFXPGHZFFP-UHFFFAOYSA-N,C24H30FNO,367.2311,-,-,Compound_5147,Spectra_5147
5148,1445583481,CAS_RN: 1445583-48-1,ADBICA,CCCCCN1C=C(C2=CC=CC=C21)C(=O)NC(C(=O)N)C(C)(C)C,"InChI=1S/C20H29N3O2/c1-5-6-9-12-23-13-15(14-10-7-8-11-16(14)23)19(25)22-17(18(21)24)20(2,3)4/h7-8,10-11,13,17H,5-6,9,12H2,1-4H3,(H2,21,24)(H,22,25)",IXUYMXAKKYWKRG-UHFFFAOYSA-N,C20H29N3O2,343.2260,-,-,Compound_5148,Spectra_5148
5149,NULL,CAS_RN: NULL,α-Ethylaminopentiophenone,CCCC(C(=O)C1=CC=CC=C1)NCC,"InChI=1S/C13H19NO/c1-3-8-12(14-4-2)13(15)11-9-6-5-7-10-11/h5-7,9-10,12,14H,3-4,8H2,1-2H3",QQAHEGDXEXIQPR-UHFFFAOYSA-N,C13H19NO,205.1467,DTXSID30426077,DTXSID30426077,Compound_5149,Spectra_5149
5150,NULL,CAS_RN: NULL,MDDMA,CC(CC1=CC2=C(C=C1)OCO2)N(C)C,"InChI=1S/C12H17NO2/c1-9(13(2)3)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9H,6,8H2,1-3H3",JEJGUIDNYBAPGN-UHFFFAOYSA-N,C12H17NO2,207.1259,-,-,Compound_5150,Spectra_5150
5151,NULL,CAS_RN: NULL,5-MAPB,CC(CC1=CC2=C(C=C1)OC=C2)NC,"InChI=1S/C12H15NO/c1-9(13-2)7-10-3-4-12-11(8-10)5-6-14-12/h3-6,8-9,13H,7H2,1-2H3",ZOVRTIPCNFERHY-UHFFFAOYSA-N,C12H15NO,189.1154,-,-,Compound_5151,Spectra_5151
5152,1034113,CAS_RN: 1034-11-3,"1,4-Dibenzylpiperazine",C1CN(CCN1CC2=CC=CC=C2)CC3=CC=CC=C3,"InChI=1S/C18H22N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-10H,11-16H2",YPUGLZQRXQQCSX-UHFFFAOYSA-N,C18H22N2,266.1783,-,-,Compound_5152,Spectra_5152
5153,NULL,CAS_RN: NULL,3-Methylethcathinone,CCNC(C)C(=O)C1=CC(=CC=C1)C,"InChI=1S/C12H17NO/c1-4-13-10(3)12(14)11-7-5-6-9(2)8-11/h5-8,10,13H,4H2,1-3H3",GEKLDGQKEZAPFZ-UHFFFAOYSA-N,C12H17NO,191.1310,-,-,Compound_5153,Spectra_5153
5154,NULL,CAS_RN: NULL,Deschloro-N-ethyl-ketamine,O=C1CCCCC1(C2=CC=CC=C2)NCC.Cl ,"InChI=1S/C14H19NO.ClH/c1-2-15-14(11-7-6-10-13(14)16)12-8-4-3-5-9-12;/h3-5,8-9,15H,2,6-7,10-11H2,1H3;1H",JWRSSLUSBSLMIT-UHFFFAOYSA-N,C14H19NO.ClH,253.1233,DTXSID40620266,DTXSID40620266,Compound_5154,Spectra_5154
5155,NULL,CAS_RN: NULL,2-Methylmethcathinone,CC1=CC=CC=C1C(=O)C(C)NC,"InChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-7,9,12H,1-3H3",PRGXFAWAMOFULD-UHFFFAOYSA-N,C11H15NO,177.1154,-,-,Compound_5155,Spectra_5155
5156,NULL,CAS_RN: NULL,"3,4-Methylenedioxy-5-methylethcathinone",CCNC(C)C(=O)C1=CC(=C2C(=C1)OCO2)C,"InChI=1S/C13H17NO3/c1-4-14-9(3)12(15)10-5-8(2)13-11(6-10)16-7-17-13/h5-6,9,14H,4,7H2,1-3H3",YCLKQJDSTUZDKJ-UHFFFAOYSA-N,C13H17NO3,235.1208,-,-,Compound_5156,Spectra_5156
5157,NULL,CAS_RN: NULL,"2,3-Dimethylmethcathinone",CC1=CC=CC(=C1C)C(=O)C(C)NC,"InChI=1S/C12H17NO/c1-8-6-5-7-11(9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3",APVRHNHXZXFDLN-UHFFFAOYSA-N,C12H17NO,191.1310,-,-,Compound_5157,Spectra_5157
5158,38212305,CAS_RN: 38212-30-5,1-(4-Methoxyphenyl)piperazine,COC1=CC=C(C=C1)N2CCNCC2,"InChI=1S/C11H16N2O/c1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3",MRDGZSKYFPGAKP-UHFFFAOYSA-N,C11H16N2O,192.1263,-,-,Compound_5158,Spectra_5158
5159,864445374,CAS_RN: 864445-37-4,JWH-167,CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3,"InChI=1S/C21H23NO/c1-2-3-9-14-22-16-19(18-12-7-8-13-20(18)22)21(23)15-17-10-5-4-6-11-17/h4-8,10-13,16H,2-3,9,14-15H2,1H3",AMCPOEOUXQWESI-UHFFFAOYSA-N,C21H23NO,305.1780,-,-,Compound_5159,Spectra_5159
5160,57413431,CAS_RN: 57413-43-1,Ethylphenidate,CCOC(=O)C(C1CCCCN1)C2=CC=CC=C2,"InChI=1S/C15H21NO2/c1-2-18-15(17)14(12-8-4-3-5-9-12)13-10-6-7-11-16-13/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3",AIVSIRYZIBXTMM-UHFFFAOYSA-N,C15H21NO2,247.1572,-,-,Compound_5160,Spectra_5160
5161,NULL,CAS_RN: NULL,DPT,CCCN(CCC)CCC1=CNC2=CC=CC=C21,"InChI=1S/C16H24N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h5-8,13,17H,3-4,9-12H2,1-2H3",BOOQTIHIKDDPRW-UHFFFAOYSA-N,C16H24N2,244.1939,-,-,Compound_5161,Spectra_5161
5162,NULL,CAS_RN: NULL,Bromo-dragonFLY,CC(CC1=C2C=COC2=C(C3=C1OC=C3)Br)N,"InChI=1S/C13H12BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h2-5,7H,6,15H2,1H3",GIKPTWKWYXCBEC-UHFFFAOYSA-N,C13H12BrNO2,293.0051,DTXSID30183138,DTXSID30183138,Compound_5162,Spectra_5162
5163,NULL,CAS_RN: NULL,4-Methoxymethamphetamine,CC(CC1=CC=C(C=C1)OC)NC,"InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3",UGFMBZYKVQSQFX-UHFFFAOYSA-N,C11H17NO,179.1310,-,-,Compound_5163,Spectra_5163
5164,NULL,CAS_RN: NULL,Isopentedrone,CCCC(=O)C(C1=CC=CC=C1)NC,"InChI=1S/C12H17NO/c1-3-7-11(14)12(13-2)10-8-5-4-6-9-10/h4-6,8-9,12-13H,3,7H2,1-2H3",ILGRTMNCRBDXBI-UHFFFAOYSA-N,C12H17NO,191.1310,-,-,Compound_5164,Spectra_5164
5165,109555875,CAS_RN: 109555-87-5,1'-Naphthoyl indole,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CNC4=CC=CC=C43,"InChI=1S/C19H13NO/c21-19(17-12-20-18-11-4-3-9-15(17)18)16-10-5-7-13-6-1-2-8-14(13)16/h1-12,20H",QIXQGVQLBPQVOR-UHFFFAOYSA-N,C19H13NO,271.0997,-,-,Compound_5165,Spectra_5165
5166,NULL,CAS_RN: NULL,MMAI,CC1=C(C=C2CC(CC2=C1)N)OC,"InChI=1S/C11H15NO/c1-7-3-8-4-10(12)5-9(8)6-11(7)13-2/h3,6,10H,4-5,12H2,1-2H3",JLESVLCTIOAHPT-UHFFFAOYSA-N,C11H15NO,177.1154,-,-,Compound_5166,Spectra_5166
5167,NULL,CAS_RN: NULL,MBZP,CN1CCN(CC1)CC2=CC=CC=C2,"InChI=1S/C12H18N2/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3",MLJOKPBESJWYGL-UHFFFAOYSA-N,C12H18N2,190.1470,-,-,Compound_5167,Spectra_5167
5168,28289307,CAS_RN: 28289-30-7,4-Methyl-α-ethyltryptamine,CCC(CC1=CNC2=CC=CC(=C21)C)N,"InChI=1S/C13H18N2/c1-3-11(14)7-10-8-15-12-6-4-5-9(2)13(10)12/h4-6,8,11,15H,3,7,14H2,1-2H3",XKHCIOVNXOVPIK-UHFFFAOYSA-N,C13H18N2,202.1470,-,-,Compound_5168,Spectra_5168
5169,112726666,CAS_RN: 112726-66-6,Benocyclidine,C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4,"InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2",RGSVXQJPSWZXOP-UHFFFAOYSA-N,C19H25NS,299.1708,DTXSID10433522,DTXSID10433522,Compound_5169,Spectra_5169
5170,NULL,CAS_RN: NULL,"2,4,6-Trimethoxyamphetamine",CC(CC1=C(C=C(C=C1OC)OC)OC)N,"InChI=1S/C12H19NO3/c1-8(13)5-10-11(15-3)6-9(14-2)7-12(10)16-4/h6-8H,5,13H2,1-4H3",DDGNOUVDFKXADP-UHFFFAOYSA-N,C12H19NO3,225.1365,-,-,Compound_5170,Spectra_5170
5171,NULL,CAS_RN: NULL,Propylhexedrine,CC(CC1CCCCC1)NC,"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3",JCRIVQIOJSSCQD-UHFFFAOYSA-N,C10H21N,155.1674,-,-,Compound_5171,Spectra_5171
5172,NULL,CAS_RN: NULL,25I-NBOMe imine analog,COC1=C(CC/N=C/C2=C(OC)C=CC=C2)C=C(OC)C(I)=C1,"InChI=1S/C18H20INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-12H,8-9H2,1-3H3/b20-12+",XFKJLNFJWQOJQL-UDWIEESQSA-N,C18H20INO3,425.0488,-,-,Compound_5172,Spectra_5172
5173,895155256,CAS_RN: 895155-25-6,AB-005,CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CC4CCCCN4C)C,"InChI=1S/C23H32N2O/c1-22(2)21(23(22,3)4)20(26)18-15-25(19-12-7-6-11-17(18)19)14-16-10-8-9-13-24(16)5/h6-7,11-12,15-16,21H,8-10,13-14H2,1-5H3",MOBWRRIAIHYXLB-UHFFFAOYSA-N,C23H32N2O,352.2515,-,-,Compound_5173,Spectra_5173
5174,NULL,CAS_RN: NULL,Triclabendazole sulfone,CS(=O)(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl,"InChI=1S/C14H9Cl3N2O3S/c1-23(20,21)14-18-9-5-8(16)12(6-10(9)19-14)22-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)",ZEIHWBIRYIXBSV-UHFFFAOYSA-N,C14H9Cl3N2O3S,389.9399,-,-,Compound_5174,Spectra_5174
5175,100648133,CAS_RN: 100648-13-3,Triclabendazole sulfoxide,CS(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl,"InChI=1S/C14H9Cl3N2O2S/c1-22(20)14-18-9-5-8(16)12(6-10(9)19-14)21-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)",GABQPFWIQFRJSE-UHFFFAOYSA-N,C14H9Cl3N2O2S,373.9450,-,-,Compound_5175,Spectra_5175
5176,27885923,CAS_RN: 27885-92-3,Imidocarb,C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4,"InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)",SCEVFJUWLLRELN-UHFFFAOYSA-N,C19H20N6O,348.1699,-,-,Compound_5176,Spectra_5176
5177,53003104,CAS_RN: 53003-10-4,Salinomycin,CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)O,"InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1",KQXDHUJYNAXLNZ-XQSDOZFQSA-N,C42H70O11,750.4918,-,-,Compound_5177,Spectra_5177
5178,NULL,CAS_RN: NULL,Nile blue,CCN(CC)C1=CC2=C(C=C1)N=C3C4=CC=CC=C4C(=[NH2+])C=C3O2,"InChI=1S/C20H19N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12,21H,3-4H2,1-2H3/p+1",YQSIDWSTCJNDPD-UHFFFAOYSA-O,C20H19N3O,317.1528,DTXSID8057855,DTXSID8057855,Compound_5178,Spectra_5178
5179,NULL,CAS_RN: NULL,N'-{[(4-Chloroanilino)carbonyl]oxy}-5-nitrothiophene-3-carboximidamide,c1cc(ccc1Cl)NC(=O)ONC(=N)c1cc(N(=O)=O)sc1,"InChI=1S/C12H9ClN4O4S/c13-8-1-3-9(4-2-8)15-12(18)21-16-11(14)7-5-10(17(19)20)22-6-7/h1-6H,(H2,14,16)(H,15,18)",XXKWFJVXSGVNRV-UHFFFAOYSA-N,C12H9ClN4O4S,340.0033,-,-,Compound_5179,Spectra_5179
5180,NULL,CAS_RN: NULL,Victoria blue B,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[NH+]C3=CC=CC=C3)C4=CC=CC=C24)C5=CC=C(C=C5)N(C)C,"InChI=1S/C33H31N3/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26/h5-23H,1-4H3/p+1",DBBPLAJYLIMROH-UHFFFAOYSA-O,C33H31N3,469.2518,-,-,Compound_5180,Spectra_5180
5181,NULL,CAS_RN: NULL,"2-[6-(1,3-Dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)-2-pyridyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione",C1C=CCC2C1C(=O)N(C2=O)C3=NC(=CC=C3)N4C(=O)C5CC=CCC5C4=O,"InChI=1S/C21H19N3O4/c25-18-12-6-1-2-7-13(12)19(26)23(18)16-10-5-11-17(22-16)24-20(27)14-8-3-4-9-15(14)21(24)28/h1-5,10-15H,6-9H2",LKYSFJAHZIMQCE-UHFFFAOYSA-N,C21H19N3O4,377.1376,-,-,Compound_5181,Spectra_5181
5182,NULL,CAS_RN: NULL,"1-(4-Chlorophenyl)-3,3-bis(methylthio)prop-2-en-1-one",CSC(=CC(=O)C1=CC=C(C=C1)Cl)SC,"InChI=1S/C11H11ClOS2/c1-14-11(15-2)7-10(13)8-3-5-9(12)6-4-8/h3-7H,1-2H3",GPYHXBMRTUGLQA-UHFFFAOYSA-N,C11H11ClOS2,257.9940,-,-,Compound_5182,Spectra_5182
5183,75369618,CAS_RN: 75369-61-8,5-Hydroxyflunixin,CC1=C(C=CC=C1NC2=NC=C(C=C2C(=O)O)O)C(F)(F)F,"InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22)",JSXNJGKWSWRIGA-UHFFFAOYSA-N,C14H11F3N2O3,312.0722,DTXSID80166214,DTXSID80166214,Compound_5183,Spectra_5183
5184,16687608,CAS_RN: 16687-60-8,"5-(4-Nitrophenyl)-2H-1,2,3,4-tetraazole",c1cc(ccc1c1n[nH]nn1)N(=O)=O,"InChI=1S/C7H5N5O2/c13-12(14)6-3-1-5(2-4-6)7-8-10-11-9-7/h1-4H,(H,8,9,10,11)",MIUOBAHGBPSRKY-UHFFFAOYSA-N,C7H5N5O2,191.0443,DTXSID70439308,DTXSID70439308,Compound_5184,Spectra_5184
5185,57775298,CAS_RN: 57775-29-8,Carazolol,CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,"InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3",BQXQGZPYHWWCEB-UHFFFAOYSA-N,C18H22N2O2,298.1681,-,-,Compound_5185,Spectra_5185
5186,NULL,CAS_RN: NULL,Methyl 2-({[4-(trifluoromethyl)pyrimidin-2-yl]thio}methyl)benzoate,COC(=O)C1=CC=CC=C1CSC2=NC=CC(=N2)C(F)(F)F,"InChI=1S/C14H11F3N2O2S/c1-21-12(20)10-5-3-2-4-9(10)8-22-13-18-7-6-11(19-13)14(15,16)17/h2-7H,8H2,1H3",SQWSKYQBBTVLAB-UHFFFAOYSA-N,C14H11F3N2O2S,328.0493,-,-,Compound_5186,Spectra_5186
5187,NULL,CAS_RN: NULL,"Methyl 3-({2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)thio]anilino}sulfonyl)thiophene-2-carboxylate",CC1=CSC2=C1N=CN=C2SC3=CC=CC=C3NS(=O)(=O)C4=C(SC=C4)C(=O)OC,"InChI=1S/C19H15N3O4S4/c1-11-9-28-17-15(11)20-10-21-18(17)29-13-6-4-3-5-12(13)22-30(24,25)14-7-8-27-16(14)19(23)26-2/h3-10,22H,1-2H3",CUXDHVBWOSQVNP-UHFFFAOYSA-N,C19H15N3O4S4,476.9945,-,-,Compound_5187,Spectra_5187
5188,NULL,CAS_RN: NULL,"N-Hexahydro[1,3]thiazolo[3,4-a]pyridin-3-ylidene-1,3-benzodioxol-5-amine",C1CCN2C(C1)CSC2=NC3=CC4=C(C=C3)OCO4,"InChI=1S/C14H16N2O2S/c1-2-6-16-11(3-1)8-19-14(16)15-10-4-5-12-13(7-10)18-9-17-12/h4-5,7,11H,1-3,6,8-9H2/b15-14-",SESNPWANOFSHCQ-PFONDFGASA-N,C14H16N2O2S,276.0932,-,-,Compound_5188,Spectra_5188
5189,NULL,CAS_RN: NULL,4-Benzhydryl-N-butyltetrahydropyrazine-1(2H)-carboxamide,CCCCNC(=O)N1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C22H29N3O/c1-2-3-14-23-22(26)25-17-15-24(16-18-25)21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21H,2-3,14-18H2,1H3,(H,23,26)",QRGYLEAVFDZUPV-UHFFFAOYSA-N,C22H29N3O,351.2311,-,-,Compound_5189,Spectra_5189
5190,NULL,CAS_RN: NULL,1-[2-Hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidine-4-carboxamide,Cc1ccc(c(c1)N(=O)=O)OCC(CN1CCC(CC1)C(=N)O)O,"InChI=1S/C16H23N3O5/c1-11-2-3-15(14(8-11)19(22)23)24-10-13(20)9-18-6-4-12(5-7-18)16(17)21/h2-3,8,12-13,20H,4-7,9-10H2,1H3,(H2,17,21)",SKRBYZSAQPFRPY-UHFFFAOYSA-N,C16H23N3O5,337.1638,-,-,Compound_5190,Spectra_5190
5191,117704253,CAS_RN: 117704-25-3,Doramectin,CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O,"InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1",QLFZZSKTJWDQOS-YDBLARSUSA-N,C50H74O14,898.5079,-,-,Compound_5191,Spectra_5191
5192,NULL,CAS_RN: NULL,4-[2-(2-Thienylcarbonyl)hydrazino]benzenesulfonamide,C1=CSC(=C1)C(=O)NNC2=CC=C(C=C2)S(=O)(=O)N,"InChI=1S/C11H11N3O3S2/c12-19(16,17)9-5-3-8(4-6-9)13-14-11(15)10-2-1-7-18-10/h1-7,13H,(H,14,15)(H2,12,16,17)",LGHRLRSRBFTNRZ-UHFFFAOYSA-N,C11H11N3O3S2,297.0242,-,-,Compound_5192,Spectra_5192
5193,16846245,CAS_RN: 16846-24-5,Josamycin,CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",XJSFLOJWULLJQS-NGVXBBESSA-N,C42H69NO15,827.4667,-,-,Compound_5193,Spectra_5193
5194,NULL,CAS_RN: NULL,3-(2-Chloro-6-fluorophenyl)-N'-(4-methoxyphenyl)-5-methyl-4-isoxazolecarbohydrazide,CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NNC3=CC=C(C=C3)OC,"InChI=1S/C18H15ClFN3O3/c1-10-15(17(23-26-10)16-13(19)4-3-5-14(16)20)18(24)22-21-11-6-8-12(25-2)9-7-11/h3-9,21H,1-2H3,(H,22,24)",RUVMGPPGNGPLHQ-UHFFFAOYSA-N,C18H15ClFN3O3,375.0786,-,-,Compound_5194,Spectra_5194
5195,NULL,CAS_RN: NULL,N-[4-(Cyanomethyl)phenyl]-N'-[4-(trifluoromethoxy)phenyl]urea,C1=CC(=CC=C1CC#N)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F,"InChI=1S/C16H12F3N3O2/c17-16(18,19)24-14-7-5-13(6-8-14)22-15(23)21-12-3-1-11(2-4-12)9-10-20/h1-8H,9H2,(H2,21,22,23)",QYYLHVQTGVJDOL-UHFFFAOYSA-N,C16H12F3N3O2,335.0882,-,-,Compound_5195,Spectra_5195
5196,NULL,CAS_RN: NULL,3-[(Anilinocarbonyl)amino]benzenesulfonamide,C1=CC=C(C=C1)NC(=O)NC2=CC(=CC=C2)S(=O)(=O)N,"InChI=1S/C13H13N3O3S/c14-20(18,19)12-8-4-7-11(9-12)16-13(17)15-10-5-2-1-3-6-10/h1-9H,(H2,14,18,19)(H2,15,16,17)",BXGWKSJDQKSXDR-UHFFFAOYSA-N,C13H13N3O3S,291.0678,DTXSID30191591,DTXSID30191591,Compound_5196,Spectra_5196
5197,NULL,CAS_RN: NULL,"N'-[(2-Methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-5-(2-pyridinyl)-2-thiophenesulfonohydrazide",CC1=C(N2C=CC=CC2=N1)C(=O)NNS(=O)(=O)C3=CC=C(S3)C4=CC=CC=N4,"InChI=1S/C18H15N5O3S2/c1-12-17(23-11-5-3-7-15(23)20-12)18(24)21-22-28(25,26)16-9-8-14(27-16)13-6-2-4-10-19-13/h2-11,22H,1H3,(H,21,24)",WUHPQLZTAQRCAJ-UHFFFAOYSA-N,C18H15N5O3S2,413.0616,DTXSID20235554,DTXSID20235554,Compound_5197,Spectra_5197
5198,NULL,CAS_RN: NULL,N-[3-(Aminosulfonyl)phenyl]-2-phenoxynicotinamide,C1=CC=C(C=C1)OC2=C(C=CC=N2)C(=O)NC3=CC(=CC=C3)S(=O)(=O)N,"InChI=1S/C18H15N3O4S/c19-26(23,24)15-9-4-6-13(12-15)21-17(22)16-10-5-11-20-18(16)25-14-7-2-1-3-8-14/h1-12H,(H,21,22)(H2,19,23,24)",IBZZWTRAOWFVTM-UHFFFAOYSA-N,C18H15N3O4S,369.0783,-,-,Compound_5198,Spectra_5198
5199,NULL,CAS_RN: NULL,3-({[6-(Acetylamino)-3-pyridinyl]amino}carbonyl)-2-pyrazinecarboxylic acid,CC(=O)NC1=NC=C(C=C1)NC(=O)C2=NC=CN=C2C(=O)O,"InChI=1S/C13H11N5O4/c1-7(19)17-9-3-2-8(6-16-9)18-12(20)10-11(13(21)22)15-5-4-14-10/h2-6H,1H3,(H,18,20)(H,21,22)(H,16,17,19)",MGKGSUSAYJINQR-UHFFFAOYSA-N,C13H11N5O4,301.0811,DTXSID30209847,DTXSID30209847,Compound_5199,Spectra_5199
5200,NULL,CAS_RN: NULL,3-[(2-Morpholinoanilino)carbonyl]-2-pyrazinecarboxylic acid,C1COCCN1C2=CC=CC=C2NC(=O)C3=NC=CN=C3C(=O)O,"InChI=1S/C16H16N4O4/c21-15(13-14(16(22)23)18-6-5-17-13)19-11-3-1-2-4-12(11)20-7-9-24-10-8-20/h1-6H,7-10H2,(H,19,21)(H,22,23)",WTVSRSFNSNCZMP-UHFFFAOYSA-N,C16H16N4O4,328.1172,-,-,Compound_5200,Spectra_5200
5201,NULL,CAS_RN: NULL,"Methyl 3-{[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)anilino]sulfonyl}-2-thiophenecarboxylate",COC(=O)C1=C(C=CS1)S(=O)(=O)NC2=CC=C(C=C2)C3=CN4CCSC4=N3,"InChI=1S/C17H15N3O4S3/c1-24-16(21)15-14(6-8-25-15)27(22,23)19-12-4-2-11(3-5-12)13-10-20-7-9-26-17(20)18-13/h2-6,8,10,19H,7,9H2,1H3",JSNWVDFOTNUKSM-UHFFFAOYSA-N,C17H15N3O4S3,421.0225,DTXSID30874251,DTXSID30874251,Compound_5201,Spectra_5201
5202,NULL,CAS_RN: NULL,N-(5-chloro-2-methoxyphenyl)-N'-(4-piperidinophenyl)urea,COC1=C(C=C(C=C1)Cl)NC(=O)NC2=CC=C(C=C2)N3CCCCC3,"InChI=1S/C19H22ClN3O2/c1-25-18-10-5-14(20)13-17(18)22-19(24)21-15-6-8-16(9-7-15)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12H2,1H3,(H2,21,22,24)",OAFPHVMFKJHJQG-UHFFFAOYSA-N,C19H22ClN3O2,359.1401,-,-,Compound_5202,Spectra_5202
5203,NULL,CAS_RN: NULL,1-(4-Nitrophenyl)-4-(1H-pyrrol-1-yl)piperidine,c1ccn(c1)C1CCN(CC1)c1ccc(cc1)N(=O)=O,"InChI=1S/C15H17N3O2/c19-18(20)15-5-3-13(4-6-15)17-11-7-14(8-12-17)16-9-1-2-10-16/h1-6,9-10,14H,7-8,11-12H2",GEGCXQQZGYLISO-UHFFFAOYSA-N,C15H17N3O2,271.1321,DTXSID30438655,DTXSID30438655,Compound_5203,Spectra_5203
5204,NULL,CAS_RN: NULL,Rhodamine 6G,CCNc1cc2c(cc1C)c(c1ccccc1C(=O)OCC)c1cc(C)/c(=N\CC)/cc1o2,"InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/b30-24-",IWWWBRIIGAXLCJ-KRUMMXJUSA-N,C28H30N2O3,442.2256,-,-,Compound_5204,Spectra_5204
5205,NULL,CAS_RN: NULL,"8-[(4-Chlorobenzyl)sulfanyl]-3,4-diphenylpyrimido[4',5':4,5]thieno[2,3-c]pyridazine",C1=CC=C(C=C1)C2=C3C4=C(C(=NC=N4)SCC5=CC=C(C=C5)Cl)SC3=NN=C2C6=CC=CC=C6,"InChI=1S/C27H17ClN4S2/c28-20-13-11-17(12-14-20)15-33-27-25-24(29-16-30-27)22-21(18-7-3-1-4-8-18)23(31-32-26(22)34-25)19-9-5-2-6-10-19/h1-14,16H,15H2",CPKHXDWRUCPNSY-UHFFFAOYSA-N,C27H17ClN4S2,496.0583,DTXSID90354100,DTXSID90354100,Compound_5205,Spectra_5205
5206,NULL,CAS_RN: NULL,"N-(2-Furylmethyl)-3,4-dimethoxybenzamide",COC1=C(C=C(C=C1)C(=O)NCC2=CC=CO2)OC,"InChI=1S/C14H15NO4/c1-17-12-6-5-10(8-13(12)18-2)14(16)15-9-11-4-3-7-19-11/h3-8H,9H2,1-2H3,(H,15,16)",STUNWRZJORLNPW-UHFFFAOYSA-N,C14H15NO4,261.1001,DTXSID20726715,DTXSID20726715,Compound_5206,Spectra_5206
5207,57670,CAS_RN: 57-67-0,Sulfaguanidine,C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N,"InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)",BRBKOPJOKNSWSG-UHFFFAOYSA-N,C7H10N4O2S,214.0524,DTXSID0042581,DTXSID0042581,Compound_5207,Spectra_5207
5208,NULL,CAS_RN: NULL,"Ethyl 5-amino-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1H-pyrazole-4-carboxylate",CCOC(=O)C1=C(N(N=C1)C(=O)C2=C(N=NS2)C)N,"InChI=1S/C10H11N5O3S/c1-3-18-10(17)6-4-12-15(8(6)11)9(16)7-5(2)13-14-19-7/h4H,3,11H2,1-2H3",HYONHVNVZQRDIW-UHFFFAOYSA-N,C10H11N5O3S,281.0583,DTXSID40874363,DTXSID40874363,Compound_5208,Spectra_5208
5209,NULL,CAS_RN: NULL,N-Benzylquinoline-6-carboxamide,C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)N=CC=C3,"InChI=1S/C17H14N2O/c20-17(19-12-13-5-2-1-3-6-13)15-8-9-16-14(11-15)7-4-10-18-16/h1-11H,12H2,(H,19,20)",CDWXGJNNZJGLPE-UHFFFAOYSA-N,C17H14N2O,262.1106,DTXSID1023526,DTXSID1023526,Compound_5209,Spectra_5209
5210,NULL,CAS_RN: NULL,"N-Benzyl-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide",C1=CC=C(C=C1)CNC(=O)CN2C(=O)C3=CC=CC=C3S2(=O)=O,"InChI=1S/C16H14N2O4S/c19-15(17-10-12-6-2-1-3-7-12)11-18-16(20)13-8-4-5-9-14(13)23(18,21)22/h1-9H,10-11H2,(H,17,19)",JOMGEJMZXGVLDW-UHFFFAOYSA-N,C16H14N2O4S,330.0674,-,-,Compound_5210,Spectra_5210
5211,NULL,CAS_RN: NULL,"N-(2,3-dihydro-1H-inden-2-yl)-2-[(1-phenyl-1H-1,2,3,4-tetraazol-5-yl)thio]acetamide",C1C(CC2=CC=CC=C21)NC(=O)CSC3=NN=NN3C4=CC=CC=C4,"InChI=1S/C18H17N5OS/c24-17(19-15-10-13-6-4-5-7-14(13)11-15)12-25-18-20-21-22-23(18)16-8-2-1-3-9-16/h1-9,15H,10-12H2,(H,19,24)",LLBOXINZVAZALG-UHFFFAOYSA-N,C18H17N5OS,351.1154,-,-,Compound_5211,Spectra_5211
5212,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-2-thiophenesulfonamide",CC1=NC(=CS1)C2=CC=C(S2)S(=O)(=O)NC3=CC4=C(C=C3)OCCO4,"InChI=1S/C16H14N2O4S3/c1-10-17-12(9-23-10)15-4-5-16(24-15)25(19,20)18-11-2-3-13-14(8-11)22-7-6-21-13/h2-5,8-9,18H,6-7H2,1H3",DHFBYYWBYDZNFB-UHFFFAOYSA-N,C16H14N2O4S3,394.0116,DTXSID60438406,DTXSID60438406,Compound_5212,Spectra_5212
5213,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1H-inden-2-yl)-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide",CC1=CC2=C(C=C1)N=C(N2)SCC(=O)NC3CC4=CC=CC=C4C3,"InChI=1S/C19H19N3OS/c1-12-6-7-16-17(8-12)22-19(21-16)24-11-18(23)20-15-9-13-4-2-3-5-14(13)10-15/h2-8,15H,9-11H2,1H3,(H,20,23)(H,21,22)",UUOYGXGCVNGVQF-UHFFFAOYSA-N,C19H19N3OS,337.1249,-,-,Compound_5213,Spectra_5213
5214,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydro-1-benzofuran-4-yl)-1,3-thiazole-4-carboxamide",C1COC2=CC=CC(=C21)C3=NC(=CS3)C(=O)NC4=CC5=C(C=C4)OCCO5,"InChI=1S/C20H16N2O4S/c23-19(21-12-4-5-17-18(10-12)26-9-8-25-17)15-11-27-20(22-15)14-2-1-3-16-13(14)6-7-24-16/h1-5,10-11H,6-9H2,(H,21,23)",FECJOFZLWHGNFF-UHFFFAOYSA-N,C20H16N2O4S,380.0831,DTXSID0048345,DTXSID0048345,Compound_5214,Spectra_5214
5215,NULL,CAS_RN: NULL,"1-Benzyl-3-[2-(2-furyl)vinyl]-4,5-dihydro-1H-pyrazole",C1CN(N=C1C=CC2=CC=CO2)CC3=CC=CC=C3,"InChI=1S/C16H16N2O/c1-2-5-14(6-3-1)13-18-11-10-15(17-18)8-9-16-7-4-12-19-16/h1-9,12H,10-11,13H2/b9-8+",TZJJEWQIWXRFAJ-CMDGGOBGSA-N,C16H16N2O,252.1263,DTXSID4048486,DTXSID4048486,Compound_5215,Spectra_5215
5216,NULL,CAS_RN: NULL,N-(9-Oxo-9H-xanthen-2-yl)methanesulfonamide,CS(=O)(=O)NC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O,"InChI=1S/C14H11NO4S/c1-20(17,18)15-9-6-7-13-11(8-9)14(16)10-4-2-3-5-12(10)19-13/h2-8,15H,1H3",NVQWZRWUAZJAPT-UHFFFAOYSA-N,C14H11NO4S,289.0409,-,-,Compound_5216,Spectra_5216
5217,328898404,CAS_RN: 328898-40-4,Tildipirosin,CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CCCCC3)C)C)CN4CCCCC4,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/b16-15+,27-23+/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",HNDXPZPJZGTJLJ-UEJFNEDBSA-N,C41H71N3O8,733.5241,-,-,Compound_5217,Spectra_5217
5218,NULL,CAS_RN: NULL,3-(4-Methoxyphenyl)-N-(1-naphthyl)-3-(propylamino)-2-propenethioamide,CCCNC(=CC(=S)NC1=CC=CC2=CC=CC=C21)C3=CC=C(C=C3)OC,"InChI=1S/C23H24N2OS/c1-3-15-24-22(18-11-13-19(26-2)14-12-18)16-23(27)25-21-10-6-8-17-7-4-5-9-20(17)21/h4-14,16,24H,3,15H2,1-2H3,(H,25,27)/b22-16+",YIKULIMTTSHUJJ-CJLVFECKSA-N,C23H24N2OS,376.1609,-,-,Compound_5218,Spectra_5218
5219,NULL,CAS_RN: NULL,2-[(Dimethylamino)methylidene]indan-1-one,CN(C)C=C1CC2=CC=CC=C2C1=O,"InChI=1S/C12H13NO/c1-13(2)8-10-7-9-5-3-4-6-11(9)12(10)14/h3-6,8H,7H2,1-2H3/b10-8+",PTVLHYNESKGNCV-CSKARUKUSA-N,C12H13NO,187.0997,-,-,Compound_5219,Spectra_5219
5220,NULL,CAS_RN: NULL,N'-(2-Furylmethylene)-2-(10H-phenothiazin-10-yl)acetohydrazide,C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)CC(=O)NN=CC4=CC=CO4,"InChI=1S/C19H15N3O2S/c23-19(21-20-12-14-6-5-11-24-14)13-22-15-7-1-3-9-17(15)25-18-10-4-2-8-16(18)22/h1-12H,13H2,(H,21,23)/b20-12+",HPAPRIRKHVYJHW-UDWIEESQSA-N,C19H15N3O2S,349.0885,DTXSID70384541,DTXSID70384541,Compound_5220,Spectra_5220
5221,NULL,CAS_RN: NULL,"4-Chlorophenyl 2-(4-chlorophenyl)-6-methyl[1,2,4]triazolo[5,1-b][1,3]thiazole-5-carboxylate",CC1=C(SC2=NC(=NN12)C3=CC=C(C=C3)Cl)C(=O)OC4=CC=C(C=C4)Cl,"InChI=1S/C18H11Cl2N3O2S/c1-10-15(17(24)25-14-8-6-13(20)7-9-14)26-18-21-16(22-23(10)18)11-2-4-12(19)5-3-11/h2-9H,1H3",LNFAQFXDSCJBCE-UHFFFAOYSA-N,C18H11Cl2N3O2S,402.9949,DTXSID60514274,DTXSID60514274,Compound_5221,Spectra_5221
5222,NULL,CAS_RN: NULL,"N'-(2H-1,4-Benzothiazin-3-yl)-4-fluorobenzohydrazide",C1C(=NC2=CC=CC=C2S1)NNC(=O)C3=CC=C(C=C3)F,"InChI=1S/C15H12FN3OS/c16-11-7-5-10(6-8-11)15(20)19-18-14-9-21-13-4-2-1-3-12(13)17-14/h1-8H,9H2,(H,17,18)(H,19,20)",BOYCKPIBHFDBFH-UHFFFAOYSA-N,C15H12FN3OS,301.0685,DTXSID10301237,DTXSID10301237,Compound_5222,Spectra_5222
5223,NULL,CAS_RN: NULL,"1-(2,4-Dichlorophenyl)-2-{[5-(2,2-diethoxyethyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}ethan-1-one",CCOC(CC1=NN=C(N1C)SCC(=O)C2=C(C=C(C=C2)Cl)Cl)OCC,"InChI=1S/C17H21Cl2N3O3S/c1-4-24-16(25-5-2)9-15-20-21-17(22(15)3)26-10-14(23)12-7-6-11(18)8-13(12)19/h6-8,16H,4-5,9-10H2,1-3H3",MYXWINJKXWADBY-UHFFFAOYSA-N,C17H21Cl2N3O3S,417.0681,DTXSID00866648,DTXSID00866648,Compound_5223,Spectra_5223
5224,NULL,CAS_RN: NULL,2-(3-Thienylmethylidene)quinuclidin-3-one,C1CN2CCC1C(=O)C2=CC3=CSC=C3,"InChI=1S/C12H13NOS/c14-12-10-1-4-13(5-2-10)11(12)7-9-3-6-15-8-9/h3,6-8,10H,1-2,4-5H2/b11-7+",YXFBTPRFLODMDF-YRNVUSSQSA-N,C12H13NOS,219.0718,-,-,Compound_5224,Spectra_5224
5225,NULL,CAS_RN: NULL,"N-[1-({2-[(2,4-Dichlorophenyl)methylene]hydrazino}carbonyl)-2-(2-thienyl)vinyl]benzamide",C1=CC=C(C=C1)C(=O)NC(=CC2=CC=CS2)C(=O)NN=CC3=C(C=C(C=C3)Cl)Cl,"InChI=1S/C21H15Cl2N3O2S/c22-16-9-8-15(18(23)11-16)13-24-26-21(28)19(12-17-7-4-10-29-17)25-20(27)14-5-2-1-3-6-14/h1-13H,(H,25,27)(H,26,28)/b19-12+,24-13+",FLOGWQKFERMLIW-ZOXVAVCCSA-N,C21H15Cl2N3O2S,443.0262,-,-,Compound_5225,Spectra_5225
5226,NULL,CAS_RN: NULL,"4-{2-[(4-Chlorophenoxy)methyl]-1,3-thiazol-4-yl}-5-methyl-3-isoxazolecarbohydrazide",CC1=C(C(=NO1)C(=O)NN)C2=CSC(=N2)COC3=CC=C(C=C3)Cl,"InChI=1S/C15H13ClN4O3S/c1-8-13(14(20-23-8)15(21)19-17)11-7-24-12(18-11)6-22-10-4-2-9(16)3-5-10/h2-5,7H,6,17H2,1H3,(H,19,21)",YJKASRAMMWDASY-UHFFFAOYSA-N,C15H13ClN4O3S,364.0397,-,-,Compound_5226,Spectra_5226
5227,NULL,CAS_RN: NULL,"1-Acetyl-3-[(4-methoxyphenyl)methylene]tetrahydropyrazine-2,5-dione",CC(=O)N1CC(=O)NC(=CC2=CC=C(C=C2)OC)C1=O,"InChI=1S/C14H14N2O4/c1-9(17)16-8-13(18)15-12(14(16)19)7-10-3-5-11(20-2)6-4-10/h3-7H,8H2,1-2H3,(H,15,18)/b12-7-",DHTWSXQNUMZDAD-GHXNOFRVSA-N,C14H14N2O4,274.0954,-,-,Compound_5227,Spectra_5227
5228,NULL,CAS_RN: NULL,"2-(3,4-Dimethoxyphenethyl)-5-nitro-1H-benzo[de]isoquinoline-1,3(2H)-dione",COc1ccc(CCn2c(=O)c3cccc4cc(cc(c34)c2=O)N(=O)=O)cc1OC,"InChI=1S/C22H18N2O6/c1-29-18-7-6-13(10-19(18)30-2)8-9-23-21(25)16-5-3-4-14-11-15(24(27)28)12-17(20(14)16)22(23)26/h3-7,10-12H,8-9H2,1-2H3",MZQNYMILMCVOEQ-UHFFFAOYSA-N,C22H18N2O6,406.1165,-,-,Compound_5228,Spectra_5228
5229,NULL,CAS_RN: NULL,3-[4-(Acetylamino)phenyl]-2-cyanoacrylamide,CC(=O)NC1=CC=C(C=C1)C=C(C#N)C(=O)N,"InChI=1S/C12H11N3O2/c1-8(16)15-11-4-2-9(3-5-11)6-10(7-13)12(14)17/h2-6H,1H3,(H2,14,17)(H,15,16)/b10-6+",KZYALRXGZUUWDD-UXBLZVDNSA-N,C12H11N3O2,229.0851,DTXSID9048982,DTXSID9048982,Compound_5229,Spectra_5229
5230,NULL,CAS_RN: NULL,N'-(3-Chlorophenylcarbamoyl)-5-methyl-4-[2-(2-methyl-4-thiazolyl)-4-thiazolyl]isoxazole-3-carbohydrazide,CC1=C(C(=NO1)C(=O)NNC(=O)NC2=CC(=CC=C2)Cl)C3=CSC(=N3)C4=CSC(=N4)C,"InChI=1S/C19H15ClN6O3S2/c1-9-15(13-7-31-18(23-13)14-8-30-10(2)21-14)16(26-29-9)17(27)24-25-19(28)22-12-5-3-4-11(20)6-12/h3-8H,1-2H3,(H,24,27)(H2,22,25,28)",BPEAWAGQVZSVPR-UHFFFAOYSA-N,C19H15ClN6O3S2,474.0336,-,-,Compound_5230,Spectra_5230
5231,NULL,CAS_RN: NULL,"N-[4-(3-Chlorophenyl)-2,5-dioxopiperazino]-2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide",CN1C(=NN=C1SCC(=O)NN2CC(=O)N(CC2=O)C3=CC(=CC=C3)Cl)C4=CC=NC=C4,"InChI=1S/C20H18ClN7O3S/c1-26-19(13-5-7-22-8-6-13)23-24-20(26)32-12-16(29)25-28-11-17(30)27(10-18(28)31)15-4-2-3-14(21)9-15/h2-9H,10-12H2,1H3,(H,25,29)",VWHLZXASEGXMLM-UHFFFAOYSA-N,C20H18ClN7O3S,471.0880,-,-,Compound_5231,Spectra_5231
5232,NULL,CAS_RN: NULL,N'1-(4-Chlorobenzoyl)-4-(trifluoromethoxy)benzene-1-carbohydrazide,C1=CC(=CC=C1C(=O)NNC(=O)C2=CC=C(C=C2)Cl)OC(F)(F)F,"InChI=1S/C15H10ClF3N2O3/c16-11-5-1-9(2-6-11)13(22)20-21-14(23)10-3-7-12(8-4-10)24-15(17,18)19/h1-8H,(H,20,22)(H,21,23)",FRQPZJVWSIHGND-UHFFFAOYSA-N,C15H10ClF3N2O3,358.0332,-,-,Compound_5232,Spectra_5232
5233,NULL,CAS_RN: NULL,"2-(1-Ethyl-3-methyl-1H-pyrazol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole",CCN1C(=CC(=N1)C)C2=NN=C(O2)C3=CC=C(C=C3)C,"InChI=1S/C15H16N4O/c1-4-19-13(9-11(3)18-19)15-17-16-14(20-15)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3",IHWDRLRKSDLWCY-UHFFFAOYSA-N,C15H16N4O,268.1324,-,-,Compound_5233,Spectra_5233
5234,NULL,CAS_RN: NULL,O1-[4-(tert-Butyl)benzoyl]-2-(4-nitrophenyl)ethanehydroximamide,CC(C)(C)c1ccc(cc1)C(=O)ONC(=N)Cc1ccc(cc1)N(=O)=O,"InChI=1S/C19H21N3O4/c1-19(2,3)15-8-6-14(7-9-15)18(23)26-21-17(20)12-13-4-10-16(11-5-13)22(24)25/h4-11H,12H2,1-3H3,(H2,20,21)",YJWNHRLZCSAASF-UHFFFAOYSA-N,C19H21N3O4,355.1532,-,-,Compound_5234,Spectra_5234
5235,NULL,CAS_RN: NULL,"4-{2-[(2,5-Dichloroanilino)carbothioyl]carbohydrazonoyl}-2-methoxyphenyl 4-methylbenzenesulfonate",CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=NNC(=S)NC3=C(C=CC(=C3)Cl)Cl)OC,"InChI=1S/C22H19Cl2N3O4S2/c1-14-3-7-17(8-4-14)33(28,29)31-20-10-5-15(11-21(20)30-2)13-25-27-22(32)26-19-12-16(23)6-9-18(19)24/h3-13H,1-2H3,(H2,26,27,32)/b25-13+",PLSMGLCQMYCTSX-DHRITJCHSA-N,C22H19Cl2N3O4S2,523.0194,-,-,Compound_5235,Spectra_5235
5236,NULL,CAS_RN: NULL,"6-Methyl-2-[(5-methyl-2-furyl)methylene]-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione",CC1=CC=C(O1)C=C2C(=O)N3C(=NC(=O)C(=N3)C)S2,"InChI=1S/C12H9N3O3S/c1-6-3-4-8(18-6)5-9-11(17)15-12(19-9)13-10(16)7(2)14-15/h3-5H,1-2H3/b9-5+",JVNHHCCCFVXDAA-WEVVVXLNSA-N,C12H9N3O3S,275.0365,-,-,Compound_5236,Spectra_5236
5237,NULL,CAS_RN: NULL,"N1-Ethyl-2-(2,6-dichlorophenyl)hydrazine-1-carboxamide",CCNC(=O)NNC1=C(C=CC=C1Cl)Cl,"InChI=1S/C9H11Cl2N3O/c1-2-12-9(15)14-13-8-6(10)4-3-5-7(8)11/h3-5,13H,2H2,1H3,(H2,12,14,15)",LODRGIZVDVUZRJ-UHFFFAOYSA-N,C9H11Cl2N3O,247.0279,-,-,Compound_5237,Spectra_5237
5238,NULL,CAS_RN: NULL,"3-(4-Chloro-2,5-dimethoxyphenyl)-2-(methylthio)-3,4-dihydroquinazolin-4-one",COC1=CC(=C(C=C1N2C(=O)C3=CC=CC=C3N=C2SC)OC)Cl,"InChI=1S/C17H15ClN2O3S/c1-22-14-9-13(15(23-2)8-11(14)18)20-16(21)10-6-4-5-7-12(10)19-17(20)24-3/h4-9H,1-3H3",IFJISKGLOJEMHX-UHFFFAOYSA-N,C17H15ClN2O3S,362.0492,-,-,Compound_5238,Spectra_5238
5239,NULL,CAS_RN: NULL,N-{2-[(4-Chlorobenzyl)thio]ethyl}-2-furamide,C1=COC(=C1)C(=O)NCCSCC2=CC=C(C=C2)Cl,"InChI=1S/C14H14ClNO2S/c15-12-5-3-11(4-6-12)10-19-9-7-16-14(17)13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H,16,17)",ZLSVDRZOHUGDIR-UHFFFAOYSA-N,C14H14ClNO2S,295.0434,-,-,Compound_5239,Spectra_5239
5240,NULL,CAS_RN: NULL,1-[2-(4-Butylphenyl)diaz-1-enyl]-2-naphthol,CCCCc1ccc(cc1)/N=N/c2c3ccccc3ccc2O,"InChI=1S/C20H20N2O/c1-2-3-6-15-9-12-17(13-10-15)21-22-20-18-8-5-4-7-16(18)11-14-19(20)23/h4-5,7-14,23H,2-3,6H2,1H3/b22-21+",LHQOLHKCYHBVAC-QURGRASLSA-N,C20H20N2O,304.1576,-,-,Compound_5240,Spectra_5240
5241,NULL,CAS_RN: NULL,"5-[(4-Bromophenoxy)methyl]-3-isopropyl-1,3-oxazolan-2-one",CC(C)N1CC(OC1=O)COC2=CC=C(C=C2)Br,"InChI=1S/C13H16BrNO3/c1-9(2)15-7-12(18-13(15)16)8-17-11-5-3-10(14)4-6-11/h3-6,9,12H,7-8H2,1-2H3",ZWWHJSZDVHUDEE-UHFFFAOYSA-N,C13H16BrNO3,313.0314,-,-,Compound_5241,Spectra_5241
5242,NULL,CAS_RN: NULL,"2-Mercapto-6-methyl-3-(3-pyridyl)-3,4-dihydroquinazolin-4-one",CC1=CC2=C(C=C1)NC(=S)N(C2=O)C3=CN=CC=C3,"InChI=1S/C14H11N3OS/c1-9-4-5-12-11(7-9)13(18)17(14(19)16-12)10-3-2-6-15-8-10/h2-8H,1H3,(H,16,19)",XCOGKYCJJGUNMN-UHFFFAOYSA-N,C14H11N3OS,269.0623,DTXSID5043843,DTXSID5043843,Compound_5242,Spectra_5242
5243,6271790,CAS_RN: 6271-79-0,"3,3'-Dinitro(1,1'-biphenyl)-4,4'-diamine",c1cc(c(cc1c1ccc(c(c1)N(=O)=O)N)N(=O)=O)N,"InChI=1S/C12H10N4O4/c13-9-3-1-7(5-11(9)15(17)18)8-2-4-10(14)12(6-8)16(19)20/h1-6H,13-14H2",OCEINMLGYDSKFW-UHFFFAOYSA-N,C12H10N4O4,274.0702,-,-,Compound_5243,Spectra_5243
5244,NULL,CAS_RN: NULL,Methyl 2-cyano-3-{1-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl}acrylate,COC(=O)C(=CC1=CC=CN1C2=CC=C(C=C2)C(F)(F)F)C#N,"InChI=1S/C16H11F3N2O2/c1-23-15(22)11(10-20)9-14-3-2-8-21(14)13-6-4-12(5-7-13)16(17,18)19/h2-9H,1H3/b11-9+",TVKWBRQNNIBIST-PKNBQFBNSA-N,C16H11F3N2O2,320.0773,-,-,Compound_5244,Spectra_5244
5245,937393,CAS_RN: 937-39-3,2-Phenylacetohydrazide,C1=CC=C(C=C1)CC(=O)NN,"InChI=1S/C8H10N2O/c9-10-8(11)6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)",FPTCVTJCJMVIDV-UHFFFAOYSA-N,C8H10N2O,150.0793,DTXSID1023609,DTXSID1023609,Compound_5245,Spectra_5245
5246,NULL,CAS_RN: NULL,3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde oxime,Oc1c(/C=N/O)c(cnc1C)CO,"InChI=1S/C8H10N2O3/c1-5-8(12)7(3-10-13)6(4-11)2-9-5/h2-3,11-13H,4H2,1H3/b10-3+",QXKIIRAOFHLZMD-XCVCLJGOSA-N,C8H10N2O3,182.0691,-,-,Compound_5246,Spectra_5246
5247,NULL,CAS_RN: NULL,N1-(3-Chlorobenzyl)-2-(1-adamantyl)acetamide,C1C2CC3CC1CC(C2)(C3)CC(=O)NCC4=CC(=CC=C4)Cl,"InChI=1S/C19H24ClNO/c20-17-3-1-2-13(7-17)12-21-18(22)11-19-8-14-4-15(9-19)6-16(5-14)10-19/h1-3,7,14-16H,4-6,8-12H2,(H,21,22)",JSHISYJBUOHWPQ-UHFFFAOYSA-N,C19H24ClNO,317.1546,-,-,Compound_5247,Spectra_5247
5248,NULL,CAS_RN: NULL,"Methyl 5-(2,2-dicyanovinyl)-2,4-dimethoxybenzoate",COC1=CC(=C(C=C1C=C(C#N)C#N)C(=O)OC)OC,"InChI=1S/C14H12N2O4/c1-18-12-6-13(19-2)11(14(17)20-3)5-10(12)4-9(7-15)8-16/h4-6H,1-3H3",CJLQPITWZYGOIG-UHFFFAOYSA-N,C14H12N2O4,272.0797,-,-,Compound_5248,Spectra_5248
5249,NULL,CAS_RN: NULL,"N-[1,1'-Biphenyl]-4-ylacetamide",CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2,"InChI=1S/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)",SVLDILRDQOVJED-UHFFFAOYSA-N,C14H13NO,211.0997,-,-,Compound_5249,Spectra_5249
5250,NULL,CAS_RN: NULL,"5-Methoxy-8,8-dimethyl-2-phenyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-4-one",CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)CC(O3)C4=CC=CC=C4)C,"InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3",ITOTUSMHIQFNHJ-UHFFFAOYSA-N,C21H20O4,336.1362,-,-,Compound_5250,Spectra_5250
5251,NULL,CAS_RN: NULL,4-[4-(2-Fluorobenzyl)piperazino]-1H-indole,C1CN(CCN1CC2=CC=CC=C2F)C3=CC=CC4=C3C=CN4,"InChI=1S/C19H20FN3/c20-17-5-2-1-4-15(17)14-22-10-12-23(13-11-22)19-7-3-6-18-16(19)8-9-21-18/h1-9,21H,10-14H2",YJSFQVKXLJBVMK-UHFFFAOYSA-N,C19H20FN3,309.1641,-,-,Compound_5251,Spectra_5251
5252,NULL,CAS_RN: NULL,"2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile",CC1(CC2=C(C(C(=C(O2)N)C#N)C3=CC=C(C=C3)Cl)C(=O)C1)C,"InChI=1S/C18H17ClN2O2/c1-18(2)7-13(22)16-14(8-18)23-17(21)12(9-20)15(16)10-3-5-11(19)6-4-10/h3-6,15H,7-8,21H2,1-2H3",WDYBCSVEZBEZHB-UHFFFAOYSA-N,C18H17ClN2O2,328.0979,-,-,Compound_5252,Spectra_5252
5253,NULL,CAS_RN: NULL,"1,2-bis(3-Methyl-2,3-dihydro-1,3-benzoxazol-2-yliden)hydrazine",CN1C2=CC=CC=C2OC1=NN=C3N(C4=CC=CC=C4O3)C,"InChI=1S/C16H14N4O2/c1-19-11-7-3-5-9-13(11)21-15(19)17-18-16-20(2)12-8-4-6-10-14(12)22-16/h3-10H,1-2H3/b17-15+,18-16+",BWWXLDSCYZFXAY-YTEMWHBBSA-N,C16H14N4O2,294.1117,-,-,Compound_5253,Spectra_5253
5254,NULL,CAS_RN: NULL,"N-(3-Cyano-4,5-dihydronaphtho[1,2-b]thiophen-2-yl)acetamide",CC(=O)NC1=C(C2=C(S1)C3=CC=CC=C3CC2)C#N,"InChI=1S/C15H12N2OS/c1-9(18)17-15-13(8-16)12-7-6-10-4-2-3-5-11(10)14(12)19-15/h2-5H,6-7H2,1H3,(H,17,18)",ASFXUXMDVBIAAX-UHFFFAOYSA-N,C15H12N2OS,268.0670,-,-,Compound_5254,Spectra_5254
5255,NULL,CAS_RN: NULL,"N1,N1-Dimethyl-N2-(5-nitroquinolin-8-yl)ethane-1,2-diamine",CN(C)CCNc1ccc(c2cccnc12)N(=O)=O,"InChI=1S/C13H16N4O2/c1-16(2)9-8-14-11-5-6-12(17(18)19)10-4-3-7-15-13(10)11/h3-7,14H,8-9H2,1-2H3",WWHKTMSLHKICMD-UHFFFAOYSA-N,C13H16N4O2,260.1273,-,-,Compound_5255,Spectra_5255
5256,NULL,CAS_RN: NULL,"N2-(3,4,5-Trimethoxyphenyl)-1,3,5-triazine-2,4-diamine",COC1=CC(=CC(=C1OC)OC)NC2=NC=NC(=N2)N,"InChI=1S/C12H15N5O3/c1-18-8-4-7(5-9(19-2)10(8)20-3)16-12-15-6-14-11(13)17-12/h4-6H,1-3H3,(H3,13,14,15,16,17)",XUXJDRHHZUDWRS-UHFFFAOYSA-N,C12H15N5O3,277.1175,-,-,Compound_5256,Spectra_5256
5257,NULL,CAS_RN: NULL,"3,4-Diphenyl-1H-pyrazol-5-amine",C1=CC=C(C=C1)C2=C(NN=C2N)C3=CC=CC=C3,"InChI=1S/C15H13N3/c16-15-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H3,16,17,18)",JWPUMLMBTPMEQA-UHFFFAOYSA-N,C15H13N3,235.1109,-,-,Compound_5257,Spectra_5257
5258,NULL,CAS_RN: NULL,1-[(4-Chlorobenzyl)thio]-4-nitro-2-(trifluoromethyl)benzene,c1cc(ccc1CSc1ccc(cc1C(F)(F)F)N(=O)=O)Cl,"InChI=1S/C14H9ClF3NO2S/c15-10-3-1-9(2-4-10)8-22-13-6-5-11(19(20)21)7-12(13)14(16,17)18/h1-7H,8H2",JHIORSLIHYDNFX-UHFFFAOYSA-N,C14H9ClF3NO2S,346.9995,-,-,Compound_5258,Spectra_5258
5259,NULL,CAS_RN: NULL,N'1-{2-[(2-Oxo-4-propyl-2H-chromen-7-yl)oxy]propanoyl}-3-(trifluoromethyl)benzene-1-sulfonohydrazide,CCCC1=CC(=O)OC2=C1C=CC(=C2)OC(C)C(=O)NNS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F,"InChI=1S/C22H21F3N2O6S/c1-3-5-14-10-20(28)33-19-12-16(8-9-18(14)19)32-13(2)21(29)26-27-34(30,31)17-7-4-6-15(11-17)22(23,24)25/h4,6-13,27H,3,5H2,1-2H3,(H,26,29)",VBVXZJUITBRVRX-UHFFFAOYSA-N,C22H21F3N2O6S,498.1072,-,-,Compound_5259,Spectra_5259
5260,NULL,CAS_RN: NULL,2-({2-[(4-Chlorophenyl)sulfonyl]ethyl}thio)-1-tetrahydro-1H-pyrrol-1-ylethan-1-one,C1CCN(C1)C(=O)CSCCS(=O)(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C14H18ClNO3S2/c15-12-3-5-13(6-4-12)21(18,19)10-9-20-11-14(17)16-7-1-2-8-16/h3-6H,1-2,7-11H2",RTCDOIYQZZWJCS-UHFFFAOYSA-N,C14H18ClNO3S2,347.0417,-,-,Compound_5260,Spectra_5260
5261,NULL,CAS_RN: NULL,Ethyl N-[(2-chlorophenyl)sulfonyl]carbamate,CCOC(=O)NS(=O)(=O)C1=CC=CC=C1Cl,"InChI=1S/C9H10ClNO4S/c1-2-15-9(12)11-16(13,14)8-6-4-3-5-7(8)10/h3-6H,2H2,1H3,(H,11,12)",IZTGISMEDBVWTQ-UHFFFAOYSA-N,C9H10ClNO4S,263.0019,-,-,Compound_5261,Spectra_5261
5262,NULL,CAS_RN: NULL,"N'-{2-[5-(2,3-Dichlorophenyl)-2H-1,2,3,4-tetraazol-2-yl]acetyl}methanesulfonohydrazide",CS(=O)(=O)NNC(=O)CN1N=C(N=N1)C2=C(C(=CC=C2)Cl)Cl,"InChI=1S/C10H10Cl2N6O3S/c1-22(20,21)17-13-8(19)5-18-15-10(14-16-18)6-3-2-4-7(11)9(6)12/h2-4,17H,5H2,1H3,(H,13,19)",GOKDPEHQEQFXBW-UHFFFAOYSA-N,C10H10Cl2N6O3S,363.9912,-,-,Compound_5262,Spectra_5262
5263,NULL,CAS_RN: NULL,3-Chloro-2-({[(1-methylethylidene)amino]oxy}carbonyl)-4-(methylsulfonyl)thiophene,CC(=NOC(=O)C1=C(C(=CS1)S(=O)(=O)C)Cl)C,"InChI=1S/C9H10ClNO4S2/c1-5(2)11-15-9(12)8-7(10)6(4-16-8)17(3,13)14/h4H,1-3H3",WQRWCRAXISYTNA-UHFFFAOYSA-N,C9H10ClNO4S2,294.9740,-,-,Compound_5263,Spectra_5263
5264,NULL,CAS_RN: NULL,3-(4-Chlorophenyl)-2-{2-[3-(2-methylpyrimidin-4-yl)phenyl]hydrazono}-3-oxopropanenitrile,CC1=NC=CC(=N1)C2=CC(=CC=C2)NN=C(C#N)C(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C20H14ClN5O/c1-13-23-10-9-18(24-13)15-3-2-4-17(11-15)25-26-19(12-22)20(27)14-5-7-16(21)8-6-14/h2-11,25H,1H3/b26-19+",IEMUSDOCZXLHBG-LGUFXXKBSA-N,C20H14ClN5O,375.0887,-,-,Compound_5264,Spectra_5264
5265,NULL,CAS_RN: NULL,"1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea",CN(C)C(=S)NC1=CC=CC(=C1)C(F)(F)F,"InChI=1S/C10H11F3N2S/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)",MBWGGLMRWAGXPV-UHFFFAOYSA-N,C10H11F3N2S,248.0595,-,-,Compound_5265,Spectra_5265
5266,NULL,CAS_RN: NULL,"2-[[3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolyl](methoxy)methylene]malononitrile",CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=C(C#N)C#N)OC,"InChI=1S/C15H9Cl2N3O2/c1-8-12(15(21-2)9(6-18)7-19)14(20-22-8)13-10(16)4-3-5-11(13)17/h3-5H,1-2H3",ZCOFIUWALSILHN-UHFFFAOYSA-N,C15H9Cl2N3O2,333.0072,-,-,Compound_5266,Spectra_5266
5267,621001,CAS_RN: 621-00-1,"N,N'-Bis(4-methylphenyl)urea",CC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C,"InChI=1S/C15H16N2O/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)",HIIZOYBOCSCLPH-UHFFFAOYSA-N,C15H16N2O,240.1263,-,-,Compound_5267,Spectra_5267
5268,NULL,CAS_RN: NULL,N1-(3-Methoxypropyl)-2-{[5-(4-methoxyphenyl)-2-thienyl]methylidene}hydrazine-1-carbothioamide,COCCCNC(=S)NN=CC1=CC=C(S1)C2=CC=C(C=C2)OC,"InChI=1S/C17H21N3O2S2/c1-21-11-3-10-18-17(23)20-19-12-15-8-9-16(24-15)13-4-6-14(22-2)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H2,18,20,23)/b19-12+",BIBGVIDAMDYDFA-XDHOZWIPSA-N,C17H21N3O2S2,363.1075,-,-,Compound_5268,Spectra_5268
5269,NULL,CAS_RN: NULL,"3-(2,6-Dichlorophenyl)pentanediamide",C1=CC(=C(C(=C1)Cl)C(CC(=O)N)CC(=O)N)Cl,"InChI=1S/C11H12Cl2N2O2/c12-7-2-1-3-8(13)11(7)6(4-9(14)16)5-10(15)17/h1-3,6H,4-5H2,(H2,14,16)(H2,15,17)",YILQWHJOWKNDEQ-UHFFFAOYSA-N,C11H12Cl2N2O2,274.0276,-,-,Compound_5269,Spectra_5269
5270,NULL,CAS_RN: NULL,N4-[4-(Propylsulfonyl)-3-thienyl]-3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide,CCCS(=O)(=O)C1=CSC=C1NC(=O)C2=C(ON=C2C3=C(C=CC=C3Cl)F)C,"InChI=1S/C18H16ClFN2O4S2/c1-3-7-28(24,25)14-9-27-8-13(14)21-18(23)15-10(2)26-22-17(15)16-11(19)5-4-6-12(16)20/h4-6,8-9H,3,7H2,1-2H3,(H,21,23)",QHVOMEMRCSEBSH-UHFFFAOYSA-N,C18H16ClFN2O4S2,442.0224,-,-,Compound_5270,Spectra_5270
5271,NULL,CAS_RN: NULL,"4-(1,3-Dioxo-2,3-dihydro-1H-inden-2-yliden)-6-(2-pyridyl)-2-[4-(trifluoromethoxy)phenyl]perhydropyrrolo[3,4-c]pyrrole-1,3-dione",C1=CC=C2C(=C1)C(=O)C(=C3C4C(C(N3)C5=CC=CC=N5)C(=O)N(C4=O)C6=CC=C(C=C6)OC(F)(F)F)C2=O,"InChI=1S/C27H16F3N3O5/c28-27(29,30)38-14-10-8-13(9-11-14)33-25(36)18-19(26(33)37)22(32-21(18)17-7-3-4-12-31-17)20-23(34)15-5-1-2-6-16(15)24(20)35/h1-12,18-19,21,32H",FYOYVFZYPSNUBX-UHFFFAOYSA-N,C27H16F3N3O5,519.1042,-,-,Compound_5271,Spectra_5271
5272,NULL,CAS_RN: NULL,3-[4-(Trifluoromethoxy)phenyl]acrylic acid,C1=CC(=CC=C1C=CC(=O)O)OC(F)(F)F,"InChI=1S/C10H7F3O3/c11-10(12,13)16-8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+",RNYVTJANWYBGPW-ZZXKWVIFSA-N,C10H7F3O3,232.0347,-,-,Compound_5272,Spectra_5272
5273,NULL,CAS_RN: NULL,"Ethyl 4-(2-thioxo-2,3-dihydro-1H-benzimidazol-1-yl)benzoate",CCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3NC2=S,"InChI=1S/C16H14N2O2S/c1-2-20-15(19)11-7-9-12(10-8-11)18-14-6-4-3-5-13(14)17-16(18)21/h3-10H,2H2,1H3,(H,17,21)",LKLKMJUQNDXMTH-UHFFFAOYSA-N,C16H14N2O2S,298.0776,-,-,Compound_5273,Spectra_5273
5274,NULL,CAS_RN: NULL,"N'1-[3,5-di(trifluoromethyl)benzoyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanohydrazide",C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)NNC(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,"InChI=1S/C19H13F6N3O3S/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)16(30)28-27-15(29)8-14-17(31)26-12-3-1-2-4-13(12)32-14/h1-7,14H,8H2,(H,26,31)(H,27,29)(H,28,30)",HFCQGGJZTRVPRX-UHFFFAOYSA-N,C19H13F6N3O3S,477.0582,-,-,Compound_5274,Spectra_5274
5275,NULL,CAS_RN: NULL,"N4-[1-Adamantyl(imino)methyl]-3,5-dimethylisoxazole-4-carboxamide",CC1=C(C(=NO1)C)C(=O)N=C(C23CC4CC(C2)CC(C4)C3)N,"InChI=1S/C17H23N3O2/c1-9-14(10(2)22-20-9)15(21)19-16(18)17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-8H2,1-2H3,(H2,18,19,21)",GVOJYZBPJJDSMY-UHFFFAOYSA-N,C17H23N3O2,301.1790,-,-,Compound_5275,Spectra_5275
5276,64822000,CAS_RN: 64822-00-0,"1-(5-Anilino-1,2,4-thiadiazol-3-yl)acetone",CC(=O)CC1=NSC(=N1)NC2=CC=CC=C2,"InChI=1S/C11H11N3OS/c1-8(15)7-10-13-11(16-14-10)12-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,13,14)",XLJGKAGJWBNCSQ-UHFFFAOYSA-N,C11H11N3OS,233.0623,-,-,Compound_5276,Spectra_5276
5277,NULL,CAS_RN: NULL,"2-(1,3-Benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole",CC1=C(C(=C2C(=C1C)NC(=N2)C3=CC4=C(C=C3)OCO4)C)C,"InChI=1S/C18H18N2O2/c1-9-10(2)12(4)17-16(11(9)3)19-18(20-17)13-5-6-14-15(7-13)22-8-21-14/h5-7H,8H2,1-4H3,(H,19,20)",SMSWZQWPPPWQOA-UHFFFAOYSA-N,C18H18N2O2,294.1368,-,-,Compound_5277,Spectra_5277
5278,NULL,CAS_RN: NULL,"N2-[3-(Trifluoromethyl)phenyl]-4-[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]thiophene-2-sulfonamide",CN1C(=NN=C1SC)C2=CSC(=C2)S(=O)(=O)NC3=CC=CC(=C3)C(F)(F)F,"InChI=1S/C15H13F3N4O2S3/c1-22-13(19-20-14(22)25-2)9-6-12(26-8-9)27(23,24)21-11-5-3-4-10(7-11)15(16,17)18/h3-8,21H,1-2H3",NQHLSGJVKFOGAI-UHFFFAOYSA-N,C15H13F3N4O2S3,434.0153,-,-,Compound_5278,Spectra_5278
5279,NULL,CAS_RN: NULL,4'-Methoxy-α-pyrrolidinopropiophenone,CC(C(=O)C1=CC=C(C=C1)OC)N2CCCC2,"InChI=1S/C14H19NO2/c1-11(15-9-3-4-10-15)14(16)12-5-7-13(17-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3",QJWOQBGBEFNYKB-UHFFFAOYSA-N,C14H19NO2,233.1416,-,-,Compound_5279,Spectra_5279
5280,1028307483,CAS_RN: 1028307-48-3,RH-34,COC1=CC=CC=C1CNCCN2C(=O)C3=CC=CC=C3NC2=O,"InChI=1S/C18H19N3O3/c1-24-16-9-5-2-6-13(16)12-19-10-11-21-17(22)14-7-3-4-8-15(14)20-18(21)23/h2-9,19H,10-12H2,1H3,(H,20,23)",NUAJBITWGGTZCM-UHFFFAOYSA-N,C18H19N3O3,325.1426,-,-,Compound_5280,Spectra_5280
5281,1103774215,CAS_RN: 1103774-21-5,MDA 77,CCCCCN1C2=C(C=CC(=C2)OC)C(=NNC(=O)C3=CC=CC=C3)C1=O,"InChI=1S/C21H23N3O3/c1-3-4-8-13-24-18-14-16(27-2)11-12-17(18)19(21(24)26)22-23-20(25)15-9-6-5-7-10-15/h5-7,9-12,14H,3-4,8,13H2,1-2H3,(H,23,25)/b22-19-",BUSVEUMKIXHTKG-QOCHGBHMSA-N,C21H23N3O3,365.1739,DTXSID8036861,DTXSID8036861,Compound_5281,Spectra_5281
5282,NULL,CAS_RN: NULL,N'-({[4-(Trifluoromethoxy)anilino]carbonyl}oxy)pyrazine-2-carboximidamide,C1=CC(=CC=C1NC(=O)ON=C(C2=NC=CN=C2)N)OC(F)(F)F,"InChI=1S/C13H10F3N5O3/c14-13(15,16)23-9-3-1-8(2-4-9)20-12(22)24-21-11(17)10-7-18-5-6-19-10/h1-7H,(H2,17,21)(H,20,22)",IKEHHWPWWIWUDL-UHFFFAOYSA-N,C13H10F3N5O3,341.0736,-,-,Compound_5282,Spectra_5282
5283,175203266,CAS_RN: 175203-26-6,"N4-(2-Hydrazino-2-oxoethyl)-2,1,3-benzothiadiazole-4-sulfonamide",C1=CC2=NSN=C2C(=C1)S(=O)(=O)NCC(=O)NN,"InChI=1S/C8H9N5O3S2/c9-11-7(14)4-10-18(15,16)6-3-1-2-5-8(6)13-17-12-5/h1-3,10H,4,9H2,(H,11,14)",DLLYSGSUPSUOPT-UHFFFAOYSA-N,C8H9N5O3S2,287.0147,DTXSID0061327,DTXSID0061327,Compound_5283,Spectra_5283
5284,NULL,CAS_RN: NULL,Methyl-1-(5-fluoropentyl)-1H-indole-3-carboxylate,O=C(OC)C1=CN(CCCCCF)C2=C1C=CC=C2,"InChI=1S/C15H18FNO2/c1-19-15(18)13-11-17(10-6-2-5-9-16)14-8-4-3-7-12(13)14/h3-4,7-8,11H,2,5-6,9-10H2,1H3",ZTIFWEBSTLDAMT-UHFFFAOYSA-N,C15H18FNO2,263.1322,-,-,Compound_5284,Spectra_5284
5285,864445476,CAS_RN: 864445-47-6,JWH-201,CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=C(C=C3)OC,"InChI=1S/C22H25NO2/c1-3-4-7-14-23-16-20(19-8-5-6-9-21(19)23)22(24)15-17-10-12-18(25-2)13-11-17/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3",KQRKUKYSZPHOKC-UHFFFAOYSA-N,C22H25NO2,335.1885,-,-,Compound_5285,Spectra_5285
5286,914458201,CAS_RN: 914458-20-1,JWH-147,CCCCCCN1C=C(C=C1C2=CC=CC=C2)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C27H27NO/c1-2-3-4-10-18-28-20-23(19-26(28)22-13-6-5-7-14-22)27(29)25-17-11-15-21-12-8-9-16-24(21)25/h5-9,11-17,19-20H,2-4,10,18H2,1H3",FRMYAMAGHYHNKF-UHFFFAOYSA-N,C27H27NO,381.2093,-,-,Compound_5286,Spectra_5286
5287,914458427,CAS_RN: 914458-42-7,JWH-309,CCCCCN1C=C(C=C1C2=CC=CC3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54,"InChI=1S/C30H27NO/c1-2-3-8-19-31-21-24(30(32)28-18-10-14-23-12-5-7-16-26(23)28)20-29(31)27-17-9-13-22-11-4-6-15-25(22)27/h4-7,9-18,20-21H,2-3,8,19H2,1H3",WVISOUYKTUUDFW-UHFFFAOYSA-N,C30H27NO,417.2093,DTXSID8039243,DTXSID8039243,Compound_5287,Spectra_5287
5288,1863065900,CAS_RN: 1863065-90-0,5-Fluoro ADB-PINACA,CC(C)(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF,"InChI=1S/C19H27FN4O2/c1-19(2,3)16(17(21)25)22-18(26)15-13-9-5-6-10-14(13)24(23-15)12-8-4-7-11-20/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3,(H2,21,25)(H,22,26)",SOYDDJYBRCNNIT-UHFFFAOYSA-N,C19H27FN4O2,362.2118,-,-,Compound_5288,Spectra_5288
5289,NULL,CAS_RN: NULL,"N2-(3-Phenyl-1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide",C1C(OC2=CC=CC=C2O1)C(=O)NC3=NNC(=C3)C4=CC=CC=C4,"InChI=1S/C18H15N3O3/c22-18(16-11-23-14-8-4-5-9-15(14)24-16)19-17-10-13(20-21-17)12-6-2-1-3-7-12/h1-10,16H,11H2,(H2,19,20,21,22)",PVENFFMOTIABFL-UHFFFAOYSA-N,C18H15N3O3,321.1113,-,-,Compound_5289,Spectra_5289
5290,39243022,CAS_RN: 39243-02-2,Pyrazolam,CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=N4,"InChI=1S/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-8H,9H2,1H3",BGRWSFIQQPVEML-UHFFFAOYSA-N,C16H12BrN5,353.0276,-,-,Compound_5290,Spectra_5290
5291,70931281,CAS_RN: 70931-28-1,1-(4-Fluorobenzyl)piperazine,C1CN(CCN1)CC2=CC=C(C=C2)F,"InChI=1S/C11H15FN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2",OOSZCNKVJAVHJI-UHFFFAOYSA-N,C11H15FN2,194.1219,-,-,Compound_5291,Spectra_5291
5292,NULL,CAS_RN: NULL,6-APDB,CC(CC1=CC2=C(CCO2)C=C1)N,"InChI=1S/C11H15NO/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9/h2-3,7-8H,4-6,12H2,1H3",VRNGXHJGMCJRSQ-UHFFFAOYSA-N,C11H15NO,177.1154,-,-,Compound_5292,Spectra_5292
5293,NULL,CAS_RN: NULL,"O6-[3-(Trifluoromethyl)benzoyl]-2,2-dimethyl-2H-chromene-6-carbohydroximamide",CC1(C=CC2=C(O1)C=CC(=C2)C(=NOC(=O)C3=CC(=CC=C3)C(F)(F)F)N)C,"InChI=1S/C20H17F3N2O3/c1-19(2)9-8-12-10-13(6-7-16(12)27-19)17(24)25-28-18(26)14-4-3-5-15(11-14)20(21,22)23/h3-11H,1-2H3,(H2,24,25)",XYVIOCKXWGYIKE-UHFFFAOYSA-N,C20H17F3N2O3,390.1191,-,-,Compound_5293,Spectra_5293
5294,NULL,CAS_RN: NULL,FAB-144,CC1(C(C1(C)C)C(=O)C2=NN(C3=CC=CC=C32)CCCCCF)C,"InChI=1S/C20H27FN2O/c1-19(2)18(20(19,3)4)17(24)16-14-10-6-7-11-15(14)23(22-16)13-9-5-8-12-21/h6-7,10-11,18H,5,8-9,12-13H2,1-4H3",LVJQJRUAYXVEGN-UHFFFAOYSA-N,C20H27FN2O,330.2107,-,-,Compound_5294,Spectra_5294
5295,NULL,CAS_RN: NULL,Mepirapim,CCCCCN1C=C(C2=CC=CC=C21)C(=O)N3CCN(CC3)C,"InChI=1S/C19H27N3O/c1-3-4-7-10-22-15-17(16-8-5-6-9-18(16)22)19(23)21-13-11-20(2)12-14-21/h5-6,8-9,15H,3-4,7,10-14H2,1-2H3",IUEFFEOHJKCBPF-UHFFFAOYSA-N,C19H27N3O,313.2154,DTXSID70353171,DTXSID70353171,Compound_5295,Spectra_5295
5296,619294358,CAS_RN: 619294-35-8,JWH-175,CCCCCN1C=C(C2=CC=CC=C21)CC3=CC=CC4=CC=CC=C43,"InChI=1S/C24H25N/c1-2-3-8-16-25-18-21(23-14-6-7-15-24(23)25)17-20-12-9-11-19-10-4-5-13-22(19)20/h4-7,9-15,18H,2-3,8,16-17H2,1H3",TYBRSILIYTUTSQ-UHFFFAOYSA-N,C24H25N,327.1987,-,-,Compound_5296,Spectra_5296
5297,NULL,CAS_RN: NULL,"2,3-Dimethylethcathinone",CC1=CC=CC(C(C(C)NCC)=O)=C1C.Cl ,"InChI=1S/C13H19NO.ClH/c1-5-14-11(4)13(15)12-8-6-7-9(2)10(12)3;/h6-8,11,14H,5H2,1-4H3;1H",MOHJBFCUMYASEI-UHFFFAOYSA-N,C13H19NO.ClH,241.1233,-,-,Compound_5297,Spectra_5297
5298,NULL,CAS_RN: NULL,4-Fluoroethcathinone,CCNC(C)C(=O)C1=CC=C(C=C1)F,"InChI=1S/C11H14FNO/c1-3-13-8(2)11(14)9-4-6-10(12)7-5-9/h4-8,13H,3H2,1-2H3",KBNVGQPMFGSPPT-UHFFFAOYSA-N,C11H14FNO,195.1059,-,-,Compound_5298,Spectra_5298
5299,1801552033,CAS_RN: 1801552-03-3,5-Fluoro AMB,CC(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF,"InChI=1S/C19H26FN3O3/c1-13(2)16(19(25)26-3)21-18(24)17-14-9-5-6-10-15(14)23(22-17)12-8-4-7-11-20/h5-6,9-10,13,16H,4,7-8,11-12H2,1-3H3,(H,21,24)/t16-/m0/s1",SAFXSUZMRLTBMM-INIZCTEOSA-N,C19H26FN3O3,363.1958,DTXSID80384815,DTXSID80384815,Compound_5299,Spectra_5299
5300,NULL,CAS_RN: NULL,Diphenidine,C1CCN(CC1)C(CC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C19H23N/c1-4-10-17(11-5-1)16-19(18-12-6-2-7-13-18)20-14-8-3-9-15-20/h1-2,4-7,10-13,19H,3,8-9,14-16H2",JQWJJJYHVHNXJH-UHFFFAOYSA-N,C19H23N,265.1830,-,-,Compound_5300,Spectra_5300
5301,NULL,CAS_RN: NULL,2C-B-FLY,C1COC2=C(C3=C(C(=C21)CCN)OCC3)Br,"InChI=1S/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-6,14H2",YZDFADGMVOSVIX-UHFFFAOYSA-N,C12H14BrNO2,283.0208,-,-,Compound_5301,Spectra_5301
5302,77872436,CAS_RN: 77872-43-6,4-Hydroxy MiPT,CC(C)N(C)CCC1=CNC2=C1C(=CC=C2)O,"InChI=1S/C14H20N2O/c1-10(2)16(3)8-7-11-9-15-12-5-4-6-13(17)14(11)12/h4-6,9-10,15,17H,7-8H2,1-3H3",RXKGHZCQFXXWFQ-UHFFFAOYSA-N,C14H20N2O,232.1576,-,-,Compound_5302,Spectra_5302
5303,NULL,CAS_RN: NULL,N-Ethyl-N-methylcathinone,CCN(C)C(C)C(=O)C1=CC=CC=C1,"InChI=1S/C12H17NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3",LOQPFJRCXJZNQV-UHFFFAOYSA-N,C12H17NO,191.1310,-,-,Compound_5303,Spectra_5303
5304,NULL,CAS_RN: NULL,Methoxphenidine,COC1=CC=CC=C1C(CC2=CC=CC=C2)N3CCCCC3,"InChI=1S/C20H25NO/c1-22-20-13-7-6-12-18(20)19(21-14-8-3-9-15-21)16-17-10-4-2-5-11-17/h2,4-7,10-13,19H,3,8-9,14-16H2,1H3",QXXCUXIRBHSITD-UHFFFAOYSA-N,C20H25NO,295.1936,-,-,Compound_5304,Spectra_5304
5305,895155267,CAS_RN: 895155-26-7,A-796260,CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCN4CCOCC4)C,"InChI=1S/C22H30N2O2/c1-21(2)20(22(21,3)4)19(25)17-15-24(18-8-6-5-7-16(17)18)10-9-23-11-13-26-14-12-23/h5-8,15,20H,9-14H2,1-4H3",ZCFHOMLAFTWDFM-UHFFFAOYSA-N,C22H30N2O2,354.2307,DTXSID70211141,DTXSID70211141,Compound_5305,Spectra_5305
5306,30896572,CAS_RN: 30896-57-2,4-Hydroxyalprazolam,CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4,"InChI=1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3",CEYGCFLPQFNPST-UHFFFAOYSA-N,C17H13ClN4O,324.0778,-,-,Compound_5306,Spectra_5306
5307,NULL,CAS_RN: NULL,3-CAF,O=C(OC1=CC(C=CC=C2)=C2C=C1)C3=NN(C4=CC=CC=C4F)C5=C3C=CC=C5,InChI=1S/C24H15FN2O2/c25-20-10-4-6-12-22(20)27-21-11-5-3-9-19(21)23(26-27)24(28)29-18-14-13-16-7-1-2-8-17(16)15-18/h1-15H,VBZWFDNXUJTAGG-UHFFFAOYSA-N,C24H15FN2O2,382.1118,-,-,Compound_5307,Spectra_5307
5308,NULL,CAS_RN: NULL,N-Ethylpentylone,CCCC(C(=O)c1ccc2c(c1)OCO2)NCC,"InChI=1S/C14H19NO3/c1-3-5-11(15-4-2)14(16)10-6-7-12-13(8-10)18-9-17-12/h6-8,11,15H,3-5,9H2,1-2H3",VERDHJIMZYXGIW-UHFFFAOYSA-N,C14H19NO3,249.1365,-,-,Compound_5308,Spectra_5308
5309,NULL,CAS_RN: NULL,"4-Methoxy-N,N-dimethylcathinone",CC(C(=O)C1=CC=C(C=C1)OC)N(C)C,"InChI=1S/C12H17NO2/c1-9(13(2)3)12(14)10-5-7-11(15-4)8-6-10/h5-9H,1-4H3",LODCRGDBFNUJIZ-UHFFFAOYSA-N,C12H17NO2,207.1259,-,-,Compound_5309,Spectra_5309
5310,NULL,CAS_RN: NULL,AMB,CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC(C(C)C)C(=O)OC,"InChI=1S/C19H27N3O3/c1-5-6-9-12-22-15-11-8-7-10-14(15)17(21-22)18(23)20-16(13(2)3)19(24)25-4/h7-8,10-11,13,16H,5-6,9,12H2,1-4H3,(H,20,23)/t16-/m0/s1",KTTMFFHXDMTTOB-INIZCTEOSA-N,C19H27N3O3,345.2052,-,-,Compound_5310,Spectra_5310
5311,1430634879,CAS_RN: 1430634-87-9,SDB-006 N-phenyl analog,CCCCCN1C=C(C2=CC=CC=C21)C(=O)NC3=CC=CC=C3,"InChI=1S/C20H22N2O/c1-2-3-9-14-22-15-18(17-12-7-8-13-19(17)22)20(23)21-16-10-5-4-6-11-16/h4-8,10-13,15H,2-3,9,14H2,1H3,(H,21,23)",SPUQBSMPSCYQLS-UHFFFAOYSA-N,C20H22N2O,306.1732,-,-,Compound_5311,Spectra_5311
5312,NULL,CAS_RN: NULL,4-Methyl-N-methylbuphedrone,CCC(C(=O)C1=CC=C(C=C1)C)N(C)C,"InChI=1S/C13H19NO/c1-5-12(14(3)4)13(15)11-8-6-10(2)7-9-11/h6-9,12H,5H2,1-4H3",UKVFBTRCNFUOFU-UHFFFAOYSA-N,C13H19NO,205.1467,-,-,Compound_5312,Spectra_5312
5313,NULL,CAS_RN: NULL,M-144,O=C(C1C(C)(C)C1(C)C)C2=C(C)N(CCCCCF)C3=C2C=CC=C3,"InChI=1S/C22H30FNO/c1-15-18(19(25)20-21(2,3)22(20,4)5)16-11-7-8-12-17(16)24(15)14-10-6-9-13-23/h7-8,11-12,20H,6,9-10,13-14H2,1-5H3",SVBIXYNVVDXJGW-UHFFFAOYSA-N,C22H30FNO,343.2311,-,-,Compound_5313,Spectra_5313
5314,NULL,CAS_RN: NULL,PX 1,c1ccc(cc1)C[C@@H](C(=N)O)N=C(c1cn(CCCCCF)c2ccccc12)O,"InChI=1S/C23H26FN3O2/c24-13-7-2-8-14-27-16-19(18-11-5-6-12-21(18)27)23(29)26-20(22(25)28)15-17-9-3-1-4-10-17/h1,3-6,9-12,16,20H,2,7-8,13-15H2,(H2,25,28)(H,26,29)/t20-/m0/s1",DDVANTXQCRMRFF-FQEVSTJZSA-N,C23H26FN3O2,395.2009,DTXSID00372330,DTXSID00372330,Compound_5314,Spectra_5314
5315,1048038909,CAS_RN: 1048038-90-9,SER-601,CCCCCN1C=C(C(=O)C2=C1C=CC(=C2)C(C)C)C(=O)NC34CC5CC(C3)CC(C5)C4,"InChI=1S/C28H38N2O2/c1-4-5-6-9-30-17-24(26(31)23-13-22(18(2)3)7-8-25(23)30)27(32)29-28-14-19-10-20(15-28)12-21(11-19)16-28/h7-8,13,17-21H,4-6,9-12,14-16H2,1-3H3,(H,29,32)",KUMKLUDNETVLDS-UHFFFAOYSA-N,C28H38N2O2,434.2933,-,-,Compound_5315,Spectra_5315
5316,1364933607,CAS_RN: 1364933-60-7,EAM-2201,CCC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF,"InChI=1S/C26H26FNO/c1-2-19-14-15-23(21-11-5-4-10-20(19)21)26(29)24-18-28(17-9-3-8-16-27)25-13-7-6-12-22(24)25/h4-7,10-15,18H,2-3,8-9,16-17H2,1H3",NSCXPXDWLZORPX-UHFFFAOYSA-N,C26H26FNO,387.1998,-,-,Compound_5316,Spectra_5316
5317,NULL,CAS_RN: NULL,"3,4-EDMC",CC(C(=O)C1=CC2=C(C=C1)OCCO2)NC,"InChI=1S/C12H15NO3/c1-8(13-2)12(14)9-3-4-10-11(7-9)16-6-5-15-10/h3-4,7-8,13H,5-6H2,1-2H3",MRFMNGZRIIBJTB-UHFFFAOYSA-N,C12H15NO3,221.1052,-,-,Compound_5317,Spectra_5317
5318,1609273882,CAS_RN: 1609273-88-2,UR-144 Degradant,O=C(CC(C)(C)C(C)=C)C1=CN(CCCCC)C2=C1C=CC=C2,"InChI=1S/C21H29NO/c1-6-7-10-13-22-15-18(17-11-8-9-12-19(17)22)20(23)14-21(4,5)16(2)3/h8-9,11-12,15H,2,6-7,10,13-14H2,1,3-5H3",NBJHWTCAQOYUND-UHFFFAOYSA-N,C21H29NO,311.2249,DTXSID80434687,DTXSID80434687,Compound_5318,Spectra_5318
5319,1364933550,CAS_RN: 1364933-55-0,THJ 018,O=C(C1=NN(CCCCC)C2=C1C=CC=C2)C3=C4C(C=CC=C4)=CC=C3 ,"InChI=1S/C23H22N2O/c1-2-3-8-16-25-21-15-7-6-13-20(21)22(24-25)23(26)19-14-9-11-17-10-4-5-12-18(17)19/h4-7,9-15H,2-3,8,16H2,1H3",VAKGBPSFDNTMDJ-UHFFFAOYSA-N,C23H22N2O,342.1732,-,-,Compound_5319,Spectra_5319
5320,NULL,CAS_RN: NULL,PX 2,O=C(N[C@@H](C(N)=O)CC1=CC=CC=C1)C2=NN(CCCCCF)C3=C2C=CC=C3,"InChI=1S/C22H25FN4O2/c23-13-7-2-8-14-27-19-12-6-5-11-17(19)20(26-27)22(29)25-18(21(24)28)15-16-9-3-1-4-10-16/h1,3-6,9-12,18H,2,7-8,13-15H2,(H2,24,28)(H,25,29)/t18-/m1/s1",OJTAHWMZBJRSIR-GOSISDBHSA-N,C22H25FN4O2,396.1962,-,-,Compound_5320,Spectra_5320
5321,NULL,CAS_RN: NULL,4-Fluoro-α-pyrrolidinopentiophenone,CCCC(C(=O)C1=CC=C(C=C1)F)N2CCCC2,"InChI=1S/C15H20FNO/c1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h6-9,14H,2-5,10-11H2,1H3",BQLSUBYYRRZHRK-UHFFFAOYSA-N,C15H20FNO,249.1529,DTXSID10381256,DTXSID10381256,Compound_5321,Spectra_5321
5322,NULL,CAS_RN: NULL,3-Methylbuphedrone,CC1=CC(C(C(NC)CC)=O)=CC=C1.Cl,"InChI=1S/C12H17NO.ClH/c1-4-11(13-3)12(14)10-7-5-6-9(2)8-10;/h5-8,11,13H,4H2,1-3H3;1H",ZICNURAKFHTJJS-UHFFFAOYSA-N,C12H17NO.ClH,227.1077,-,-,Compound_5322,Spectra_5322
5323,432047728,CAS_RN: 432047-72-8,CB-13,CCCCCOC1=CC=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C26H24O2/c1-2-3-8-18-28-25-17-16-24(21-13-6-7-14-22(21)25)26(27)23-15-9-11-19-10-4-5-12-20(19)23/h4-7,9-17H,2-3,8,18H2,1H3",RSUMDJRTAFBISX-UHFFFAOYSA-N,C26H24O2,368.1776,DTXSID90658736,DTXSID90658736,Compound_5323,Spectra_5323
5324,NULL,CAS_RN: NULL,UR-144 N-(3-Chloropentyl) analog,O=C(C1C(C)(C)C1(C)C)C2=CN(CCC(Cl)CC)C3=C2C=CC=C3 ,"InChI=1S/C21H28ClNO/c1-6-14(22)11-12-23-13-16(15-9-7-8-10-17(15)23)18(24)19-20(2,3)21(19,4)5/h7-10,13-14,19H,6,11-12H2,1-5H3",MDLQCKHWJOOCCG-UHFFFAOYSA-N,C21H28ClNO,345.1859,DTXSID00658823,DTXSID00658823,Compound_5324,Spectra_5324
5325,2647509,CAS_RN: 2647-50-9,Flubromazepam,C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3F,"InChI=1S/C15H10BrFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)",ZRKDDZBVSZLOFS-UHFFFAOYSA-N,C15H10BrFN2O,331.9961,-,-,Compound_5325,Spectra_5325
5326,NULL,CAS_RN: NULL,"3,4-Methylenedioxy-α-Pyrrolidinopropiophenone",CC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3,"InChI=1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3",NIYQOTCYXGXMPI-UHFFFAOYSA-N,C14H17NO3,247.1208,-,-,Compound_5326,Spectra_5326
5327,1150586643,CAS_RN: 1150586-64-3,CB-86,CCCCCCC(C)(C)C1=CC(=CC(=C1)OCCCCCCCC(=O)NC2CC2)O,"InChI=1S/C26H43NO3/c1-4-5-6-11-16-26(2,3)21-18-23(28)20-24(19-21)30-17-12-9-7-8-10-13-25(29)27-22-14-15-22/h18-20,22,28H,4-17H2,1-3H3,(H,27,29)",PVAOGZXUOOHSMN-UHFFFAOYSA-N,C26H43NO3,417.3243,-,-,Compound_5327,Spectra_5327
5328,824960023,CAS_RN: 824960-02-3,JWH 182,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)CCC,"InChI=1S/C27H29NO/c1-3-5-10-18-28-19-25(23-14-8-9-15-26(23)28)27(29)24-17-16-20(11-4-2)21-12-6-7-13-22(21)24/h6-9,12-17,19H,3-5,10-11,18H2,1-2H3",AKGUMDFQXWZHHS-UHFFFAOYSA-N,C27H29NO,383.2249,-,-,Compound_5328,Spectra_5328
5329,54687433,CAS_RN: 54687-43-3,"2,5-DMMA",CC(CC1=C(C=CC(=C1)OC)OC)NC,"InChI=1S/C12H19NO2/c1-9(13-2)7-10-8-11(14-3)5-6-12(10)15-4/h5-6,8-9,13H,7H2,1-4H3",RSDBPMOXIPCTPN-UHFFFAOYSA-N,C12H19NO2,209.1416,DTXSID90355314,DTXSID90355314,Compound_5329,Spectra_5329
5330,1345966779,CAS_RN: 1345966-77-9,RCS-4-C4-homolog,CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C=C3)OC,"InChI=1S/C20H21NO2/c1-3-4-13-21-14-18(17-7-5-6-8-19(17)21)20(22)15-9-11-16(23-2)12-10-15/h5-12,14H,3-4,13H2,1-2H3",INTUAOVLJFCJIP-UHFFFAOYSA-N,C20H21NO2,307.1572,-,-,Compound_5330,Spectra_5330
5331,162934749,CAS_RN: 162934-74-9,JWH 031,CCCCCCN1C=CC(=C1)C(=O)C2=CC=CC3=CC=CC=C32,"InChI=1S/C21H23NO/c1-2-3-4-7-14-22-15-13-18(16-22)21(23)20-12-8-10-17-9-5-6-11-19(17)20/h5-6,8-13,15-16H,2-4,7,14H2,1H3",QTWPXDHMBKIWDK-UHFFFAOYSA-N,C21H23NO,305.1780,-,-,Compound_5331,Spectra_5331
5332,1210004128,CAS_RN: 1210004-12-8,JZL195,c1ccc(cc1)Oc1cccc(c1)CN1CCN(CC1)C(=O)Oc1ccc(cc1)N(=O)=O,"InChI=1S/C24H23N3O5/c28-24(32-22-11-9-20(10-12-22)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-21-6-2-1-3-7-21/h1-12,17H,13-16,18H2",QNYRAEKLMNDRFY-UHFFFAOYSA-N,C24H23N3O5,433.1638,-,-,Compound_5332,Spectra_5332
5333,1391486126,CAS_RN: 1391486-12-6,Cl2201,O=C(C1=CC=C(Cl)C2=C1C=CC=C2)C3=CN(CCCCCF)C4=C3C=CC=C4 ,"InChI=1S/C24H21ClFNO/c25-22-13-12-20(17-8-2-3-9-18(17)22)24(28)21-16-27(15-7-1-6-14-26)23-11-5-4-10-19(21)23/h2-5,8-13,16H,1,6-7,14-15H2",MJSLVWWUOKKZTQ-UHFFFAOYSA-N,C24H21ClFNO,393.1296,-,-,Compound_5333,Spectra_5333
5334,914458223,CAS_RN: 914458-22-3,JWH-370,CCCCCN1C=C(C=C1C2=CC=CC=C2C)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C27H27NO/c1-3-4-9-17-28-19-22(18-26(28)23-14-7-5-11-20(23)2)27(29)25-16-10-13-21-12-6-8-15-24(21)25/h5-8,10-16,18-19H,3-4,9,17H2,1-2H3",HZMLAMXVETUEJZ-UHFFFAOYSA-N,C27H27NO,381.2093,DTXSID90717796,DTXSID90717796,Compound_5334,Spectra_5334
5335,NULL,CAS_RN: NULL,DOI,CC(CC1=CC(=C(C=C1OC)I)OC)N,"InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3",BGMZUEKZENQUJY-UHFFFAOYSA-N,C11H16INO2,321.0226,-,-,Compound_5335,Spectra_5335
5336,209414095,CAS_RN: 209414-09-5,JWH 020,CCCCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C26H27NO/c1-2-3-4-5-10-18-27-19-24(22-15-8-9-17-25(22)27)26(28)23-16-11-13-20-12-6-7-14-21(20)23/h6-9,11-17,19H,2-5,10,18H2,1H3",IHKDUDCDUKFOKK-UHFFFAOYSA-N,C26H27NO,369.2093,-,-,Compound_5336,Spectra_5336
5337,4676395,CAS_RN: 4676-39-5,Methyl piperonyl ketone,CC(=O)CC1=CC2=C(C=C1)OCO2,"InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3",XIYKRJLTYKUWAM-UHFFFAOYSA-N,C10H10O3,178.0630,-,-,Compound_5337,Spectra_5337
5338,NULL,CAS_RN: NULL,3C-P,CCCOC1=C(C=C(C=C1OC)CC(C)N)OC,"InChI=1S/C14H23NO3/c1-5-6-18-14-12(16-3)8-11(7-10(2)15)9-13(14)17-4/h8-10H,5-7,15H2,1-4H3",KKMCHCCXGKYEKJ-UHFFFAOYSA-N,C14H23NO3,253.1678,-,-,Compound_5338,Spectra_5338
5339,2975419,CAS_RN: 2975-41-9,2-AI,C1C(CC2=CC=CC=C21)N,"InChI=1S/C9H11N/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6,10H2",LMHHFZAXSANGGM-UHFFFAOYSA-N,C9H11N,133.0891,DTXSID00170510,DTXSID00170510,Compound_5339,Spectra_5339
5340,NULL,CAS_RN: NULL,25I-NBOH,COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)I,"InChI=1S/C17H20INO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3",FEUZHYRXGQTBRO-UHFFFAOYSA-N,C17H20INO3,413.0488,DTXSID30228492,DTXSID30228492,Compound_5340,Spectra_5340
5341,94155,CAS_RN: 94-15-5,Dimethocaine,CCN(CC)CC(C)(C)COC(=O)C1=CC=C(C=C1)N,"InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3",OWQIUQKMMPDHQQ-UHFFFAOYSA-N,C16H26N2O2,278.1994,-,-,Compound_5341,Spectra_5341
5342,NULL,CAS_RN: NULL,2C-T,COC1=CC(=C(C=C1CCN)OC)SC,"InChI=1S/C11H17NO2S/c1-13-9-7-11(15-3)10(14-2)6-8(9)4-5-12/h6-7H,4-5,12H2,1-3H3",UPZMYCMLLQTYEM-UHFFFAOYSA-N,C11H17NO2S,227.0980,-,-,Compound_5342,Spectra_5342
5343,NULL,CAS_RN: NULL,3-Methylmethcathinone,CC1=CC=CC(=C1)C(=O)C(C)NC,"InChI=1S/C11H15NO/c1-8-5-4-6-10(7-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3",QDNXSIYWHYGMCD-UHFFFAOYSA-N,C11H15NO,177.1154,-,-,Compound_5343,Spectra_5343
5344,1391484802,CAS_RN: 1391484-80-2,MN-18,CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC3=CC=CC4=CC=CC=C43,"InChI=1S/C23H23N3O/c1-2-3-8-16-26-21-15-7-6-13-19(21)22(25-26)23(27)24-20-14-9-11-17-10-4-5-12-18(17)20/h4-7,9-15H,2-3,8,16H2,1H3,(H,24,27)",UJKHLVOEXULDRU-UHFFFAOYSA-N,C23H23N3O,357.1841,-,-,Compound_5344,Spectra_5344
5345,NULL,CAS_RN: NULL,"3,4-MDPA",CCCNC(C)CC1=CC2=C(C=C1)OCO2,"InChI=1S/C13H19NO2/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12/h4-5,8,10,14H,3,6-7,9H2,1-2H3",LBXMQBTXOLBCCA-UHFFFAOYSA-N,C13H19NO2,221.1416,-,-,Compound_5345,Spectra_5345
5346,NULL,CAS_RN: NULL,3-Fluoroethcathinone,CCNC(C)C(=O)C1=CC(=CC=C1)F,"InChI=1S/C11H14FNO/c1-3-13-8(2)11(14)9-5-4-6-10(12)7-9/h4-8,13H,3H2,1-2H3",DTCAGAIFZCHZFO-UHFFFAOYSA-N,C11H14FNO,195.1059,-,-,Compound_5346,Spectra_5346
5347,1863065820,CAS_RN: 1863065-82-0,5-Fluoro ADBICA,CC(C)(C)C(C(=O)N)NC(=O)C1=CN(C2=CC=CC=C21)CCCCCF,"InChI=1S/C20H28FN3O2/c1-20(2,3)17(18(22)25)23-19(26)15-13-24(12-8-4-7-11-21)16-10-6-5-9-14(15)16/h5-6,9-10,13,17H,4,7-8,11-12H2,1-3H3,(H2,22,25)(H,23,26)",ITZSOCZDFSHNCL-UHFFFAOYSA-N,C20H28FN3O2,361.2166,-,-,Compound_5347,Spectra_5347
5348,NULL,CAS_RN: NULL,3-Bromomethcathinone,CC(C(=O)C1=CC(=CC=C1)Br)NC,"InChI=1S/C10H12BrNO/c1-7(12-2)10(13)8-4-3-5-9(11)6-8/h3-7,12H,1-2H3",PXLYROINIXKFAW-UHFFFAOYSA-N,C10H12BrNO,241.0102,-,-,Compound_5348,Spectra_5348
5349,NULL,CAS_RN: NULL,"2,4-Dimethylethcathinone",CCNC(C)C(=O)C1=C(C=C(C=C1)C)C,"InChI=1S/C13H19NO/c1-5-14-11(4)13(15)12-7-6-9(2)8-10(12)3/h6-8,11,14H,5H2,1-4H3",SJPGBKUKQFPPPH-UHFFFAOYSA-N,C13H19NO,205.1467,-,-,Compound_5349,Spectra_5349
5350,NULL,CAS_RN: NULL,2-Fluoromethamphetamine,CC(CC1=CC=CC=C1F)NC,"InChI=1S/C10H14FN/c1-8(12-2)7-9-5-3-4-6-10(9)11/h3-6,8,12H,7H2,1-2H3",XNWIKJYFOIDUGD-UHFFFAOYSA-N,C10H14FN,167.1110,-,-,Compound_5350,Spectra_5350
5351,1400742428,CAS_RN: 1400742-42-8,QUCHIC,C1CCC(CC1)CN2C=C(C3=CC=CC=C32)C(=O)OC4=CC=CC5=C4N=CC=C5,"InChI=1S/C25H24N2O2/c28-25(29-23-14-6-10-19-11-7-15-26-24(19)23)21-17-27(16-18-8-2-1-3-9-18)22-13-5-4-12-20(21)22/h4-7,10-15,17-18H,1-3,8-9,16H2",RHYGTJXOHOGQGI-UHFFFAOYSA-N,C25H24N2O2,384.1838,-,-,Compound_5351,Spectra_5351
5352,1445580608,CAS_RN: 1445580-60-8,5-Fluoro NNEI,C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CN(C4=CC=CC=C43)CCCCCF,"InChI=1S/C24H23FN2O/c25-15-6-1-7-16-27-17-21(20-12-4-5-14-23(20)27)24(28)26-22-13-8-10-18-9-2-3-11-19(18)22/h2-5,8-14,17H,1,6-7,15-16H2,(H,26,28)",DJKVOBZLMBHFKX-UHFFFAOYSA-N,C24H23FN2O,374.1794,-,-,Compound_5352,Spectra_5352
5353,96096558,CAS_RN: 96096-55-8,5-Methoxy MiPT,CC(C)N(C)CCC1=CNC2=C1C=C(C=C2)OC,"InChI=1S/C15H22N2O/c1-11(2)17(3)8-7-12-10-16-15-6-5-13(18-4)9-14(12)15/h5-6,9-11,16H,7-8H2,1-4H3",HEDOODBJFVUQMS-UHFFFAOYSA-N,C15H22N2O,246.1732,DTXSID80648525,DTXSID80648525,Compound_5353,Spectra_5353
5354,NULL,CAS_RN: NULL,2-Methyl-α-pyrrolidinopropiophenone,CC1=CC=CC=C1C(=O)C(C)N2CCCC2,"InChI=1S/C14H19NO/c1-11-7-3-4-8-13(11)14(16)12(2)15-9-5-6-10-15/h3-4,7-8,12H,5-6,9-10H2,1-2H3",ITKKRQLIQITCHA-UHFFFAOYSA-N,C14H19NO,217.1467,DTXSID50745434,DTXSID50745434,Compound_5354,Spectra_5354
5355,1445583516,CAS_RN: 1445583-51-6,ADB-FUBINACA,CC(C)(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,"InChI=1S/C21H23FN4O2/c1-21(2,3)18(19(23)27)24-20(28)17-15-6-4-5-7-16(15)26(25-17)12-13-8-10-14(22)11-9-13/h4-11,18H,12H2,1-3H3,(H2,23,27)(H,24,28)",ZSSGCSINPVBLQD-UHFFFAOYSA-N,C21H23FN4O2,382.1805,-,-,Compound_5355,Spectra_5355
5356,NULL,CAS_RN: NULL,"1-(2,3-Dichlorophenyl)piperazine",C1CN(CCN1)C2=C(C(=CC=C2)Cl)Cl,"InChI=1S/C10H12Cl2N2/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14/h1-3,13H,4-7H2",UDQMXYJSNNCRAS-UHFFFAOYSA-N,C10H12Cl2N2,230.0378,-,-,Compound_5356,Spectra_5356
5357,83729015,CAS_RN: 83729-01-5,Salvinorin A,CC(=O)OC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)C4=COC=C4)C)C(=O)OC,"InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19?,22-,23-/m0/s1",OBSYBRPAKCASQB-LKTZHPIXSA-N,C23H28O8,432.1784,-,-,Compound_5357,Spectra_5357
5358,NULL,CAS_RN: NULL,NRG-3,O=C(C(NC)CCC)C1=CC2=CC=CC=C2C=C1.Cl,"InChI=1S/C16H19NO.ClH/c1-3-6-15(17-2)16(18)14-10-9-12-7-4-5-8-13(12)11-14;/h4-5,7-11,15,17H,3,6H2,1-2H3;1H",ZGCURDBVAZMAEH-UHFFFAOYSA-N,C16H19NO.ClH,277.1233,-,-,Compound_5358,Spectra_5358
5359,NULL,CAS_RN: NULL,5-Fluoropentyl-3-pyridinoylindole,O=C(C1=CC=CN=C1)C2=CN(CCCCCF)C3=C2C=CC=C3.Cl ,"InChI=1S/C19H19FN2O.ClH/c20-10-4-1-5-12-22-14-17(16-8-2-3-9-18(16)22)19(23)15-7-6-11-21-13-15;/h2-3,6-9,11,13-14H,1,4-5,10,12H2;1H",SFXRCSSPYNUKND-UHFFFAOYSA-N,C19H19FN2O.ClH,346.1248,-,-,Compound_5359,Spectra_5359
5360,335161198,CAS_RN: 335161-19-8,AM2232,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCC#N,"InChI=1S/C24H20N2O/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,16H2",VWVAIBKHFCUSMD-UHFFFAOYSA-N,C24H20N2O,352.1576,-,-,Compound_5360,Spectra_5360
5361,22204893,CAS_RN: 22204-89-3,4-Hydroxy DET,CCN(CC)CCC1=CNC2=C1C(=CC=C2)O,"InChI=1S/C14H20N2O/c1-3-16(4-2)9-8-11-10-15-12-6-5-7-13(17)14(11)12/h5-7,10,15,17H,3-4,8-9H2,1-2H3",OHHYMKDBKJPILO-UHFFFAOYSA-N,C14H20N2O,232.1576,DTXSID60430920,DTXSID60430920,Compound_5361,Spectra_5361
5362,NULL,CAS_RN: NULL,2C-G,CC1=C(C=C(C(=C1C)OC)CCN)OC,"InChI=1S/C12H19NO2/c1-8-9(2)12(15-4)10(5-6-13)7-11(8)14-3/h7H,5-6,13H2,1-4H3",NFOHGLKGLZIHJQ-UHFFFAOYSA-N,C12H19NO2,209.1416,-,-,Compound_5362,Spectra_5362
5363,133438581,CAS_RN: 133438-58-1,JWH-193,CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCN5CCOCC5,"InChI=1S/C26H26N2O2/c1-19-10-11-23(21-7-3-2-6-20(19)21)26(29)24-18-28(25-9-5-4-8-22(24)25)13-12-27-14-16-30-17-15-27/h2-11,18H,12-17H2,1H3",ICKWPPYMDARCKJ-UHFFFAOYSA-N,C26H26N2O2,398.1994,DTXSID40513609,DTXSID40513609,Compound_5363,Spectra_5363
5364,NULL,CAS_RN: NULL,"2,3-Methylenedioxyamphetamine",CC(CC1=C2C(=CC=C1)OCO2)N,"InChI=1S/C10H13NO2/c1-7(11)5-8-3-2-4-9-10(8)13-6-12-9/h2-4,7H,5-6,11H2,1H3",XOOVOZRNDZPGLF-UHFFFAOYSA-N,C10H13NO2,179.0946,-,-,Compound_5364,Spectra_5364
5365,NULL,CAS_RN: NULL,3C-B-Fly,CC(CC1=C2CCOC2=C(C3=C1OCC3)Br)N,"InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3",FKRREVSELFOLDT-UHFFFAOYSA-N,C13H16BrNO2,297.0364,-,-,Compound_5365,Spectra_5365
5366,94597,CAS_RN: 94-59-7,Safrole,C=CCC1=CC2=C(C=C1)OCO2,"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",ZMQAAUBTXCXRIC-UHFFFAOYSA-N,C10H10O2,162.0681,-,-,Compound_5366,Spectra_5366
5367,NULL,CAS_RN: NULL,UR-144 N-(4-Chloropentyl) analog,O=C(C1C(C)(C)C1(C)C)C2=CN(CCCC(Cl)C)C3=C2C=CC=C3 ,"InChI=1S/C21H28ClNO/c1-14(22)9-8-12-23-13-16(15-10-6-7-11-17(15)23)18(24)19-20(2,3)21(19,4)5/h6-7,10-11,13-14,19H,8-9,12H2,1-5H3",UOFHQAJWQKZFDB-UHFFFAOYSA-N,C21H28ClNO,345.1859,DTXSID30388848,DTXSID30388848,Compound_5367,Spectra_5367
5368,1137048,CAS_RN: 1137-04-8,5-Methoxy AMT,CC(CC1=CNC2=C1C=C(C=C2)OC)N,"InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3",OGNJZVNNKBZFRM-UHFFFAOYSA-N,C12H16N2O,204.1263,-,-,Compound_5368,Spectra_5368
5369,NULL,CAS_RN: NULL,2-Methoxy ketamine,CNC1(CCCCC1=O)C2=CC=CC=C2OC,"InChI=1S/C14H19NO2/c1-15-14(10-6-5-9-13(14)16)11-7-3-4-8-12(11)17-2/h3-4,7-8,15H,5-6,9-10H2,1-2H3",OYAUVHORXFUVAJ-UHFFFAOYSA-N,C14H19NO2,233.1416,DTXSID40433914,DTXSID40433914,Compound_5369,Spectra_5369
5370,824959833,CAS_RN: 824959-83-3,JWH 213,CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)CC)C,"InChI=1S/C27H29NO/c1-4-6-11-18-28-19(3)26(24-14-9-10-15-25(24)28)27(29)23-17-16-20(5-2)21-12-7-8-13-22(21)23/h7-10,12-17H,4-6,11,18H2,1-3H3",JAVDQKMSPNBPCK-UHFFFAOYSA-N,C27H29NO,383.2249,-,-,Compound_5370,Spectra_5370
5371,1445577683,CAS_RN: 1445577-68-3,JWH 122 N-(4-pentenyl) analog,CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCC=C,"InChI=1S/C25H23NO/c1-3-4-9-16-26-17-23(21-12-7-8-13-24(21)26)25(27)22-15-14-18(2)19-10-5-6-11-20(19)22/h3,5-8,10-15,17H,1,4,9,16H2,2H3",FJRCMNJZLRNCND-UHFFFAOYSA-N,C25H23NO,353.1780,-,-,Compound_5371,Spectra_5371
5372,NULL,CAS_RN: NULL,"3,4-DHMA",CC(CC1=CC(=C(C=C1)O)O)NC,"InChI=1S/C10H15NO2/c1-7(11-2)5-8-3-4-9(12)10(13)6-8/h3-4,6-7,11-13H,5H2,1-2H3",NTCPGTZTPGFNOM-UHFFFAOYSA-N,C10H15NO2,181.1103,-,-,Compound_5372,Spectra_5372
5373,316189749,CAS_RN: 316189-74-9,JWH-098,CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)OC)C,"InChI=1S/C26H27NO2/c1-4-5-10-17-27-18(2)25(22-13-8-9-14-23(22)27)26(28)21-15-16-24(29-3)20-12-7-6-11-19(20)21/h6-9,11-16H,4-5,10,17H2,1-3H3",CNTCHEBQQFICNR-UHFFFAOYSA-N,C26H27NO2,385.2042,DTXSID7040520,DTXSID7040520,Compound_5373,Spectra_5373
5374,155471093,CAS_RN: 155471-09-3,JWH 016,CCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)C,"InChI=1S/C24H23NO/c1-3-4-16-25-17(2)23(21-13-7-8-15-22(21)25)24(26)20-14-9-11-18-10-5-6-12-19(18)20/h5-15H,3-4,16H2,1-2H3",QKXRHYJSCZFHEK-UHFFFAOYSA-N,C24H23NO,341.1780,-,-,Compound_5374,Spectra_5374
5375,132367761,CAS_RN: 132367-76-1,5-IAI,C1C(CC2=C1C=CC(=C2)I)N,"InChI=1S/C9H10IN/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3,9H,4-5,11H2",BIHPYCDDPGNWQO-UHFFFAOYSA-N,C9H10IN,258.9858,DTXSID40196936,DTXSID40196936,Compound_5375,Spectra_5375
5376,459029,CAS_RN: 459-02-9,4-Fluoroamphetamine,CC(CC1=CC=C(C=C1)F)N,"InChI=1S/C9H12FN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3",DGXWNDGLEOIEGT-UHFFFAOYSA-N,C9H12FN,153.0954,-,-,Compound_5376,Spectra_5376
5377,895155574,CAS_RN: 895155-57-4,A-834735,CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CC4CCOCC4)C,"InChI=1S/C22H29NO2/c1-21(2)20(22(21,3)4)19(24)17-14-23(13-15-9-11-25-12-10-15)18-8-6-5-7-16(17)18/h5-8,14-15,20H,9-13H2,1-4H3",NQTMRZNYLIGQCF-UHFFFAOYSA-N,C22H29NO2,339.2198,DTXSID40183902,DTXSID40183902,Compound_5377,Spectra_5377
5378,NULL,CAS_RN: NULL,3-Ethylethcathinone,CCC1=CC=CC(=C1)C(=O)C(C)NCC,"InChI=1S/C13H19NO/c1-4-11-7-6-8-12(9-11)13(15)10(3)14-5-2/h6-10,14H,4-5H2,1-3H3",ZGWFZYCOHXHOHU-UHFFFAOYSA-N,C13H19NO,205.1467,DTXSID80433993,DTXSID80433993,Compound_5378,Spectra_5378
5379,NULL,CAS_RN: NULL,"4-Ethyl-N,N-dimethylcathinone",CCC1=CC=C(C=C1)C(=O)C(C)N(C)C,"InChI=1S/C13H19NO/c1-5-11-6-8-12(9-7-11)13(15)10(2)14(3)4/h6-10H,5H2,1-4H3",IJXRTMSYZBTQFS-UHFFFAOYSA-N,C13H19NO,205.1467,DTXSID40240185,DTXSID40240185,Compound_5379,Spectra_5379
5380,NULL,CAS_RN: NULL,2-Fluoroethcathinone,CCNC(C)C(=O)C1=CC=CC=C1F,"InChI=1S/C11H14FNO/c1-3-13-8(2)11(14)9-6-4-5-7-10(9)12/h4-8,13H,3H2,1-2H3",HTIPESHOKKKFAV-UHFFFAOYSA-N,C11H14FNO,195.1059,DTXSID60487530,DTXSID60487530,Compound_5380,Spectra_5380
5381,NULL,CAS_RN: NULL,4-Hydroxy DiPT,CC(C)N(CCC1=CNC2=C1C(=CC=C2)O)C(C)C,"InChI=1S/C16H24N2O/c1-11(2)18(12(3)4)9-8-13-10-17-14-6-5-7-15(19)16(13)14/h5-7,10-12,17,19H,8-9H2,1-4H3",KBRYKXCBGISXQV-UHFFFAOYSA-N,C16H24N2O,260.1889,-,-,Compound_5381,Spectra_5381
5382,NULL,CAS_RN: NULL,MCOPPB,CC1(CCCCCCC1)N2CCC(CC2)N3C4=CC=CC=C4N=C3C5CCCNC5,"InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3/t21-/m1/s1",CYYNMPPFEJPBJD-OAQYLSRUSA-N,C26H40N4,408.3253,-,-,Compound_5382,Spectra_5382
5383,1400742133,CAS_RN: 1400742-13-3,AKB48 N-(5-Fluoropentyl) analog,C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CCCCCF,"InChI=1S/C23H30FN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)",UCMFSGVIEPXYIV-UHFFFAOYSA-N,C23H30FN3O,383.2373,DTXSID50339877,DTXSID50339877,Compound_5383,Spectra_5383
5384,209414051,CAS_RN: 209414-05-1,JWH 071,CCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C21H17NO/c1-2-22-14-19(17-11-5-6-13-20(17)22)21(23)18-12-7-9-15-8-3-4-10-16(15)18/h3-14H,2H2,1H3",DFUBISUWTFPBFB-UHFFFAOYSA-N,C21H17NO,299.1310,-,-,Compound_5384,Spectra_5384
5385,1338925113,CAS_RN: 1338925-11-3,NNEI,CCCCCN1C=C(C2=CC=CC=C21)C(=O)NC3=CC=CC4=CC=CC=C43,"InChI=1S/C24H24N2O/c1-2-3-8-16-26-17-21(20-13-6-7-15-23(20)26)24(27)25-22-14-9-11-18-10-4-5-12-19(18)22/h4-7,9-15,17H,2-3,8,16H2,1H3,(H,25,27)",GWCQNKRMTGVYIZ-UHFFFAOYSA-N,C24H24N2O,356.1889,-,-,Compound_5385,Spectra_5385
5386,NULL,CAS_RN: NULL,(R)-(-)-MT-45,C1CCC(CC1)N2CCN(CC2)C(CC3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C24H32N2/c1-4-10-21(11-5-1)20-24(22-12-6-2-7-13-22)26-18-16-25(17-19-26)23-14-8-3-9-15-23/h1-2,4-7,10-13,23-24H,3,8-9,14-20H2/t24-/m1/s1",IGBRRSIHEGCUEN-XMMPIXPASA-N,C24H32N2,348.2565,DTXSID40438606,DTXSID40438606,Compound_5386,Spectra_5386
5387,21005630,CAS_RN: 21005-63-0,6-IT,CC(CC1=CC2=C(C=C1)C=CN2)N,"InChI=1S/C11H14N2/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9/h2-5,7-8,13H,6,12H2,1H3",QCFIFKAOUKPFPU-UHFFFAOYSA-N,C11H14N2,174.1157,-,-,Compound_5387,Spectra_5387
5388,548461821,CAS_RN: 548461-82-1,JWH-149,CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)C)C,"InChI=1S/C26H27NO/c1-4-5-10-17-27-19(3)25(23-13-8-9-14-24(23)27)26(28)22-16-15-18(2)20-11-6-7-12-21(20)22/h6-9,11-16H,4-5,10,17H2,1-3H3",JTJAMXUOXJGSCW-UHFFFAOYSA-N,C26H27NO,369.2093,DTXSID90640530,DTXSID90640530,Compound_5388,Spectra_5388
5389,166599764,CAS_RN: 166599-76-4,JWH-198,COC1=CC=C(C2=CC=CC=C21)C(=O)C3=CN(C4=CC=CC=C43)CCN5CCOCC5,"InChI=1S/C26H26N2O3/c1-30-25-11-10-22(19-6-2-3-8-21(19)25)26(29)23-18-28(24-9-5-4-7-20(23)24)13-12-27-14-16-31-17-15-27/h2-11,18H,12-17H2,1H3",QWHSUXWDDKWTOG-UHFFFAOYSA-N,C26H26N2O3,414.1943,DTXSID40856801,DTXSID40856801,Compound_5389,Spectra_5389
5390,NULL,CAS_RN: NULL,4-Acetoxy DMT,CC(=O)OC1=CC=CC2=C1C(=CN2)CCN(C)C,"InChI=1S/C14H18N2O2/c1-10(17)18-13-6-4-5-12-14(13)11(9-15-12)7-8-16(2)3/h4-6,9,15H,7-8H2,1-3H3",RTLRUOSYLFOFHV-UHFFFAOYSA-N,C14H18N2O2,246.1368,-,-,Compound_5390,Spectra_5390
5391,695213593,CAS_RN: 695213-59-3,SDB-006,CCCCCN1C=C(C2=CC=CC=C21)C(=O)NCC3=CC=CC=C3,"InChI=1S/C21H24N2O/c1-2-3-9-14-23-16-19(18-12-7-8-13-20(18)23)21(24)22-15-17-10-5-4-6-11-17/h4-8,10-13,16H,2-3,9,14-15H2,1H3,(H,22,24)",OLACYTSBFXCDOH-UHFFFAOYSA-N,C21H24N2O,320.1889,DTXSID90242114,DTXSID90242114,Compound_5391,Spectra_5391
5392,NULL,CAS_RN: NULL,25I-NBF,COC1=CC(=C(C=C1CCNCC2=CC=CC=C2F)OC)I,"InChI=1S/C17H19FINO2/c1-21-16-10-15(19)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-14(13)18/h3-6,9-10,20H,7-8,11H2,1-2H3",LPBKNBHMWRBPHT-UHFFFAOYSA-N,C17H19FINO2,415.0445,-,-,Compound_5392,Spectra_5392
5393,NULL,CAS_RN: NULL,MT-45,C1CCC(CC1)N2CCN(CC2)C(CC3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C24H32N2/c1-4-10-21(11-5-1)20-24(22-12-6-2-7-13-22)26-18-16-25(17-19-26)23-14-8-3-9-15-23/h1-2,4-7,10-13,23-24H,3,8-9,14-20H2",IGBRRSIHEGCUEN-UHFFFAOYSA-N,C24H32N2,348.2565,-,-,Compound_5393,Spectra_5393
5394,NULL,CAS_RN: NULL,"3,4-EDMA",CC(CC1=CC2=C(C=C1)OCCO2)NC,"InChI=1S/C12H17NO2/c1-9(13-2)7-10-3-4-11-12(8-10)15-6-5-14-11/h3-4,8-9,13H,5-7H2,1-2H3",UJKWLAZYSLJTKA-UHFFFAOYSA-N,C12H17NO2,207.1259,-,-,Compound_5394,Spectra_5394
5395,NULL,CAS_RN: NULL,JWH 073 6-methoxyindole analog,O=C(C1=CN(CCCC)C2=C1C=CC(OC)=C2)C3=CC=CC4=C3C=CC=C4 ,"InChI=1S/C24H23NO2/c1-3-4-14-25-16-22(20-13-12-18(27-2)15-23(20)25)24(26)21-11-7-9-17-8-5-6-10-19(17)21/h5-13,15-16H,3-4,14H2,1-2H3",YFQNBXNHANIAJR-UHFFFAOYSA-N,C24H23NO2,357.1729,-,-,Compound_5395,Spectra_5395
5396,NULL,CAS_RN: NULL,4-Fluoro buphedrone,CCC(C(=O)C1=CC=C(C=C1)F)NC,"InChI=1S/C11H14FNO/c1-3-10(13-2)11(14)8-4-6-9(12)7-5-8/h4-7,10,13H,3H2,1-2H3",NEZHKHMZNSFKGS-UHFFFAOYSA-N,C11H14FNO,195.1059,-,-,Compound_5396,Spectra_5396
5397,4765100,CAS_RN: 4765-10-0,5-Methoxy-α-ethyltryptamine,CCC(CC1=CNC2=C1C=C(C=C2)OC)N,"InChI=1S/C13H18N2O/c1-3-10(14)6-9-8-15-13-5-4-11(16-2)7-12(9)13/h4-5,7-8,10,15H,3,6,14H2,1-2H3",JHTPCKWBFLMJMQ-UHFFFAOYSA-N,C13H18N2O,218.1419,-,-,Compound_5397,Spectra_5397
5398,784138085,CAS_RN: 784138-08-5,(+/-)-ORG 28611,CC1CN(CCN1C)C(=O)C2=CN(C3=C2C=CC=C3OC)CC4CCCCC4,"InChI=1S/C23H33N3O2/c1-17-14-25(13-12-24(17)2)23(27)20-16-26(15-18-8-5-4-6-9-18)22-19(20)10-7-11-21(22)28-3/h7,10-11,16-18H,4-6,8-9,12-15H2,1-3H3",ONXJNAIZJKLJGA-UHFFFAOYSA-N,C23H33N3O2,383.2573,DTXSID90187157,DTXSID90187157,Compound_5398,Spectra_5398
5399,NULL,CAS_RN: NULL,α-Pyrrolidinopentiothiophenone,CCCC(C(=O)C1=CC=CS1)N2CCCC2,"InChI=1S/C13H19NOS/c1-2-6-11(14-8-3-4-9-14)13(15)12-7-5-10-16-12/h5,7,10-11H,2-4,6,8-9H2,1H3",OOSRPGUQJAKBLV-UHFFFAOYSA-N,C13H19NOS,237.1187,DTXSID60176755,DTXSID60176755,Compound_5399,Spectra_5399
5400,NULL,CAS_RN: NULL,N-Propylamphetamine,CCCNC(C)CC1=CC=CC=C1,"InChI=1S/C12H19N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3",SNPGTHLGFHVIDA-UHFFFAOYSA-N,C12H19N,177.1517,DTXSID70174848,DTXSID70174848,Compound_5400,Spectra_5400
5401,1616469067,CAS_RN: 1616469-06-7,UR-144 N-Heptyl analog,CCCCCCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C,"InChI=1S/C23H33NO/c1-6-7-8-9-12-15-24-16-18(17-13-10-11-14-19(17)24)20(25)21-22(2,3)23(21,4)5/h10-11,13-14,16,21H,6-9,12,15H2,1-5H3",VMYRYXPWWCSDCO-UHFFFAOYSA-N,C23H33NO,339.2562,DTXSID70158108,DTXSID70158108,Compound_5401,Spectra_5401
5402,NULL,CAS_RN: NULL,SDB-005,O=C(OC1=C(C=CC=C2)C2=CC=C1)C3=NN(CCCCC)C4=CC=CC=C43 ,"InChI=1S/C23H22N2O2/c1-2-3-8-16-25-20-14-7-6-13-19(20)22(24-25)23(26)27-21-15-9-11-17-10-4-5-12-18(17)21/h4-7,9-15H,2-3,8,16H2,1H3",JBVNFKZVDLFOAY-UHFFFAOYSA-N,C23H22N2O2,358.1681,-,-,Compound_5402,Spectra_5402
5403,1366068043,CAS_RN: 1366068-04-3,JWH-424,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=C3C(=CC=C4)Br,"InChI=1S/C24H22BrNO/c1-2-3-6-15-26-16-20(18-11-4-5-14-22(18)26)24(27)19-12-7-9-17-10-8-13-21(25)23(17)19/h4-5,7-14,16H,2-3,6,15H2,1H3",QXZYVJRMQVOOEQ-UHFFFAOYSA-N,C24H22BrNO,419.0885,DTXSID80434288,DTXSID80434288,Compound_5403,Spectra_5403
5404,501926825,CAS_RN: 501926-82-5,MN-25,CC1(C2CCC(C2)(C1NC(=O)C3=CN(C4=C3C=CC=C4OC)CCN5CCOCC5)C)C,"InChI=1S/C26H37N3O3/c1-25(2)18-8-9-26(3,16-18)24(25)27-23(30)20-17-29(11-10-28-12-14-32-15-13-28)22-19(20)6-5-7-21(22)31-4/h5-7,17-18,24H,8-16H2,1-4H3,(H,27,30)/t18-,24-,26+/m1/s1",VQGDMQICNRCQEH-UFKXBGGNSA-N,C26H37N3O3,439.2835,DTXSID0021254,DTXSID0021254,Compound_5404,Spectra_5404
5405,91295748,CAS_RN: 91295-74-8,ATM4 4-acetoxy analog,CC(=O)N(C)CCC1=C2C=CC3=C(C2=CC(=C1)OC)C(=C(C=C3)OC)OC(=O)C,"InChI=1S/C23H25NO5/c1-14(25)24(3)11-10-17-12-18(27-4)13-20-19(17)8-6-16-7-9-21(28-5)23(22(16)20)29-15(2)26/h6-9,12-13H,10-11H2,1-5H3",IQCNMUAWZXTDNZ-UHFFFAOYSA-N,C23H25NO5,395.1733,-,-,Compound_5405,Spectra_5405
5406,569313,CAS_RN: 569-31-3,Meconin,COC1=C(C2=C(COC2=O)C=C1)OC,"InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3",ORFFGRQMMWVHIB-UHFFFAOYSA-N,C10H10O4,194.0579,-,-,Compound_5406,Spectra_5406
5407,NULL,CAS_RN: NULL,7-APB,CC(CC1=CC=CC2=C1OC=C2)N,"InChI=1S/C11H13NO/c1-8(12)7-10-4-2-3-9-5-6-13-11(9)10/h2-6,8H,7,12H2,1H3",YVMDMFRZSDUZLK-UHFFFAOYSA-N,C11H13NO,175.0997,-,-,Compound_5407,Spectra_5407
5408,42932207,CAS_RN: 42932-20-7,N-Formylmethamphetamine,CC(CC1=CC=CC=C1)N(C)C=O,"InChI=1S/C11H15NO/c1-10(12(2)9-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3",GLSMSUZWTDVJMA-UHFFFAOYSA-N,C11H15NO,177.1154,-,-,Compound_5408,Spectra_5408
5409,1354631212,CAS_RN: 1354631-21-2,JWH 073 4-methylnaphthyl analog,CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)C,"InChI=1S/C24H23NO/c1-3-4-15-25-16-22(20-11-7-8-12-23(20)25)24(26)21-14-13-17(2)18-9-5-6-10-19(18)21/h5-14,16H,3-4,15H2,1-2H3",DOKBVCMQPGKQGV-UHFFFAOYSA-N,C24H23NO,341.1780,-,-,Compound_5409,Spectra_5409
5410,NULL,CAS_RN: NULL,25B-NBF,BrC1=C(OC)C=C(CCNCC2=C(F)C=CC=C2)C(OC)=C1.Cl,"InChI=1S/C17H19BrFNO2.ClH/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-15(13)19;/h3-6,9-10,20H,7-8,11H2,1-2H3;1H",OSPTXOUFWUFHAM-UHFFFAOYSA-N,C17H19BrFNO2.ClH,403.0350,-,-,Compound_5410,Spectra_5410
5411,NULL,CAS_RN: NULL,3'-Fluoro-α-pyrrolidinopropiophenone,O=C(C(N1CCCC1)C)C2=CC(F)=CC=C2.Cl ,"InChI=1S/C13H16FNO.ClH/c1-10(15-7-2-3-8-15)13(16)11-5-4-6-12(14)9-11;/h4-6,9-10H,2-3,7-8H2,1H3;1H",VIOOYBCYWLUUQU-UHFFFAOYSA-N,C13H16FNO.ClH,257.0983,DTXSID80185501,DTXSID80185501,Compound_5411,Spectra_5411
5412,155638805,CAS_RN: 155638-80-5,"4-Bromo-2,5-DMMA",CC(CC1=CC(=C(C=C1OC)Br)OC)NC,"InChI=1S/C12H18BrNO2/c1-8(14-2)5-9-6-12(16-4)10(13)7-11(9)15-3/h6-8,14H,5H2,1-4H3",GURVSGCCXMIFMQ-UHFFFAOYSA-N,C12H18BrNO2,287.0521,-,-,Compound_5412,Spectra_5412
5413,NULL,CAS_RN: NULL,2C-B-BZP,COC1=CC(=C(C=C1CN2CCNCC2)OC)Br,"InChI=1S/C13H19BrN2O2/c1-17-12-8-11(14)13(18-2)7-10(12)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3",OHXVYXBOJDDYJS-UHFFFAOYSA-N,C13H19BrN2O2,314.0630,-,-,Compound_5413,Spectra_5413
5414,NULL,CAS_RN: NULL,25I-NBOMe,COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)I)OC,"InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3",ZFUOLNAKPBFDIJ-UHFFFAOYSA-N,C18H22INO3,427.0644,-,-,Compound_5414,Spectra_5414
5415,NULL,CAS_RN: NULL,25C-NBOH,ClC1=CC(OC)=C(CCNCC2=C(O)C=CC=C2)C=C1OC.Cl,"InChI=1S/C17H20ClNO3.ClH/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20;/h3-6,9-10,19-20H,7-8,11H2,1-2H3;1H",AGSWPCDXODCJBI-UHFFFAOYSA-N,C17H20ClNO3.ClH,357.0898,DTXSID60468349,DTXSID60468349,Compound_5415,Spectra_5415
5416,NULL,CAS_RN: NULL,Nor-mephedrone,CC1=CC=C(C=C1)C(=O)C(C)N,"InChI=1S/C10H13NO/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3-6,8H,11H2,1-2H3",OHULHWHSUJEYIT-UHFFFAOYSA-N,C10H13NO,163.0997,-,-,Compound_5416,Spectra_5416
5417,1445581918,CAS_RN: 1445581-91-8,5-Fluoro MN-18,C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=NN(C4=CC=CC=C43)CCCCCF,"InChI=1S/C23H22FN3O/c24-15-6-1-7-16-27-21-14-5-4-12-19(21)22(26-27)23(28)25-20-13-8-10-17-9-2-3-11-18(17)20/h2-5,8-14H,1,6-7,15-16H2,(H,25,28)",XBSWUIWDRFCAGZ-UHFFFAOYSA-N,C23H22FN3O,375.1747,-,-,Compound_5417,Spectra_5417
5418,51753572,CAS_RN: 51753-57-2,Phenazepam,C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3Cl,"InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)",CGMJQQJSWIRRRL-UHFFFAOYSA-N,C15H10BrClN2O,347.9665,-,-,Compound_5418,Spectra_5418
5419,1445578562,CAS_RN: 1445578-56-2,JWH 018 N-(5-chloropentyl) analog,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCCCl,"InChI=1S/C24H22ClNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2",NZQRTHJPVKPTBV-UHFFFAOYSA-N,C24H22ClNO,375.1390,DTXSID50618836,DTXSID50618836,Compound_5419,Spectra_5419
5420,864445396,CAS_RN: 864445-39-6,JWH-251,CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3C,"InChI=1S/C22H25NO/c1-3-4-9-14-23-16-20(19-12-7-8-13-21(19)23)22(24)15-18-11-6-5-10-17(18)2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3",YBIPNGRKUAVSBG-UHFFFAOYSA-N,C22H25NO,319.1936,-,-,Compound_5420,Spectra_5420
5421,1345973490,CAS_RN: 1345973-49-0,JWH 018 adamantyl analog,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C34CC5CC(C3)CC(C5)C4,"InChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3",SHWDYCMMUPPWQM-UHFFFAOYSA-N,C24H31NO,349.2406,DTXSID80856800,DTXSID80856800,Compound_5421,Spectra_5421
5422,1400742393,CAS_RN: 1400742-39-3,JWH 018 8-quinolinyl carboxamide,O=C(NC1=C(N=CC=C2)C2=CC=C1)C3=CN(CCCCC)C4=C3C=CC=C4,"InChI=1S/C23H23N3O/c1-2-3-6-15-26-16-19(18-11-4-5-13-21(18)26)23(27)25-20-12-7-9-17-10-8-14-24-22(17)20/h4-5,7-14,16H,2-3,6,15H2,1H3,(H,25,27)",LSDZETPTKCENTH-UHFFFAOYSA-N,C23H23N3O,357.1841,-,-,Compound_5422,Spectra_5422
5423,928822984,CAS_RN: 928822-98-4,5-Methoxy DALT,COC1=CC2=C(C=C1)NC=C2CCN(CC=C)CC=C,"InChI=1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3",HGRHWEAUHXYNNP-UHFFFAOYSA-N,C17H22N2O,270.1732,DTXSID50716467,DTXSID50716467,Compound_5423,Spectra_5423
5424,NULL,CAS_RN: NULL,N-Methyl-2-AI,CNC1CC2=CC=CC=C2C1,"InChI=1S/C10H13N/c1-11-10-6-8-4-2-3-5-9(8)7-10/h2-5,10-11H,6-7H2,1H3",SXWZQUCTTOBHJT-UHFFFAOYSA-N,C10H13N,147.1048,DTXSID70388822,DTXSID70388822,Compound_5424,Spectra_5424
5425,66164076,CAS_RN: 66164-07-6,N-Desmethyl-loperamide,CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)",ZMOPTLXEYOVARP-UHFFFAOYSA-N,C28H31ClN2O2,462.2074,-,-,Compound_5425,Spectra_5425
5426,1648893213,CAS_RN: 1648893-21-3,Nitracaine,CCN(CC)CC(C)(C)COC(=O)c1ccc(cc1)N(=O)=O,"InChI=1S/C16H24N2O4/c1-5-17(6-2)11-16(3,4)12-22-15(19)13-7-9-14(10-8-13)18(20)21/h7-10H,5-6,11-12H2,1-4H3",SPTIETJWCCCJSE-UHFFFAOYSA-N,C16H24N2O4,308.1736,DTXSID40203331,DTXSID40203331,Compound_5426,Spectra_5426
5427,1800101238,CAS_RN: 1800101-23-8,5-Chloro NNEI,O=C(C1=CN(CCCCCCl)C2=C1C=CC=C2)NC3=C(C=CC=C4)C4=CC=C3 ,"InChI=1S/C24H23ClN2O/c25-15-6-1-7-16-27-17-21(20-12-4-5-14-23(20)27)24(28)26-22-13-8-10-18-9-2-3-11-19(18)22/h2-5,8-14,17H,1,6-7,15-16H2,(H,26,28)",SAZREAASVMJYTK-UHFFFAOYSA-N,C24H23ClN2O,390.1499,DTXSID40168133,DTXSID40168133,Compound_5427,Spectra_5427
5428,895155789,CAS_RN: 895155-78-9,XLR12,CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCC(F)(F)F)C,"InChI=1S/C20H24F3NO/c1-18(2)17(19(18,3)4)16(25)14-12-24(11-7-10-20(21,22)23)15-9-6-5-8-13(14)15/h5-6,8-9,12,17H,7,10-11H2,1-4H3",PEXYKZYTXIEEOB-UHFFFAOYSA-N,C20H24F3NO,351.1810,DTXSID30238955,DTXSID30238955,Compound_5428,Spectra_5428
5429,1800098365,CAS_RN: 1800098-36-5,FUB-PB-22,C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)F)C(=O)OC4=CC=CC5=C4N=CC=C5,"InChI=1S/C25H17FN2O2/c26-19-12-10-17(11-13-19)15-28-16-21(20-7-1-2-8-22(20)28)25(29)30-23-9-3-5-18-6-4-14-27-24(18)23/h1-14,16H,15H2",ROHVURVXAOMRJY-UHFFFAOYSA-N,C25H17FN2O2,396.1274,-,-,Compound_5429,Spectra_5429
5430,1399049605,CAS_RN: 1399049-60-5,PSB-SB1202,CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3OC)C(=C1)OC,"InChI=1S/C23H26O4/c1-4-5-6-9-16-12-21(26-3)19-15-18(23(24)27-22(19)13-16)14-17-10-7-8-11-20(17)25-2/h7-8,10-13,15H,4-6,9,14H2,1-3H3",VZYCAUIYIZSPQY-UHFFFAOYSA-N,C23H26O4,366.1831,DTXSID00726753,DTXSID00726753,Compound_5430,Spectra_5430
5431,914458314,CAS_RN: 914458-31-4,JWH-368,CCCCCN1C=C(C=C1C2=CC(=CC=C2)F)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C26H24FNO/c1-2-3-6-15-28-18-21(17-25(28)20-11-7-12-22(27)16-20)26(29)24-14-8-10-19-9-4-5-13-23(19)24/h4-5,7-14,16-18H,2-3,6,15H2,1H3",OCOICOMCAJNSCA-UHFFFAOYSA-N,C26H24FNO,385.1842,-,-,Compound_5431,Spectra_5431
5432,1445579612,CAS_RN: 1445579-61-2,NPB-22,CCCCCN1C2=CC=CC=C2C(=N1)C(=O)OC3=CC=CC4=C3N=CC=C4,"InChI=1S/C22H21N3O2/c1-2-3-6-15-25-18-12-5-4-11-17(18)21(24-25)22(26)27-19-13-7-9-16-10-8-14-23-20(16)19/h4-5,7-14H,2-3,6,15H2,1H3",UWICFJAXLKCHTQ-UHFFFAOYSA-N,C22H21N3O2,359.1634,-,-,Compound_5432,Spectra_5432
5433,1445578620,CAS_RN: 1445578-62-0,JWH 018 N-(5-bromopentyl) analog,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCCBr,"InChI=1S/C24H22BrNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2",QDWNXDILPHVKLY-UHFFFAOYSA-N,C24H22BrNO,419.0885,-,-,Compound_5433,Spectra_5433
5434,NULL,CAS_RN: NULL,4-Fluoro-α-pyrrolidinobutiophenone,O=C(C(CC)N1CCCC1)C2=CC=C(F)C=C2.Cl,"InChI=1S/C14H18FNO.ClH/c1-2-13(16-9-3-4-10-16)14(17)11-5-7-12(15)8-6-11;/h5-8,13H,2-4,9-10H2,1H3;1H",FBMDWCMFDIKJSN-UHFFFAOYSA-N,C14H18FNO.ClH,271.1139,-,-,Compound_5434,Spectra_5434
5435,776086022,CAS_RN: 776086-02-2,5-Fluoro SDB-006,C1=CC=C(C=C1)CNC(=O)C2=CN(C3=CC=CC=C32)CCCCCF,"InChI=1S/C21H23FN2O/c22-13-7-2-8-14-24-16-19(18-11-5-6-12-20(18)24)21(25)23-15-17-9-3-1-4-10-17/h1,3-6,9-12,16H,2,7-8,13-15H2,(H,23,25)",VFLXAWVAWXHMFB-UHFFFAOYSA-N,C21H23FN2O,338.1794,-,-,Compound_5435,Spectra_5435
5436,NULL,CAS_RN: NULL,3-Fluoropentylindole,CCC(F)CCN1C=CC2=CC=CC=C21 ,"InChI=1S/C13H16FN/c1-2-12(14)8-10-15-9-7-11-5-3-4-6-13(11)15/h3-7,9,12H,2,8,10H2,1H3",DJQBLVURAATKGQ-UHFFFAOYSA-N,C13H16FN,205.1267,-,-,Compound_5436,Spectra_5436
5437,67165564,CAS_RN: 67165-56-4,Diclofensine,CN1CC(C2=C(C1)C=C(C=C2)OC)C3=CC(=C(C=C3)Cl)Cl,"InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3",ZJDCGVDEEHWEIG-UHFFFAOYSA-N,C17H17Cl2NO,321.0687,DTXSID90857020,DTXSID90857020,Compound_5437,Spectra_5437
5438,NULL,CAS_RN: NULL,"JWH 018 N-(4,5-epoxypentyl) analog",C1C(O1)CCCN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54,"InChI=1S/C24H21NO2/c26-24(21-12-5-8-17-7-1-2-10-19(17)21)22-15-25(14-6-9-18-16-27-18)23-13-4-3-11-20(22)23/h1-5,7-8,10-13,15,18H,6,9,14,16H2",WWVMNUMWFUXVSG-UHFFFAOYSA-N,C24H21NO2,355.1572,-,-,Compound_5438,Spectra_5438
5439,NULL,CAS_RN: NULL,(S)-(+)-MT-45,C1CCC(CC1)N2CCN(CC2)C(CC3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C24H32N2/c1-4-10-21(11-5-1)20-24(22-12-6-2-7-13-22)26-18-16-25(17-19-26)23-14-8-3-9-15-23/h1-2,4-7,10-13,23-24H,3,8-9,14-20H2/t24-/m0/s1",IGBRRSIHEGCUEN-DEOSSOPVSA-N,C24H32N2,348.2565,-,-,Compound_5439,Spectra_5439
5440,2252633,CAS_RN: 2252-63-3,1-(4-Fluorophenyl)piperazine,C1CN(CCN1)C2=CC=C(C=C2)F,"InChI=1S/C10H13FN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2",AVJKDKWRVSSJPK-UHFFFAOYSA-N,C10H13FN2,180.1063,-,-,Compound_5440,Spectra_5440
5441,NULL,CAS_RN: NULL,THJ,O=C(NC1=C(N=CC=C2)C2=CC=C1)C3=NN(CCCCC)C4=C3C=CC=C4 ,"InChI=1S/C22H22N4O/c1-2-3-6-15-26-19-13-5-4-11-17(19)21(25-26)22(27)24-18-12-7-9-16-10-8-14-23-20(16)18/h4-5,7-14H,2-3,6,15H2,1H3,(H,24,27)",YAYIQXMTUCPLHG-UHFFFAOYSA-N,C22H22N4O,358.1794,DTXSID50159855,DTXSID50159855,Compound_5441,Spectra_5441
5442,NULL,CAS_RN: NULL,5-Fluoro THJ,O=C(NC1=C(N=CC=C2)C2=CC=C1)C3=NN(CCCCCF)C4=C3C=CC=C4 ,"InChI=1S/C22H21FN4O/c23-13-4-1-5-15-27-19-12-3-2-10-17(19)21(26-27)22(28)25-18-11-6-8-16-9-7-14-24-20(16)18/h2-3,6-12,14H,1,4-5,13,15H2,(H,25,28)",GMRIDDSOZRLMAN-UHFFFAOYSA-N,C22H21FN4O,376.1699,-,-,Compound_5442,Spectra_5442
5443,335160662,CAS_RN: 335160-66-2,AM1248,CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C45CC6CC(C4)CC(C6)C5,"InChI=1S/C26H34N2O/c1-27-9-5-4-6-21(27)16-28-17-23(22-7-2-3-8-24(22)28)25(29)26-13-18-10-19(14-26)12-20(11-18)15-26/h2-3,7-8,17-21H,4-6,9-16H2,1H3",JRECAXBHMULNJQ-UHFFFAOYSA-N,C26H34N2O,390.2671,-,-,Compound_5443,Spectra_5443
5444,1338925204,CAS_RN: 1338925-20-4,Methyl-1-pentyl-1H-indole-3-carboxylate,CCCCCN1C=C(C2=CC=CC=C21)C(=O)OC,"InChI=1S/C15H19NO2/c1-3-4-7-10-16-11-13(15(17)18-2)12-8-5-6-9-14(12)16/h5-6,8-9,11H,3-4,7,10H2,1-2H3",FMSUKWLGFFSMTP-UHFFFAOYSA-N,C15H19NO2,245.1416,DTXSID60205433,DTXSID60205433,Compound_5444,Spectra_5444
5445,858515829,CAS_RN: 858515-82-9,Methyl-1-(cyclohexylmethyl)-1H-indole-3-carboxylate,O=C(OC)C1=CN(CC2CCCCC2)C3=C1C=CC=C3,"InChI=1S/C17H21NO2/c1-20-17(19)15-12-18(11-13-7-3-2-4-8-13)16-10-6-5-9-14(15)16/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3",KNWOMWABRWXHET-UHFFFAOYSA-N,C17H21NO2,271.1572,-,-,Compound_5445,Spectra_5445
5446,1716605,CAS_RN: 1716-60-5,2-Fluoroamphetamine,CC(CC1=CC=CC=C1F)N,"InChI=1S/C9H12FN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3",GDSXNLDTQFFIEU-UHFFFAOYSA-N,C9H12FN,153.0954,-,-,Compound_5446,Spectra_5446
5447,1373876346,CAS_RN: 1373876-34-6,JWH 081-N-(cyclohexylmethyl) analog,COC1=CC=C(C2=CC=CC=C21)C(=O)C3=CN(C4=CC=CC=C43)CC5CCCCC5,"InChI=1S/C27H27NO2/c1-30-26-16-15-23(20-11-5-6-13-22(20)26)27(29)24-18-28(17-19-9-3-2-4-10-19)25-14-8-7-12-21(24)25/h5-8,11-16,18-19H,2-4,9-10,17H2,1H3",LMENRXZOUBANKQ-UHFFFAOYSA-N,C27H27NO2,397.2042,-,-,Compound_5447,Spectra_5447
5448,NULL,CAS_RN: NULL,2-DPMP,C1CCNC(C1)C(C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C18H21N/c1-3-9-15(10-4-1)18(16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17-19H,7-8,13-14H2",RWTNXJXZVGHMGI-UHFFFAOYSA-N,C18H21N,251.1674,-,-,Compound_5448,Spectra_5448
5449,17019011,CAS_RN: 17019-01-1,Tetrahydro-harmine,CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC,"InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3",ZXLDQJLIBNPEFJ-UHFFFAOYSA-N,C13H16N2O,216.1263,-,-,Compound_5449,Spectra_5449
5450,NULL,CAS_RN: NULL,A-834735 Degradant,C=C(C)C(C)(C)CC(=O)c1cn(CC2CCOCC2)c2ccccc12,"InChI=1S/C22H29NO2/c1-16(2)22(3,4)13-21(24)19-15-23(14-17-9-11-25-12-10-17)20-8-6-5-7-18(19)20/h5-8,15,17H,1,9-14H2,2-4H3",SHMFIOCKSMJXSG-UHFFFAOYSA-N,C22H29NO2,339.2198,DTXSID60435435,DTXSID60435435,Compound_5450,Spectra_5450
5451,NULL,CAS_RN: NULL,4-Methyl-α-ethylaminobutiophenone,CCC(C(=O)C1=CC=C(C=C1)C)NCC,"InChI=1S/C13H19NO/c1-4-12(14-5-2)13(15)11-8-6-10(3)7-9-11/h6-9,12,14H,4-5H2,1-3H3",ZTIPDEPKTDPNQE-UHFFFAOYSA-N,C13H19NO,205.1467,DTXSID00148936,DTXSID00148936,Compound_5451,Spectra_5451
5452,NULL,CAS_RN: NULL,Escaline,CCOC1=C(C=C(C=C1OC)CCN)OC,"InChI=1S/C12H19NO3/c1-4-16-12-10(14-2)7-9(5-6-13)8-11(12)15-3/h7-8H,4-6,13H2,1-3H3",RHOGRSKNWDNCDN-UHFFFAOYSA-N,C12H19NO3,225.1365,DTXSID20238808,DTXSID20238808,Compound_5452,Spectra_5452
5453,NULL,CAS_RN: NULL,25I-NBMD,COC1=CC(=C(C=C1CCNCC2=C3C(=CC=C2)OCO3)OC)I,"InChI=1S/C18H20INO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3",NJNMIPDEUMTYNV-UHFFFAOYSA-N,C18H20INO4,441.0437,-,-,Compound_5453,Spectra_5453
5454,NULL,CAS_RN: NULL,25G-NBOMe,CC1=C(C=C(C(=C1C)OC)CCNCC2=CC=CC=C2OC)OC,"InChI=1S/C20H27NO3/c1-14-15(2)20(24-5)16(12-19(14)23-4)10-11-21-13-17-8-6-7-9-18(17)22-3/h6-9,12,21H,10-11,13H2,1-5H3",VDAUMFACIMNTDA-UHFFFAOYSA-N,C20H27NO3,329.1991,-,-,Compound_5454,Spectra_5454
5455,NULL,CAS_RN: NULL,JWH 116,CCCCCN1C2=CC=CC=C2C(=C1CC)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C26H27NO/c1-3-5-10-18-27-23(4-2)25(22-15-8-9-17-24(22)27)26(28)21-16-11-13-19-12-6-7-14-20(19)21/h6-9,11-17H,3-5,10,18H2,1-2H3",AQHPTHKEKSWGPO-UHFFFAOYSA-N,C26H27NO,369.2093,-,-,Compound_5455,Spectra_5455
5456,1364933594,CAS_RN: 1364933-59-4,JWH 412,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)F,"InChI=1S/C24H22FNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3",HDWMKVHXWFNFQW-UHFFFAOYSA-N,C24H22FNO,359.1685,DTXSID00199685,DTXSID00199685,Compound_5456,Spectra_5456
5457,NULL,CAS_RN: NULL,4-CAB,CCC(CC1=CC=C(C=C1)Cl)N,"InChI=1S/C10H14ClN/c1-2-10(12)7-8-3-5-9(11)6-4-8/h3-6,10H,2,7,12H2,1H3",BDZUAWTZJXBMLX-UHFFFAOYSA-N,C10H14ClN,183.0815,-,-,Compound_5457,Spectra_5457
5458,NULL,CAS_RN: NULL,"(+)-CP 55,940",CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CCC2CCCO)O)O,"InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m0/s1",YNZFFALZMRAPHQ-VCOUNFBDSA-N,C24H40O3,376.2977,DTXSID80235555,DTXSID80235555,Compound_5458,Spectra_5458
5459,1132922576,CAS_RN: 1132922-57-6,URB447,CC1=C(C(=C(N1CC2=CC=C(C=C2)Cl)C3=CC=CC=C3)N)C(=O)C4=CC=CC=C4,"InChI=1S/C25H21ClN2O/c1-17-22(25(29)20-10-6-3-7-11-20)23(27)24(19-8-4-2-5-9-19)28(17)16-18-12-14-21(26)15-13-18/h2-15H,16,27H2,1H3",KGXYGMKEFDUWNB-UHFFFAOYSA-N,C25H21ClN2O,400.1342,DTXSID90158822,DTXSID90158822,Compound_5459,Spectra_5459
5460,1445578255,CAS_RN: 1445578-25-5,MAM2201 N-(5-chloropentyl) analog,CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCCl,"InChI=1S/C25H24ClNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3",MGKPPIQCXPTZFK-UHFFFAOYSA-N,C25H24ClNO,389.1546,-,-,Compound_5460,Spectra_5460
5461,18268707,CAS_RN: 18268-70-7,PEG Diethylhexanoate n4,CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC,"InChI=1S/C24H46O7/c1-5-9-11-21(7-3)23(25)30-19-17-28-15-13-27-14-16-29-18-20-31-24(26)22(8-4)12-10-6-2/h21-22H,5-20H2,1-4H3",GYHPTPQZVBYHLC-UHFFFAOYSA-N,C24H46O7,446.3244,DTXSID30239169,DTXSID30239169,Compound_5461,Spectra_5461
5462,NULL,CAS_RN: NULL,PPG n4,CC(CO)OCC(C)OCC(C)OCC(C)O,"InChI=1S/C12H26O5/c1-9(14)6-15-11(3)8-17-12(4)7-16-10(2)5-13/h9-14H,5-8H2,1-4H3",QVHMSMOUDQXMRS-UHFFFAOYSA-N,C12H26O5,250.1780,-,-,Compound_5462,Spectra_5462
5463,NULL,CAS_RN: NULL,PEG Diethylhexanoate n10,CCCCC(CC)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C(CC)CCCC,"InChI=1S/C36H70O13/c1-5-9-11-33(7-3)35(37)48-31-29-46-27-25-44-23-21-42-19-17-40-15-13-39-14-16-41-18-20-43-22-24-45-26-28-47-30-32-49-36(38)34(8-4)12-10-6-2/h33-34H,5-32H2,1-4H3",LYWUADYGWKZYJG-UHFFFAOYSA-N,C36H70O13,710.4816,DTXSID70430956,DTXSID70430956,Compound_5463,Spectra_5463
5464,NULL,CAS_RN: NULL,PPG n5,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)O,"InChI=1S/C15H32O6/c1-11(17)7-18-13(3)9-20-15(5)10-21-14(4)8-19-12(2)6-16/h11-17H,6-10H2,1-5H3",AQRQHYITOOVBTO-UHFFFAOYSA-N,C15H32O6,308.2199,-,-,Compound_5464,Spectra_5464
5465,NULL,CAS_RN: NULL,PEG Diethylhexanoate n9,CCCCC(CC)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C(CC)CCCC,"InChI=1S/C34H66O12/c1-5-9-11-31(7-3)33(35)45-29-27-43-25-23-41-21-19-39-17-15-37-13-14-38-16-18-40-20-22-42-24-26-44-28-30-46-34(36)32(8-4)12-10-6-2/h31-32H,5-30H2,1-4H3",BXCMUUSCFGQMSP-UHFFFAOYSA-N,C34H66O12,666.4554,-,-,Compound_5465,Spectra_5465
5466,NULL,CAS_RN: NULL,PPG Acrylate n14,C=CC(OCC(OCC(OCC(OCC(OCC(C)OCC(C)OCC(OCC(OCC(OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O)C)C)C)C)C)C)C)=O,"InChI=1S/C45H88O16/c1-16-45(47)61-30-44(15)60-29-43(14)59-28-42(13)58-27-41(12)57-26-40(11)56-25-39(10)55-24-38(9)54-23-37(8)53-22-36(7)52-21-35(6)51-20-34(5)50-19-33(4)49-18-32(3)48-17-31(2)46/h16,31-44,46H,1,17-30H2,2-15H3",JFSIZSYCEZIGCG-UHFFFAOYSA-N,C45H88O16,884.6072,-,-,Compound_5466,Spectra_5466
5467,NULL,CAS_RN: NULL,PPG n6,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,"InChI=1S/C18H38O7/c1-13(20)8-21-15(3)10-23-17(5)12-25-18(6)11-24-16(4)9-22-14(2)7-19/h13-20H,7-12H2,1-6H3",UDOJNGPPRYJMKR-UHFFFAOYSA-N,C18H38O7,366.2618,-,-,Compound_5467,Spectra_5467
5468,NULL,CAS_RN: NULL,PEG diethylhexanoate n8,CCCCC(CC)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C(CC)CCCC,"InChI=1S/C32H62O11/c1-5-9-11-29(7-3)31(33)42-27-25-40-23-21-38-19-17-36-15-13-35-14-16-37-18-20-39-22-24-41-26-28-43-32(34)30(8-4)12-10-6-2/h29-30H,5-28H2,1-4H3",KCPWFAUUXXGBGD-UHFFFAOYSA-N,C32H62O11,622.4292,-,-,Compound_5468,Spectra_5468
5469,NULL,CAS_RN: NULL,PPG Acrylate n13,CCCCCN1C=C(C=C1C1=CC(F)=CC=C1)C(=O)C1=CC=CC2=CC=CC=C12,"InChI=1S/C26H24FNO/c1-2-3-6-15-28-18-21(17-25(28)20-11-7-12-22(27)16-20)26(29)24-14-8-10-19-9-4-5-13-23(19)24/h4-5,7-14,16-18H,2-3,6,15H2,1H3",OCOICOMCAJNSCA-UHFFFAOYSA-N,C26H24FNO,385.1842,DTXSID60658824,DTXSID60658824,Compound_5469,Spectra_5469
5470,NULL,CAS_RN: NULL,PPG Acrylate n12,C=CC(OCC(OCC(OCC(OCC(OCC(C)OCC(C)OCC(OCC(OCC(OCC(C)OCC(C)OCC(C)O)C)C)C)C)C)C)C)=O,"InChI=1S/C39H76O14/c1-14-39(41)53-26-38(13)52-25-37(12)51-24-36(11)50-23-35(10)49-22-34(9)48-21-33(8)47-20-32(7)46-19-31(6)45-18-30(5)44-17-29(4)43-16-28(3)42-15-27(2)40/h14,27-38,40H,1,15-26H2,2-13H3",OMLWNJBIPAJDCU-UHFFFAOYSA-N,C39H76O14,768.5235,-,-,Compound_5470,Spectra_5470
5471,NULL,CAS_RN: NULL,PEG Diethylhexanoate n7,CCCCC(CC)C(=O)OCCOCCOCCOCCOCCOCCOCCOC(=O)C(CC)CCCC,"InChI=1S/C30H58O10/c1-5-9-11-27(7-3)29(31)39-25-23-37-21-19-35-17-15-33-13-14-34-16-18-36-20-22-38-24-26-40-30(32)28(8-4)12-10-6-2/h27-28H,5-26H2,1-4H3",AAXFIYBBZSRKEX-UHFFFAOYSA-N,C30H58O10,578.4030,-,-,Compound_5471,Spectra_5471
5472,NULL,CAS_RN: NULL,PEG Diethylhexanoate n12,O=C(C(CCCC)CC)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C(CCCC)CC)=O,"InChI=1S/C40H78O15/c1-5-9-11-37(7-3)39(41)54-35-33-52-31-29-50-27-25-48-23-21-46-19-17-44-15-13-43-14-16-45-18-20-47-22-24-49-26-28-51-30-32-53-34-36-55-40(42)38(8-4)12-10-6-2/h37-38H,5-36H2,1-4H3",YHLFKQPSBXFZPJ-UHFFFAOYSA-N,C40H78O15,798.5341,-,-,Compound_5472,Spectra_5472
5473,NULL,CAS_RN: NULL,PPG n7,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,"InChI=1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3",OWRNLGZKEZSHGO-UHFFFAOYSA-N,C21H44O8,424.3036,-,-,Compound_5473,Spectra_5473
5474,NULL,CAS_RN: NULL,PPG n8,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,"InChI=1S/C24H50O9/c1-17(26)10-27-19(3)12-29-21(5)14-31-23(7)16-33-24(8)15-32-22(6)13-30-20(4)11-28-18(2)9-25/h17-26H,9-16H2,1-8H3",ZZEANNAZZVVPKU-UHFFFAOYSA-N,C24H50O9,482.3455,-,-,Compound_5474,Spectra_5474
5475,NULL,CAS_RN: NULL,PPG n9,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,"InChI=1S/C27H56O10/c1-19(29)11-30-21(3)13-32-23(5)15-34-25(7)17-36-27(9)18-37-26(8)16-35-24(6)14-33-22(4)12-31-20(2)10-28/h19-29H,10-18H2,1-9H3",DXVLAUMXGHQKAV-UHFFFAOYSA-N,C27H56O10,540.3873,-,-,Compound_5475,Spectra_5475
5476,NULL,CAS_RN: NULL,PPG n10,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,"InChI=1S/C30H62O11/c1-21(32)12-33-23(3)14-35-25(5)16-37-27(7)18-39-29(9)20-41-30(10)19-40-28(8)17-38-26(6)15-36-24(4)13-34-22(2)11-31/h21-32H,11-20H2,1-10H3",MCVKSYYBBHNAFN-UHFFFAOYSA-N,C30H62O11,598.4292,-,-,Compound_5476,Spectra_5476
5477,NULL,CAS_RN: NULL,PPG n11,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,"InChI=1S/C33H68O12/c1-23(35)13-36-25(3)15-38-27(5)17-40-29(7)19-42-31(9)21-44-33(11)22-45-32(10)20-43-30(8)18-41-28(6)16-39-26(4)14-37-24(2)12-34/h23-35H,12-22H2,1-11H3",ZRTKYIJRMCSONJ-UHFFFAOYSA-N,C33H68O12,656.4711,-,-,Compound_5477,Spectra_5477
5478,NULL,CAS_RN: NULL,PPG Acrylate n11,FC1=CC=C(C=C1)N1CCNCC1,"InChI=1S/C10H13FN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2",AVJKDKWRVSSJPK-UHFFFAOYSA-N,C10H13FN2,180.1063,DTXSID50177039,DTXSID50177039,Compound_5478,Spectra_5478
5479,NULL,CAS_RN: NULL,PEG Diethylhexanoate n13,O=C(C(CCCC)CC)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C(CCCC)CC)=O,"InChI=1S/C42H82O16/c1-5-9-11-39(7-3)41(43)57-37-35-55-33-31-53-29-27-51-25-23-49-21-19-47-17-15-45-13-14-46-16-18-48-20-22-50-24-26-52-28-30-54-32-34-56-36-38-58-42(44)40(8-4)12-10-6-2/h39-40H,5-38H2,1-4H3",OONJZVGEUIODIU-UHFFFAOYSA-N,C42H82O16,842.5603,-,-,Compound_5479,Spectra_5479
5480,NULL,CAS_RN: NULL,PPG Acrylate n10,C=CC(OCC(OCC(OCC(OCC(OCC(C)OCC(C)OCC(OCC(OCC(OCC(C)O)C)C)C)C)C)C)C)=O,"InChI=1S/C33H64O12/c1-12-33(35)45-22-32(11)44-21-31(10)43-20-30(9)42-19-29(8)41-18-28(7)40-17-27(6)39-16-26(5)38-15-25(4)37-14-24(3)36-13-23(2)34/h12,23-32,34H,1,13-22H2,2-11H3",WHBSUIHRDVZHNF-UHFFFAOYSA-N,C33H64O12,652.4398,-,-,Compound_5480,Spectra_5480
5481,NULL,CAS_RN: NULL,PEG Diethylhexanoate n11,O=C(C(CCCC)CC)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C(CCCC)CC)=O,"InChI=1S/C38H74O14/c1-5-9-11-35(7-3)37(39)51-33-31-49-29-27-47-25-23-45-21-19-43-17-15-41-13-14-42-16-18-44-20-22-46-24-26-48-28-30-50-32-34-52-38(40)36(8-4)12-10-6-2/h35-36H,5-34H2,1-4H3",GOTWJXFFNZDUBW-UHFFFAOYSA-N,C38H74O14,754.5079,-,-,Compound_5481,Spectra_5481
5482,NULL,CAS_RN: NULL,PPG Acrylate n9,CC(COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(=O)C=C)O,"InChI=1S/C30H58O11/c1-11-30(32)41-20-29(10)40-19-28(9)39-18-27(8)38-17-26(7)37-16-25(6)36-15-24(5)35-14-23(4)34-13-22(3)33-12-21(2)31/h11,21-29,31H,1,12-20H2,2-10H3",MVPPHUQSXWUJNM-UHFFFAOYSA-N,C30H58O11,594.3979,-,-,Compound_5482,Spectra_5482
5483,NULL,CAS_RN: NULL,PPG Acrylate n5,CC(COC(C)COC(C)COC(C)COC(C)COC(=O)C=C)O,"InChI=1S/C18H34O7/c1-7-18(20)25-12-17(6)24-11-16(5)23-10-15(4)22-9-14(3)21-8-13(2)19/h7,13-17,19H,1,8-12H2,2-6H3",BELPNXHCTWJQJV-UHFFFAOYSA-N,C18H34O7,362.2305,-,-,Compound_5483,Spectra_5483
5484,NULL,CAS_RN: NULL,PPG Acrylate n8,CC(COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(=O)C=C)O,"InChI=1S/C27H52O10/c1-10-27(29)37-18-26(9)36-17-25(8)35-16-24(7)34-15-23(6)33-14-22(5)32-13-21(4)31-12-20(3)30-11-19(2)28/h10,19-26,28H,1,11-18H2,2-9H3",SJWJOWPNJWKYJD-UHFFFAOYSA-N,C27H52O10,536.3560,-,-,Compound_5484,Spectra_5484
5485,NULL,CAS_RN: NULL,PEG Diethylhexanoate n6,CCCCC(CC)C(=O)OCCOCCOCCOCCOCCOCCOC(=O)C(CC)CCCC,"InChI=1S/C28H54O9/c1-5-9-11-25(7-3)27(29)36-23-21-34-19-17-32-15-13-31-14-16-33-18-20-35-22-24-37-28(30)26(8-4)12-10-6-2/h25-26H,5-24H2,1-4H3",BZEKMHLUMPXWCA-UHFFFAOYSA-N,C28H54O9,534.3768,-,-,Compound_5485,Spectra_5485
5486,NULL,CAS_RN: NULL,PEG Diethylhexanoate n5,CCCCC(CC)C(=O)OCCOCCOCCOCCOCCOC(=O)C(CC)CCCC,"InChI=1S/C26H50O8/c1-5-9-11-23(7-3)25(27)33-21-19-31-17-15-29-13-14-30-16-18-32-20-22-34-26(28)24(8-4)12-10-6-2/h23-24H,5-22H2,1-4H3",BGVDUSOEKBOPAL-UHFFFAOYSA-N,C26H50O8,490.3506,-,-,Compound_5486,Spectra_5486
5487,NULL,CAS_RN: NULL,PPG Acrylate n6,CC(COC(C)COC(C)COC(C)COC(C)COC(C)COC(=O)C=C)O,"InChI=1S/C21H40O8/c1-8-21(23)29-14-20(7)28-13-19(6)27-12-18(5)26-11-17(4)25-10-16(3)24-9-15(2)22/h8,15-20,22H,1,9-14H2,2-7H3",GORKGHDENONGJD-UHFFFAOYSA-N,C21H40O8,420.2723,-,-,Compound_5487,Spectra_5487
5488,NULL,CAS_RN: NULL,PPG Acrylate n7,CC(COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(=O)C=C)O,"InChI=1S/C24H46O9/c1-9-24(26)33-16-23(8)32-15-22(7)31-14-21(6)30-13-20(5)29-12-19(4)28-11-18(3)27-10-17(2)25/h9,17-23,25H,1,10-16H2,2-8H3",ZNPWCVWFVLTYSO-UHFFFAOYSA-N,C24H46O9,478.3142,-,-,Compound_5488,Spectra_5488
5489,NULL,CAS_RN: NULL,PEG Diethylhexanoate n15,O=C(C(CCCC)CC)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C(CCCC)CC)=O,"InChI=1S/C46H90O18/c1-5-9-11-43(7-3)45(47)63-41-39-61-37-35-59-33-31-57-29-27-55-25-23-53-21-19-51-17-15-49-13-14-50-16-18-52-20-22-54-24-26-56-28-30-58-32-34-60-36-38-62-40-42-64-46(48)44(8-4)12-10-6-2/h43-44H,5-42H2,1-4H3",IHXMXLLGLYLRTR-UHFFFAOYSA-N,C46H90O18,930.6127,-,-,Compound_5489,Spectra_5489
5490,NULL,CAS_RN: NULL,PEG Diethylhexanoate n14,CCOC1=C(OC)C=C(CCN)C=C1OC,"InChI=1S/C12H19NO3/c1-4-16-12-10(14-2)7-9(5-6-13)8-11(12)15-3/h7-8H,4-6,13H2,1-3H3",RHOGRSKNWDNCDN-UHFFFAOYSA-N,C12H19NO3,225.1365,DTXSID60192455,DTXSID60192455,Compound_5490,Spectra_5490
5491,NULL,CAS_RN: NULL,PEG Monooleate n8,CCCCCCCCC=CCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C34H66O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(36)44-33-32-43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-35/h9-10,35H,2-8,11-33H2,1H3/b10-9+",RRMPJCDMVAUQGF-MDZDMXLPSA-N,C34H66O10,634.4656,DTXSID70726967,DTXSID70726967,Compound_5491,Spectra_5491
5492,NULL,CAS_RN: NULL,PEG Monolaurate n3,CCCCCCCCCCCC(=O)OCCOCCOCCO,"InChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-9-10-11-18(20)23-17-16-22-15-14-21-13-12-19/h19H,2-17H2,1H3",JPFNYQCURDHMDY-UHFFFAOYSA-N,C18H36O5,332.2563,-,-,Compound_5492,Spectra_5492
5493,NULL,CAS_RN: NULL,PEG Monolaurate n4,CCCCCCCCCCCC(=O)OCCOCCOCCOCCO,"InChI=1S/C20H40O6/c1-2-3-4-5-6-7-8-9-10-11-20(22)26-19-18-25-17-16-24-15-14-23-13-12-21/h21H,2-19H2,1H3",DYQXMFHEZICODL-UHFFFAOYSA-N,C20H40O6,376.2825,DTXSID60210966,DTXSID60210966,Compound_5493,Spectra_5493
5494,NULL,CAS_RN: NULL,PEG Monooleate n7,O=C(CCCCCCCCC/C=C/CCCCCCCC)OCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C34H66O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(36)43-33-32-42-31-30-41-29-28-40-27-26-39-25-24-38-23-22-37-21-20-35/h9-10,35H,2-8,11-33H2,1H3/b10-9+",MORQNDLXVNGWHT-MDZDMXLPSA-N,C34H66O9,618.4707,-,-,Compound_5494,Spectra_5494
5495,NULL,CAS_RN: NULL,PEG Monolaurate n5,CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCO,"InChI=1S/C22H44O7/c1-2-3-4-5-6-7-8-9-10-11-22(24)29-21-20-28-19-18-27-17-16-26-15-14-25-13-12-23/h23H,2-21H2,1H3",ODGZOZAHFLIINP-UHFFFAOYSA-N,C22H44O7,420.3087,-,-,Compound_5495,Spectra_5495
5496,NULL,CAS_RN: NULL,PEG Monooleate n6,CCCCCCCCC=CCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCO,"InChI=1S/C30H58O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(32)38-29-28-37-27-26-36-25-24-35-23-22-34-21-20-33-19-18-31/h9-10,31H,2-8,11-29H2,1H3/b10-9+",UTYUTZPQBPCWIP-MDZDMXLPSA-N,C30H58O8,546.4132,-,-,Compound_5496,Spectra_5496
5497,NULL,CAS_RN: NULL,PEG Monooleate n5,CC1=C(C(=O)C2=CC=CC=C2)C(N)=C(N1CC1=CC=C(Cl)C=C1)C1=CC=CC=C1,"InChI=1S/C25H21ClN2O/c1-17-22(25(29)20-10-6-3-7-11-20)23(27)24(19-8-4-2-5-9-19)28(17)16-18-12-14-21(26)15-13-18/h2-15H,16,27H2,1H3",KGXYGMKEFDUWNB-UHFFFAOYSA-N,C25H21ClN2O,400.1342,DTXSID80649012,DTXSID80649012,Compound_5497,Spectra_5497
5498,NULL,CAS_RN: NULL,PEG Monolaurate n6,CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCO,"InChI=1S/C24H48O8/c1-2-3-4-5-6-7-8-9-10-11-24(26)32-23-22-31-21-20-30-19-18-29-17-16-28-15-14-27-13-12-25/h25H,2-23H2,1H3",IDTQVQPVUYLMJJ-UHFFFAOYSA-N,C24H48O8,464.3349,-,-,Compound_5498,Spectra_5498
5499,NULL,CAS_RN: NULL,PEG Monooleate n4,CCCCCCCCC=CCCCCCCCC(=O)OCCOCCOCCOCCO,"InChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h9-10,27H,2-8,11-25H2,1H3/b10-9+",YFBRYDITTBYWAL-MDZDMXLPSA-N,C26H50O6,458.3607,DTXSID8027797,DTXSID8027797,Compound_5499,Spectra_5499
5500,NULL,CAS_RN: NULL,PEG Monolaurate n7,CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C26H52O9/c1-2-3-4-5-6-7-8-9-10-11-26(28)35-25-24-34-23-22-33-21-20-32-19-18-31-17-16-30-15-14-29-13-12-27/h27H,2-25H2,1H3",BQQKPNOCOGNCFY-UHFFFAOYSA-N,C26H52O9,508.3611,DTXSID7029324,DTXSID7029324,Compound_5500,Spectra_5500
5501,NULL,CAS_RN: NULL,PEG Monooleate n3,CCCCCCCCC=CCCCCCCCC(=O)OCCOCCOCCO,"InChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-22-28-21-20-27-19-18-25/h9-10,25H,2-8,11-23H2,1H3/b10-9+",RMLRKDHXZUVGCH-MDZDMXLPSA-N,C24H46O5,414.3345,-,-,Compound_5501,Spectra_5501
5502,NULL,CAS_RN: NULL,Poly THF n3,C(CCOCCCCOCCCCO)CO,"InChI=1S/C12H26O4/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h13-14H,1-12H2",YVOJURUGJXVFMG-UHFFFAOYSA-N,C12H26O4,234.1831,-,-,Compound_5502,Spectra_5502
5503,NULL,CAS_RN: NULL,Poly THF n6,C(CCOCCCCOCCCCOCCCCOCCCCOCCCCO)CO,"InChI=1S/C24H50O7/c25-13-1-3-15-27-17-5-7-19-29-21-9-11-23-31-24-12-10-22-30-20-8-6-18-28-16-4-2-14-26/h25-26H,1-24H2",MGZIQXSUTWYRRI-UHFFFAOYSA-N,C24H50O7,450.3557,-,-,Compound_5503,Spectra_5503
5504,NULL,CAS_RN: NULL,Poly THF n4,C(CCOCCCCOCCCCOCCCCO)CO,"InChI=1S/C16H34O5/c17-9-1-3-11-19-13-5-7-15-21-16-8-6-14-20-12-4-2-10-18/h17-18H,1-16H2",VXJPOBFTRXQDMH-UHFFFAOYSA-N,C16H34O5,306.2406,-,-,Compound_5504,Spectra_5504
5505,NULL,CAS_RN: NULL,Poly THF n5,C(CCOCCCCOCCCCOCCCCOCCCCO)CO,"InChI=1S/C20H42O6/c21-11-1-3-13-23-15-5-7-17-25-19-9-10-20-26-18-8-6-16-24-14-4-2-12-22/h21-22H,1-20H2",PRXLONJYBZDUFU-UHFFFAOYSA-N,C20H42O6,378.2981,-,-,Compound_5505,Spectra_5505
5506,NULL,CAS_RN: NULL,Poly THF n7,C(CCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCO)CO,"InChI=1S/C28H58O8/c29-15-1-3-17-31-19-5-7-21-33-23-9-11-25-35-27-13-14-28-36-26-12-10-24-34-22-8-6-20-32-18-4-2-16-30/h29-30H,1-28H2",GLMVYOLOOZINLY-UHFFFAOYSA-N,C28H58O8,522.4132,-,-,Compound_5506,Spectra_5506
5507,NULL,CAS_RN: NULL,Poly THF n8,C(CCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCO)CO,"InChI=1S/C32H66O9/c33-17-1-3-19-35-21-5-7-23-37-25-9-11-27-39-29-13-15-31-41-32-16-14-30-40-28-12-10-26-38-24-8-6-22-36-20-4-2-18-34/h33-34H,1-32H2",RPGZMBUUQBRFFX-UHFFFAOYSA-N,C32H66O9,594.4707,-,-,Compound_5507,Spectra_5507
5508,NULL,CAS_RN: NULL,Poly THF n9,C(CCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCO)CO,"InChI=1S/C36H74O10/c37-19-1-3-21-39-23-5-7-25-41-27-9-11-29-43-31-13-15-33-45-35-17-18-36-46-34-16-14-32-44-30-12-10-28-42-26-8-6-24-40-22-4-2-20-38/h37-38H,1-36H2",ZMNKAPLHRHOFGG-UHFFFAOYSA-N,C36H74O10,666.5282,-,-,Compound_5508,Spectra_5508
5509,NULL,CAS_RN: NULL,Poly THF n10,C(CCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCO)CO,"InChI=1S/C40H82O11/c41-21-1-3-23-43-25-5-7-27-45-29-9-11-31-47-33-13-15-35-49-37-17-19-39-51-40-20-18-38-50-36-16-14-34-48-32-12-10-30-46-28-8-6-26-44-24-4-2-22-42/h41-42H,1-40H2",PGJJXCARFTWEEF-UHFFFAOYSA-N,C40H82O11,738.5857,-,-,Compound_5509,Spectra_5509
5510,NULL,CAS_RN: NULL,Poly THF n11,C(CCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCO)CO,"InChI=1S/C44H90O12/c45-23-1-3-25-47-27-5-7-29-49-31-9-11-33-51-35-13-15-37-53-39-17-19-41-55-43-21-22-44-56-42-20-18-40-54-38-16-14-36-52-34-12-10-32-50-30-8-6-28-48-26-4-2-24-46/h45-46H,1-44H2",OWOFQGHSLZTPRK-UHFFFAOYSA-N,C44H90O12,810.6432,-,-,Compound_5510,Spectra_5510
5511,NULL,CAS_RN: NULL,Poly THF n12,C(CCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCO)CO,"InChI=1S/C48H98O13/c49-25-1-3-27-51-29-5-7-31-53-33-9-11-35-55-37-13-15-39-57-41-17-19-43-59-45-21-23-47-61-48-24-22-46-60-44-20-18-42-58-40-16-14-38-56-36-12-10-34-54-32-8-6-30-52-28-4-2-26-50/h49-50H,1-48H2",ADNGHOCACALDDV-UHFFFAOYSA-N,C48H98O13,882.7007,-,-,Compound_5511,Spectra_5511
5512,628263229,CAS_RN: 628263-22-9,KM 233,CC1=CCC2C(C1)C3=C(C=C(C=C3O)C(C)(C)C4=CC=CC=C4)OC2(C)C,"InChI=1S/C25H30O2/c1-16-11-12-20-19(13-16)23-21(26)14-18(15-22(23)27-25(20,4)5)24(2,3)17-9-7-6-8-10-17/h6-11,14-15,19-20,26H,12-13H2,1-5H3/t19-,20-/m1/s1",GZYXCXRHVALIJD-WOJBJXKFSA-N,C25H30O2,362.2246,-,-,Compound_5512,Spectra_5512
5513,1345966780,CAS_RN: 1345966-78-0,RCS-4,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C=C3)OC,"InChI=1S/C21H23NO2/c1-3-4-7-14-22-15-19(18-8-5-6-9-20(18)22)21(23)16-10-12-17(24-2)13-11-16/h5-6,8-13,15H,3-4,7,14H2,1-2H3",OZCYJKDWRUIFFE-UHFFFAOYSA-N,C21H23NO2,321.1729,-,-,Compound_5513,Spectra_5513
5514,874902199,CAS_RN: 874902-19-9,LY2183240,CN(C)C(=O)N1C(=NN=N1)CC2=CC=C(C=C2)C3=CC=CC=C3,"InChI=1S/C17H17N5O/c1-21(2)17(23)22-16(18-19-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3",GZNIYOXWFCDBBJ-UHFFFAOYSA-N,C17H17N5O,307.1433,-,-,Compound_5514,Spectra_5514
5515,887264451,CAS_RN: 887264-45-1,JP104,C#CCCCCCCCCCNC(=O)OC1=CC=CC(=C1)C2=CC(=CC=C2)C(=O)N,"InChI=1S/C25H30N2O3/c1-2-3-4-5-6-7-8-9-10-17-27-25(29)30-23-16-12-14-21(19-23)20-13-11-15-22(18-20)24(26)28/h1,11-16,18-19H,3-10,17H2,(H2,26,28)(H,27,29)",BCKBOXGAYIOHDQ-UHFFFAOYSA-N,C25H30N2O3,406.2256,-,-,Compound_5515,Spectra_5515
5516,444912758,CAS_RN: 444912-75-8,AM2233,CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC=C4I,"InChI=1S/C22H23IN2O/c1-24-13-7-6-8-16(24)14-25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3",KSLCYQTUSSEGPT-UHFFFAOYSA-N,C22H23IN2O,458.0855,-,-,Compound_5516,Spectra_5516
5517,7432259,CAS_RN: 7432-25-9,Etaqualone,CCC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C,"InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3",UVTJKLLUVOTSOB-UHFFFAOYSA-N,C17H16N2O,264.1263,-,-,Compound_5517,Spectra_5517
5518,NULL,CAS_RN: NULL,Chloroephedrine,CC(C(C1=CC=CC=C1)Cl)NC,"InChI=1S/C10H14ClN/c1-8(12-2)10(11)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3",HZCQDJZPLJOGQS-UHFFFAOYSA-N,C10H14ClN,183.0815,-,-,Compound_5518,Spectra_5518
5519,NULL,CAS_RN: NULL,2-Ethylethcathinone,CCC1=CC=CC=C1C(=O)C(C)NCC,"InChI=1S/C13H19NO/c1-4-11-8-6-7-9-12(11)13(15)10(3)14-5-2/h6-10,14H,4-5H2,1-3H3",YHAYVXPZBPEILT-UHFFFAOYSA-N,C13H19NO,205.1467,-,-,Compound_5519,Spectra_5519
5520,NULL,CAS_RN: NULL,4-Chloromethamphetamine,CC(CC1=CC=C(C=C1)Cl)NC,"InChI=1S/C10H14ClN/c1-8(12-2)7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3",XXLWNLKEOWWHDC-UHFFFAOYSA-N,C10H14ClN,183.0815,-,-,Compound_5520,Spectra_5520
5521,NULL,CAS_RN: NULL,Methoxyphenamine,CC(CC1=CC=CC=C1OC)NC,"InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3",OEHAYUOVELTAPG-UHFFFAOYSA-N,C11H17NO,179.1310,-,-,Compound_5521,Spectra_5521
5522,NULL,CAS_RN: NULL,4-Acetoxy DiPT,CC(C)N(CCC1=CNC2=C1C(=CC=C2)OC(=O)C)C(C)C,"InChI=1S/C18H26N2O2/c1-12(2)20(13(3)4)10-9-15-11-19-16-7-6-8-17(18(15)16)22-14(5)21/h6-8,11-13,19H,9-10H2,1-5H3",ZPAOVGZYDSXCPK-UHFFFAOYSA-N,C18H26N2O2,302.1994,-,-,Compound_5522,Spectra_5522
5523,NULL,CAS_RN: NULL,4-Fluoro pentedrone,O=C(C(NC)CCC)C1=CC=C(F)C=C1.Cl,"InChI=1S/C12H16FNO.ClH/c1-3-4-11(14-2)12(15)9-5-7-10(13)8-6-9;/h5-8,11,14H,3-4H2,1-2H3;1H",OJTBUGHPDKLLFO-UHFFFAOYSA-N,C12H16FNO.ClH,245.0983,-,-,Compound_5523,Spectra_5523
5524,NULL,CAS_RN: NULL,4-Methyl pentedrone,O=C(C(NC)CCC)C1=CC=C(C)C=C1.Cl,"InChI=1S/C13H19NO.ClH/c1-4-5-12(14-3)13(15)11-8-6-10(2)7-9-11;/h6-9,12,14H,4-5H2,1-3H3;1H",WAZUVZLQZASDGC-UHFFFAOYSA-N,C13H19NO.ClH,241.1233,-,-,Compound_5524,Spectra_5524
5525,1345970435,CAS_RN: 1345970-43-5,Cannabipiperidiethanone,CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)CC4=CC=CC=C4OC,"InChI=1S/C24H28N2O2/c1-25-14-8-7-10-19(25)16-26-17-21(20-11-4-5-12-22(20)26)23(27)15-18-9-3-6-13-24(18)28-2/h3-6,9,11-13,17,19H,7-8,10,14-16H2,1-2H3",AJSBNWAHEDVQJT-UHFFFAOYSA-N,C24H28N2O2,376.2151,-,-,Compound_5525,Spectra_5525
5526,209414062,CAS_RN: 209414-06-2,JWH 072,CCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C22H19NO/c1-2-14-23-15-20(18-11-5-6-13-21(18)23)22(24)19-12-7-9-16-8-3-4-10-17(16)19/h3-13,15H,2,14H2,1H3",IVLWWVXVWRIXSS-UHFFFAOYSA-N,C22H19NO,313.1467,-,-,Compound_5526,Spectra_5526
5527,NULL,CAS_RN: NULL,2C-P,CCCC1=CC(=C(C=C1OC)CCN)OC,"InChI=1S/C13H21NO2/c1-4-5-10-8-13(16-3)11(6-7-14)9-12(10)15-2/h8-9H,4-7,14H2,1-3H3",PZJOKFZGPTVNBF-UHFFFAOYSA-N,C13H21NO2,223.1572,-,-,Compound_5527,Spectra_5527
5528,1445577423,CAS_RN: 1445577-42-3,UR-144 N-(5-Chloropentyl) analog,CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCCl)C,"InChI=1S/C21H28ClNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3",CKIOITGXSRFWIS-UHFFFAOYSA-N,C21H28ClNO,345.1859,-,-,Compound_5528,Spectra_5528
5529,NULL,CAS_RN: NULL,UR-144 N-(2-Chloropentyl) analog,O=C(C1C(C)(C)C1(C)C)C2=CN(CC(Cl)CCC)C3=C2C=CC=C3,"InChI=1S/C21H28ClNO/c1-6-9-14(22)12-23-13-16(15-10-7-8-11-17(15)23)18(24)19-20(2,3)21(19,4)5/h7-8,10-11,13-14,19H,6,9,12H2,1-5H3",LLABSRDDBNPMOI-UHFFFAOYSA-N,C21H28ClNO,345.1859,-,-,Compound_5529,Spectra_5529
5530,103822,CAS_RN: 103-82-2,Phenylacetic acid,C1=CC=C(C=C1)CC(=O)O,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",WLJVXDMOQOGPHL-UHFFFAOYSA-N,C8H8O2,136.0524,DTXSID50177877,DTXSID50177877,Compound_5530,Spectra_5530
5531,89521,CAS_RN: 89-52-1,N-Acetylanthranilic acid,CC(=O)NC1=CC=CC=C1C(=O)O,"InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)",QSACCXVHEVWNMX-UHFFFAOYSA-N,C9H9NO3,179.0582,DTXSID70581659,DTXSID70581659,Compound_5531,Spectra_5531
5532,NULL,CAS_RN: NULL,2C-iP,CC(C)C1=C(C=C(C(=C1)OC)CCN)OC,"InChI=1S/C13H21NO2/c1-9(2)11-8-12(15-3)10(5-6-14)7-13(11)16-4/h7-9H,5-6,14H2,1-4H3",XUGPCRRUMVWELT-UHFFFAOYSA-N,C13H21NO2,223.1572,-,-,Compound_5532,Spectra_5532
5533,NULL,CAS_RN: NULL,25iP-NBOMe,CC(C)C1=C(C=C(C(=C1)OC)CCNCC2=CC=CC=C2OC)OC,"InChI=1S/C21H29NO3/c1-15(2)18-13-20(24-4)16(12-21(18)25-5)10-11-22-14-17-8-6-7-9-19(17)23-3/h6-9,12-13,15,22H,10-11,14H2,1-5H3",KMZZEEDFQLXSQF-UHFFFAOYSA-N,C21H29NO3,343.2147,-,-,Compound_5533,Spectra_5533
5534,NULL,CAS_RN: NULL,"2,3-MDMA",CC(CC1=C2C(=CC=C1)OCO2)NC,"InChI=1S/C11H15NO2/c1-8(12-2)6-9-4-3-5-10-11(9)14-7-13-10/h3-5,8,12H,6-7H2,1-2H3",RTZIIFGBTSUSEL-UHFFFAOYSA-N,C11H15NO2,193.1103,-,-,Compound_5534,Spectra_5534
5535,5957755,CAS_RN: 5957-75-5,Δ8-THC,CCCCCC1=CC2=C(C3CC(=CCC3C(O2)(C)C)C)C(=C1)O,"InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3",HCAWPGARWVBULJ-UHFFFAOYSA-N,C21H30O2,314.2246,-,-,Compound_5535,Spectra_5535
5536,72432101,CAS_RN: 72432-10-1,Aniracetam,COC1=CC=C(C=C1)C(=O)N2CCCC2=O,"InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3",ZXNRTKGTQJPIJK-UHFFFAOYSA-N,C12H13NO3,219.0895,DTXSID10178365,DTXSID10178365,Compound_5536,Spectra_5536
5537,NULL,CAS_RN: NULL,MMDA-2,CC(CC1=CC2=C(C=C1OC)OCO2)N,"InChI=1S/C11H15NO3/c1-7(12)3-8-4-10-11(15-6-14-10)5-9(8)13-2/h4-5,7H,3,6,12H2,1-2H3",GPVJAXJRAZVITB-UHFFFAOYSA-N,C11H15NO3,209.1052,-,-,Compound_5537,Spectra_5537
5538,63779895,CAS_RN: 63779-89-5,DOBU,CCCCC1=CC(=C(C=C1OC)CC(C)N)OC,"InChI=1S/C15H25NO2/c1-5-6-7-12-9-15(18-4)13(8-11(2)16)10-14(12)17-3/h9-11H,5-8,16H2,1-4H3",NGVDYAULSQKEGW-UHFFFAOYSA-N,C15H25NO2,251.1885,DTXSID10166560,DTXSID10166560,Compound_5538,Spectra_5538
5539,500629,CAS_RN: 500-62-9,Yangonin,COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC,"InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+",XLHIYUYCSMZCCC-VMPITWQZSA-N,C15H14O4,258.0892,-,-,Compound_5539,Spectra_5539
5540,NULL,CAS_RN: NULL,7-Fluoro tryptamine,C1=CC2=C(C(=C1)F)NC=C2CCN,"InChI=1S/C10H11FN2/c11-9-3-1-2-8-7(4-5-12)6-13-10(8)9/h1-3,6,13H,4-5,12H2",QRAWNNQNLQPNIZ-UHFFFAOYSA-N,C10H11FN2,178.0906,DTXSID40431071,DTXSID40431071,Compound_5540,Spectra_5540
5541,NULL,CAS_RN: NULL,4-Methoxy PV9,CCCCCCC(C(=O)C1=CC=C(C=C1)OC)N2CCCC2,"InChI=1S/C19H29NO2/c1-3-4-5-6-9-18(20-14-7-8-15-20)19(21)16-10-12-17(22-2)13-11-16/h10-13,18H,3-9,14-15H2,1-2H3",TVTBLEFOUUDRBK-UHFFFAOYSA-N,C19H29NO2,303.2198,-,-,Compound_5541,Spectra_5541
5542,NULL,CAS_RN: NULL,JWH 018 benzimidazole analog,O=C(C1=C(C=CC=C2)C2=CC=C1)C3=NC4=C(C=CC=C4)N3CCCCC ,"InChI=1S/C23H22N2O/c1-2-3-8-16-25-21-15-7-6-14-20(21)24-23(25)22(26)19-13-9-11-17-10-4-5-12-18(17)19/h4-7,9-15H,2-3,8,16H2,1H3",ZJWSSWFQIOEVCU-UHFFFAOYSA-N,C23H22N2O,342.1732,-,-,Compound_5542,Spectra_5542
5543,NULL,CAS_RN: NULL,α-Propylaminopentiophenone,O=C(C(NCCC)CCC)C1=CC=CC=C1.Cl ,"InChI=1S/C14H21NO.ClH/c1-3-8-13(15-11-4-2)14(16)12-9-6-5-7-10-12;/h5-7,9-10,13,15H,3-4,8,11H2,1-2H3;1H",JAYJWNXAJKZWEM-UHFFFAOYSA-N,C14H21NO.ClH,255.1390,DTXSID60459656,DTXSID60459656,Compound_5543,Spectra_5543
5544,607910,CAS_RN: 607-91-0,Myristicin,COC1=CC(=CC2=C1OCO2)CC=C,"InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3",BNWJOHGLIBDBOB-UHFFFAOYSA-N,C11H12O3,192.0786,-,-,Compound_5544,Spectra_5544
5545,NULL,CAS_RN: NULL,CBL-018,CCCCCN1C=C(C(OC2=C(C=CC=C3)C3=CC=C2)=O)C4=CC=CC=C41 ,"InChI=1S/C24H23NO2/c1-2-3-8-16-25-17-21(20-13-6-7-14-22(20)25)24(26)27-23-15-9-11-18-10-4-5-12-19(18)23/h4-7,9-15,17H,2-3,8,16H2,1H3",OPGWGURMDQAFPD-UHFFFAOYSA-N,C24H23NO2,357.1729,-,-,Compound_5545,Spectra_5545
5546,NULL,CAS_RN: NULL,2-Methylamino-1-phenylbutane,CCC(CC1=CC=CC=C1)NC,"InChI=1S/C11H17N/c1-3-11(12-2)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3",ONNVUALDGIKEIJ-UHFFFAOYSA-N,C11H17N,163.1361,DTXSID40549367,DTXSID40549367,Compound_5546,Spectra_5546
5547,37577074,CAS_RN: 37577-07-4,L-Norpseudoephedrine,CC(C(C1=CC=CC=C1)O)N,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1",DLNKOYKMWOXYQA-APPZFPTMSA-N,C9H13NO,151.0997,-,-,Compound_5547,Spectra_5547
5548,NULL,CAS_RN: NULL,"1-[(3,4-Dimethoxyphenethyl)amino]-3-(1H-indol-1-yl)propan-2-ol",COC1=C(C=C(C=C1)CCNCC(CN2C=CC3=CC=CC=C32)O)OC,"InChI=1S/C21H26N2O3/c1-25-20-8-7-16(13-21(20)26-2)9-11-22-14-18(24)15-23-12-10-17-5-3-4-6-19(17)23/h3-8,10,12-13,18,22,24H,9,11,14-15H2,1-2H3",KEPPTXNYKXAWSR-UHFFFAOYSA-N,C21H26N2O3,354.1943,-,-,Compound_5548,Spectra_5548
5549,NULL,CAS_RN: NULL,"N-(3-{3-[(5-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy}phenyl)acetamide",CC(=O)NC1=CC(=CC=C1)OCCCNC2=C3C(=CSC3=NC=N2)C4=CC=CC=C4,"InChI=1S/C23H22N4O2S/c1-16(28)27-18-9-5-10-19(13-18)29-12-6-11-24-22-21-20(17-7-3-2-4-8-17)14-30-23(21)26-15-25-22/h2-5,7-10,13-15H,6,11-12H2,1H3,(H,27,28)(H,24,25,26)",IOADHNDYDOUCAP-UHFFFAOYSA-N,C23H22N4O2S,418.1463,-,-,Compound_5549,Spectra_5549
5550,NULL,CAS_RN: NULL,N-[2-Chloro-4-(piperidinosulfonyl)phenyl]acetamide,CC(=O)NC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)Cl,"InChI=1S/C13H17ClN2O3S/c1-10(17)15-13-6-5-11(9-12(13)14)20(18,19)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)",GVYSRNUIFWZDDX-UHFFFAOYSA-N,C13H17ClN2O3S,316.0648,-,-,Compound_5550,Spectra_5550
5551,NULL,CAS_RN: NULL,N-(4-Heptylbenzoyl)-N'-(5-methyl-3-isoxazolyl)thiourea,CCCCCCCC1=CC=C(C=C1)C(=O)NC(=S)NC2=NOC(=C2)C,"InChI=1S/C19H25N3O2S/c1-3-4-5-6-7-8-15-9-11-16(12-10-15)18(23)21-19(25)20-17-13-14(2)24-22-17/h9-13H,3-8H2,1-2H3,(H2,20,21,22,23,25)",MVMMGEDPXZLSQW-UHFFFAOYSA-N,C19H25N3O2S,359.1667,DTXSID70158820,DTXSID70158820,Compound_5551,Spectra_5551
5552,NULL,CAS_RN: NULL,"Ethyl 2-(2,5-dioxo-1-phenyltetrahydro-1H-pyrrol-3-yl)-3-(4-fluoroanilino)but-2-enoate",CCOC(=O)C(=C(C)NC1=CC=C(C=C1)F)C2CC(=O)N(C2=O)C3=CC=CC=C3,"InChI=1S/C22H21FN2O4/c1-3-29-22(28)20(14(2)24-16-11-9-15(23)10-12-16)18-13-19(26)25(21(18)27)17-7-5-4-6-8-17/h4-12,18,24H,3,13H2,1-2H3/b20-14-",HKBVMUNJOFXTIR-ZHZULCJRSA-N,C22H21FN2O4,396.1485,-,-,Compound_5552,Spectra_5552
5553,NULL,CAS_RN: NULL,"2-[2-(4-Chlorobenzylidene)hydrazono]-1,2-diphenylethan-1-one",C1=CC=C(C=C1)C(=NN=CC2=CC=C(C=C2)Cl)C(=O)C3=CC=CC=C3,InChI=1S/C21H15ClN2O/c22-19-13-11-16(12-14-19)15-23-24-20(17-7-3-1-4-8-17)21(25)18-9-5-2-6-10-18/h1-15H,KWQRBQAHDAEYIK-UHFFFAOYSA-N,C21H15ClN2O,346.0873,-,-,Compound_5553,Spectra_5553
5554,NULL,CAS_RN: NULL,2-Amino-6-chloro-4-phenylquinoline-3-carbonitrile,C1=CC=C(C=C1)C2=C(C(=NC3=C2C=C(C=C3)Cl)N)C#N,"InChI=1S/C16H10ClN3/c17-11-6-7-14-12(8-11)15(10-4-2-1-3-5-10)13(9-18)16(19)20-14/h1-8H,(H2,19,20)",UBEKCEMXDFJEDN-UHFFFAOYSA-N,C16H10ClN3,279.0563,-,-,Compound_5554,Spectra_5554
5555,NULL,CAS_RN: NULL,"N1-{2-[(2-Methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl}-2-methylbut-2-enamide",CC=C(C)C(=O)NC1=CC=CC=C1CC2C3=CC=CC=C3CCN2C,"InChI=1S/C22H26N2O/c1-4-16(2)22(25)23-20-12-8-6-10-18(20)15-21-19-11-7-5-9-17(19)13-14-24(21)3/h4-12,21H,13-15H2,1-3H3,(H,23,25)/b16-4+",MFIHINBTMKETRH-AYSLTRBKSA-N,C22H26N2O,334.2045,DTXSID60225333,DTXSID60225333,Compound_5555,Spectra_5555
5556,NULL,CAS_RN: NULL,N1-[2-Chloro-5-(trifluoromethyl)phenyl]-2-({[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl}thio)acetamide,CC1=NC=C(C(=C1O)CO)CSCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl,"InChI=1S/C17H16ClF3N2O3S/c1-9-16(26)12(6-24)10(5-22-9)7-27-8-15(25)23-14-4-11(17(19,20)21)2-3-13(14)18/h2-5,24,26H,6-8H2,1H3,(H,23,25)",RVVFEWHFBIRZKL-UHFFFAOYSA-N,C17H16ClF3N2O3S,420.0522,-,-,Compound_5556,Spectra_5556
5557,NULL,CAS_RN: NULL,"2-Cyclohex-3-enyl-6-nitro-1,2,3,4-tetrahydroquinazolin-4-one",C1=CCC(CC1)C1Nc2ccc(cc2C(=N1)O)N(=O)=O,"InChI=1S/C14H15N3O3/c18-14-11-8-10(17(19)20)6-7-12(11)15-13(16-14)9-4-2-1-3-5-9/h1-2,6-9,13,15H,3-5H2,(H,16,18)",CZGPIEQAXQXKLG-UHFFFAOYSA-N,C14H15N3O3,273.1113,-,-,Compound_5557,Spectra_5557
5558,NULL,CAS_RN: NULL,"4-{2-[5-Mercapto-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]ethyl}phenol",CC(C1=CC=CC=C1)N2C(=NNC2=S)CCC3=CC=C(C=C3)O,"InChI=1S/C18H19N3OS/c1-13(15-5-3-2-4-6-15)21-17(19-20-18(21)23)12-9-14-7-10-16(22)11-8-14/h2-8,10-11,13,22H,9,12H2,1H3,(H,20,23)",CFOKTTYFJMWEKH-UHFFFAOYSA-N,C18H19N3OS,325.1249,-,-,Compound_5558,Spectra_5558
5559,NULL,CAS_RN: NULL,N1-(8-Quinolyl)-2-morpholinoacetamide,C1COCCN1CC(=O)NC2=CC=CC3=C2N=CC=C3,"InChI=1S/C15H17N3O2/c19-14(11-18-7-9-20-10-8-18)17-13-5-1-3-12-4-2-6-16-15(12)13/h1-6H,7-11H2,(H,17,19)",NFICHNGFZUDVNJ-UHFFFAOYSA-N,C15H17N3O2,271.1321,DTXSID0023292,DTXSID0023292,Compound_5559,Spectra_5559
5560,NULL,CAS_RN: NULL,N1-[(5-nitro-2-thienyl)methylidene]-2-[(4-chlorophenyl)thio]ethan-1-amine,c1cc(ccc1Cl)SCCN=Cc1ccc(N(=O)=O)s1,"InChI=1S/C13H11ClN2O2S2/c14-10-1-3-11(4-2-10)19-8-7-15-9-12-5-6-13(20-12)16(17)18/h1-6,9H,7-8H2",YNOHIMAMOPQYQV-UHFFFAOYSA-N,C13H11ClN2O2S2,325.9950,DTXSID30239482,DTXSID30239482,Compound_5560,Spectra_5560
5561,NULL,CAS_RN: NULL,N-Isopropyl-N'-[2-(4-pyridyl)ethyl]thiourea,CC(C)NC(=S)NCCC1=CC=NC=C1,"InChI=1S/C11H17N3S/c1-9(2)14-11(15)13-8-5-10-3-6-12-7-4-10/h3-4,6-7,9H,5,8H2,1-2H3,(H2,13,14,15)",OXJKLXTWTNZEKX-UHFFFAOYSA-N,C11H17N3S,223.1143,-,-,Compound_5561,Spectra_5561
5562,NULL,CAS_RN: NULL,N3-{2-[(4-Methylphenyl)thio]ethyl}-2-phenoxynicotinamide,CC1=CC=C(C=C1)SCCNC(=O)C2=C(N=CC=C2)OC3=CC=CC=C3,"InChI=1S/C21H20N2O2S/c1-16-9-11-18(12-10-16)26-15-14-22-20(24)19-8-5-13-23-21(19)25-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,22,24)",AYRBQTFXGVAGDB-UHFFFAOYSA-N,C21H20N2O2S,364.1245,-,-,Compound_5562,Spectra_5562
5563,NULL,CAS_RN: NULL,N1-(5-Chloro-2-hydroxyphenyl)-2-(morpholinomethyl)benzamide,C1COCCN1CC2=CC=CC=C2C(=O)NC3=C(C=CC(=C3)Cl)O,"InChI=1S/C18H19ClN2O3/c19-14-5-6-17(22)16(11-14)20-18(23)15-4-2-1-3-13(15)12-21-7-9-24-10-8-21/h1-6,11,22H,7-10,12H2,(H,20,23)",HDAGPLPDIMPMIG-UHFFFAOYSA-N,C18H19ClN2O3,346.1084,DTXSID90705471,DTXSID90705471,Compound_5563,Spectra_5563
5564,NULL,CAS_RN: NULL,"N1-(2-Hexanoyl-4,5-dimethylphenyl)acetamide",CCCCCC(=O)C1=CC(=C(C=C1NC(=O)C)C)C,"InChI=1S/C16H23NO2/c1-5-6-7-8-16(19)14-9-11(2)12(3)10-15(14)17-13(4)18/h9-10H,5-8H2,1-4H3,(H,17,18)",WIFQUPAMUDHOHH-UHFFFAOYSA-N,C16H23NO2,261.1729,DTXSID50175116,DTXSID50175116,Compound_5564,Spectra_5564
5565,NULL,CAS_RN: NULL,"5-(3,4-Dichlorophenyl)-1-(2,4-dimethylphenyl)-1H-1,2,3,4-tetraazole",CC1=CC(=C(C=C1)N2C(=NN=N2)C3=CC(=C(C=C3)Cl)Cl)C,"InChI=1S/C15H12Cl2N4/c1-9-3-6-14(10(2)7-9)21-15(18-19-20-21)11-4-5-12(16)13(17)8-11/h3-8H,1-2H3",LNGPFUXZZUNYMX-UHFFFAOYSA-N,C15H12Cl2N4,318.0439,DTXSID30174849,DTXSID30174849,Compound_5565,Spectra_5565
5566,NULL,CAS_RN: NULL,"N1-{2-[5-(3-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl}-4-chlorobenzene-1-sulfonamide",COC1=CC=CC(=C1)C2=NN=C(O2)C3=CC=CC=C3NS(=O)(=O)C4=CC=C(C=C4)Cl,"InChI=1S/C21H16ClN3O4S/c1-28-16-6-4-5-14(13-16)20-23-24-21(29-20)18-7-2-3-8-19(18)25-30(26,27)17-11-9-15(22)10-12-17/h2-13,25H,1H3",GTBBCZHLSJKDQZ-UHFFFAOYSA-N,C21H16ClN3O4S,441.0550,-,-,Compound_5566,Spectra_5566
5567,NULL,CAS_RN: NULL,"5-(4H-1,3-Benzodioxin-6-ylamino)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-5-oxopentanoic acid",C1C2=C(C=CC(=C2)NC(=O)CCC(C(=O)O)N3C(=O)C4=CC=CC=C4C3=O)OCO1,"InChI=1S/C21H18N2O7/c24-18(22-13-5-7-17-12(9-13)10-29-11-30-17)8-6-16(21(27)28)23-19(25)14-3-1-2-4-15(14)20(23)26/h1-5,7,9,16H,6,8,10-11H2,(H,22,24)(H,27,28)",PTBUGUXRRPKHNB-UHFFFAOYSA-N,C21H18N2O7,410.1114,-,-,Compound_5567,Spectra_5567
5568,NULL,CAS_RN: NULL,"N1-[2-(2,4-Difluorophenoxy)-3-pyridyl]-3-phenylacrylamide",C1=CC=C(C=C1)C=CC(=O)NC2=C(N=CC=C2)OC3=C(C=C(C=C3)F)F,"InChI=1S/C20H14F2N2O2/c21-15-9-10-18(16(22)13-15)26-20-17(7-4-12-23-20)24-19(25)11-8-14-5-2-1-3-6-14/h1-13H,(H,24,25)/b11-8+",GJCKECURVCJNJC-DHZHZOJOSA-N,C20H14F2N2O2,352.1023,DTXSID2021656,DTXSID2021656,Compound_5568,Spectra_5568
5569,NULL,CAS_RN: NULL,N1-(4-Chlorophenyl)-2-{[3-chloro-5-(trifluoromethyl)-2-pyridyl]carbonyl}hydrazine-1-carboxamide,C1=CC(=CC=C1NC(=O)NNC(=O)C2=C(C=C(C=N2)C(F)(F)F)Cl)Cl,"InChI=1S/C14H9Cl2F3N4O2/c15-8-1-3-9(4-2-8)21-13(25)23-22-12(24)11-10(16)5-7(6-20-11)14(17,18)19/h1-6H,(H,22,24)(H2,21,23,25)",KZMGEZCYRYAJAY-UHFFFAOYSA-N,C14H9Cl2F3N4O2,392.0055,DTXSID9058991,DTXSID9058991,Compound_5569,Spectra_5569
5570,NULL,CAS_RN: NULL,"3,5-Dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl 2-phenoxynicotinate",C1=CC=C(C=C1)OC2=C(C=CC=N2)C(=O)ON3C(=O)C4C5C=CC(C4C3=O)O5,"InChI=1S/C20H14N2O6/c23-18-15-13-8-9-14(27-13)16(15)19(24)22(18)28-20(25)12-7-4-10-21-17(12)26-11-5-2-1-3-6-11/h1-10,13-16H",CGKUMULTCAAZHU-UHFFFAOYSA-N,C20H14N2O6,378.0852,-,-,Compound_5570,Spectra_5570
5571,NULL,CAS_RN: NULL,"Ethyl 4,4,4-trifluoro-3-oxo-2-(1-fur-2-yl-1-thioureidomethyl)butyrate",CCOC(=O)C(C(C1=CC=CO1)NC(=S)N)C(=O)C(F)(F)F,"InChI=1S/C12H13F3N2O4S/c1-2-20-10(19)7(9(18)12(13,14)15)8(17-11(16)22)6-4-3-5-21-6/h3-5,7-8H,2H2,1H3,(H3,16,17,22)",RPMNTZWNIIXROH-UHFFFAOYSA-N,C12H13F3N2O4S,338.0548,-,-,Compound_5571,Spectra_5571
5572,NULL,CAS_RN: NULL,"2-[(2-Chloro-3,4-dimethoxybenzyl)thio]-1-(3,4-dichlorophenyl)ethan-1-one",COC1=C(C(=C(C=C1)CSCC(=O)C2=CC(=C(C=C2)Cl)Cl)Cl)OC,"InChI=1S/C17H15Cl3O3S/c1-22-15-6-4-11(16(20)17(15)23-2)8-24-9-14(21)10-3-5-12(18)13(19)7-10/h3-7H,8-9H2,1-2H3",OCBNZVNESRTMRG-UHFFFAOYSA-N,C17H15Cl3O3S,403.9807,-,-,Compound_5572,Spectra_5572
5573,248595122,CAS_RN: 248595-12-2,"3,5-Dinitro-4-propylbenzoic acid",CCCc1c(cc(cc1N(=O)=O)C(=O)O)N(=O)=O,"InChI=1S/C10H10N2O6/c1-2-3-7-8(11(15)16)4-6(10(13)14)5-9(7)12(17)18/h4-5H,2-3H2,1H3,(H,13,14)",IJLVRZKLSKJPBO-UHFFFAOYSA-N,C10H10N2O6,254.0539,-,-,Compound_5573,Spectra_5573
5574,NULL,CAS_RN: NULL,"3,5-Di(acetyloxy)-2-[(acetyloxy)methyl]-6-(2H-1,2,3,4-tetraazol-5-yl)tetrahydro-2H-pyran-4-yl acetate",CC(=O)OCC1C(C(C(C(O1)C2=NNN=N2)OC(=O)C)OC(=O)C)OC(=O)C,"InChI=1S/C15H20N4O9/c1-6(20)24-5-10-11(25-7(2)21)12(26-8(3)22)13(27-9(4)23)14(28-10)15-16-18-19-17-15/h10-14H,5H2,1-4H3,(H,16,17,18,19)",VKNLELDKGFXCBY-UHFFFAOYSA-N,C15H20N4O9,400.1230,DTXSID5045128,DTXSID5045128,Compound_5574,Spectra_5574
5575,NULL,CAS_RN: NULL,"N4-Benzoyl-2',3'-dideoxycytidine",C1CC(OC1CO)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3,"InChI=1S/C16H17N3O4/c20-10-12-6-7-14(23-12)19-9-8-13(18-16(19)22)17-15(21)11-4-2-1-3-5-11/h1-5,8-9,12,14,20H,6-7,10H2,(H,17,18,21,22)",YGZQYMMFALYKCO-UHFFFAOYSA-N,C16H17N3O4,315.1219,-,-,Compound_5575,Spectra_5575
5576,NULL,CAS_RN: NULL,"N1-[2,2,2-Trifluoro-1-(pyrimidin-2-ylamino)-1-(trifluoromethyl)ethyl]-4-methylbenzamide",CC1=CC=C(C=C1)C(=O)NC(C(F)(F)F)(C(F)(F)F)NC2=NC=CC=N2,"InChI=1S/C15H12F6N4O/c1-9-3-5-10(6-4-9)11(26)24-13(14(16,17)18,15(19,20)21)25-12-22-7-2-8-23-12/h2-8H,1H3,(H,24,26)(H,22,23,25)",PSIUBSDCXTYVQL-UHFFFAOYSA-N,C15H12F6N4O,378.0915,DTXSID90434976,DTXSID90434976,Compound_5576,Spectra_5576
5577,NULL,CAS_RN: NULL,"1,4-Dimethoxyanthraquinone",COC1=C2C(=C(C=C1)OC)C(=O)C3=CC=CC=C3C2=O,"InChI=1S/C16H12O4/c1-19-11-7-8-12(20-2)14-13(11)15(17)9-5-3-4-6-10(9)16(14)18/h3-8H,1-2H3",HWHFKYJAAJPFQF-UHFFFAOYSA-N,C16H12O4,268.0736,DTXSID4034102,DTXSID4034102,Compound_5577,Spectra_5577
5578,NULL,CAS_RN: NULL,N-(8-Methyl-8-azabicyclo[3.2.1]oct-3-ylidene)-N-[(4-nitrobenzoyl)oxy]amine,CN1C2CCC1CC(=NOC(=O)c1ccc(cc1)N(=O)=O)C2,"InChI=1S/C15H17N3O4/c1-17-13-6-7-14(17)9-11(8-13)16-22-15(19)10-2-4-12(5-3-10)18(20)21/h2-5,13-14H,6-9H2,1H3",VDENBPRDXQJZAX-UHFFFAOYSA-N,C15H17N3O4,303.1219,DTXSID90377692,DTXSID90377692,Compound_5578,Spectra_5578
5579,NULL,CAS_RN: NULL,"7-Methyl-5-phenyl[1,2,3,4]tetraazolo[1,5-a]pyrimidine",CC1=CC(=NC2=NN=NN12)C3=CC=CC=C3,"InChI=1S/C11H9N5/c1-8-7-10(9-5-3-2-4-6-9)12-11-13-14-15-16(8)11/h2-7H,1H3",BGHJBNXSXOFICP-UHFFFAOYSA-N,C11H9N5,211.0858,-,-,Compound_5579,Spectra_5579
5580,NULL,CAS_RN: NULL,Ethyl 3-oxo-2-azabicyclo[2.2.2]octane-4-carboxylate,CCOC(=O)C12CCC(CC1)NC2=O,"InChI=1S/C10H15NO3/c1-2-14-9(13)10-5-3-7(4-6-10)11-8(10)12/h7H,2-6H2,1H3,(H,11,12)",ICSDOPIVXVXHFP-UHFFFAOYSA-N,C10H15NO3,197.1052,-,-,Compound_5580,Spectra_5580
5581,NULL,CAS_RN: NULL,3-Chloro-N'-(pyridin-3-ylcarbonyl)benzohydrazide,C1=CC(=CC(=C1)Cl)C(=O)NNC(=O)C2=CN=CC=C2,"InChI=1S/C13H10ClN3O2/c14-11-5-1-3-9(7-11)12(18)16-17-13(19)10-4-2-6-15-8-10/h1-8H,(H,16,18)(H,17,19)",UXCITMGUXWZDQG-UHFFFAOYSA-N,C13H10ClN3O2,275.0462,-,-,Compound_5581,Spectra_5581
5582,1914609,CAS_RN: 1914-60-9,"2,3-Dihydro-1-benzofuran-2-carboxylic acid",C1C(OC2=CC=CC=C21)C(=O)O,"InChI=1S/C9H8O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)",WEVFUSSJCGAVOH-UHFFFAOYSA-N,C9H8O3,164.0473,DTXSID1025693,DTXSID1025693,Compound_5582,Spectra_5582
5583,42207852,CAS_RN: 42207-85-2,4-Cyano-5-{[(diethylamino)carbothioyl]thio}isothiazol-3-yl (diethylamino)methanedithioate,CCN(CC)C(=S)SC1=C(C(=NS1)SC(=S)N(CC)CC)C#N,"InChI=1S/C14H20N4S5/c1-5-17(6-2)13(19)21-11-10(9-15)12(23-16-11)22-14(20)18(7-3)8-4/h5-8H2,1-4H3",INIMBGNKJIGYPY-UHFFFAOYSA-N,C14H20N4S5,404.0292,-,-,Compound_5583,Spectra_5583
5584,NULL,CAS_RN: NULL,"5-(2-Thienylmethylidene)hexahydropyrimidine-2,4,6-trione",C1=CSC(=C1)C=C2C(=O)NC(=O)NC2=O,"InChI=1S/C9H6N2O3S/c12-7-6(4-5-2-1-3-15-5)8(13)11-9(14)10-7/h1-4H,(H2,10,11,12,13,14)",VNCNRGORRVUAOZ-UHFFFAOYSA-N,C9H6N2O3S,222.0099,-,-,Compound_5584,Spectra_5584
5585,NULL,CAS_RN: NULL,4-Amino-5-benzoyl-2-(benzylthio)thiophene-3-carboxamide,C1=CC=C(C=C1)CSC2=C(C(=C(S2)C(=O)C3=CC=CC=C3)N)C(=O)N,"InChI=1S/C19H16N2O2S2/c20-15-14(18(21)23)19(24-11-12-7-3-1-4-8-12)25-17(15)16(22)13-9-5-2-6-10-13/h1-10H,11,20H2,(H2,21,23)",AJJPMXLNTJWANL-UHFFFAOYSA-N,C19H16N2O2S2,368.0653,-,-,Compound_5585,Spectra_5585
5586,NULL,CAS_RN: NULL,"N1-(3,4-Dimethoxyphenethyl)-2-{[4-(dimethylamino)benzylidene]amino}benzamide",CN(C)C1=CC=C(C=C1)C=NC2=CC=CC=C2C(=O)NCCC3=CC(=C(C=C3)OC)OC,"InChI=1S/C26H29N3O3/c1-29(2)21-12-9-20(10-13-21)18-28-23-8-6-5-7-22(23)26(30)27-16-15-19-11-14-24(31-3)25(17-19)32-4/h5-14,17-18H,15-16H2,1-4H3,(H,27,30)",IRHPZTJZQZIYBH-UHFFFAOYSA-N,C26H29N3O3,431.2209,-,-,Compound_5586,Spectra_5586
5587,NULL,CAS_RN: NULL,4-[(1-Ethynylcyclohexyl)amino]-4-oxobut-2-enoic acid,C#CC1(CCCCC1)NC(=O)C=CC(=O)O,"InChI=1S/C12H15NO3/c1-2-12(8-4-3-5-9-12)13-10(14)6-7-11(15)16/h1,6-7H,3-5,8-9H2,(H,13,14)(H,15,16)/b7-6+",CWRBXSRDUSNQMM-VOTSOKGWSA-N,C12H15NO3,221.1052,-,-,Compound_5587,Spectra_5587
5588,NULL,CAS_RN: NULL,"N1-Methyl-2-{2-[(2,6-dichlorobenzyl)thio]acetyl}hydrazine-1-carbothioamide",CNC(=S)NNC(=O)CSCC1=C(C=CC=C1Cl)Cl,"InChI=1S/C11H13Cl2N3OS2/c1-14-11(18)16-15-10(17)6-19-5-7-8(12)3-2-4-9(7)13/h2-4H,5-6H2,1H3,(H,15,17)(H2,14,16,18)",MNJZJEPGKLEIIX-UHFFFAOYSA-N,C11H13Cl2N3OS2,336.9877,-,-,Compound_5588,Spectra_5588
5589,NULL,CAS_RN: NULL,"6-(3,4-Dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-amine",CC1=C(SC2=NC(=NC(=C12)N)C3=CC(=CC(=C3)OC)OC)C4=CC(=C(C=C4)OC)OC,"InChI=1S/C23H23N3O4S/c1-12-19-21(24)25-22(14-8-15(27-2)11-16(9-14)28-3)26-23(19)31-20(12)13-6-7-17(29-4)18(10-13)30-5/h6-11H,1-5H3,(H2,24,25,26)",QEEOTZDNPMEFRT-UHFFFAOYSA-N,C23H23N3O4S,437.1409,-,-,Compound_5589,Spectra_5589
5590,NULL,CAS_RN: NULL,"Thiophene-2-carbaldehyde O-2-(2,6-dichlorobenzyl)oxime",C1=CC(=C(C(=C1)Cl)CON=CC2=CC=CS2)Cl,"InChI=1S/C12H9Cl2NOS/c13-11-4-1-5-12(14)10(11)8-16-15-7-9-3-2-6-17-9/h1-7H,8H2/b15-7+",PDVHJZDTQHGUSF-VIZOYTHASA-N,C12H9Cl2NOS,284.9782,-,-,Compound_5590,Spectra_5590
5591,NULL,CAS_RN: NULL,"2-Cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enethioamide",COC1=CC(=CC(=C1OC)OC)C=C(C#N)C(=S)N,"InChI=1S/C13H14N2O3S/c1-16-10-5-8(4-9(7-14)13(15)19)6-11(17-2)12(10)18-3/h4-6H,1-3H3,(H2,15,19)/b9-4+",QRTVQOCXVYUFQB-RUDMXATFSA-N,C13H14N2O3S,278.0725,-,-,Compound_5591,Spectra_5591
5592,NULL,CAS_RN: NULL,"3-[3,5-Bis(trifluoromethyl)styryl]-5-{[(4-chlorophenyl)sulfonyl]methyl}-1,2,4-oxadiazole",C1=CC(=CC=C1S(=O)(=O)CC2=NC(=NO2)C=CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)Cl,"InChI=1S/C19H11ClF6N2O3S/c20-14-2-4-15(5-3-14)32(29,30)10-17-27-16(28-31-17)6-1-11-7-12(18(21,22)23)9-13(8-11)19(24,25)26/h1-9H,10H2/b6-1+",RVJHUDUZTQETFM-LZCJLJQNSA-N,C19H11ClF6N2O3S,496.0083,DTXSID20296347,DTXSID20296347,Compound_5592,Spectra_5592
5593,NULL,CAS_RN: NULL,N2-(4-Methoxyphenyl)-5-{[(4-chlorophenyl)thio]methyl}-2-furamide,COC1=CC=C(C=C1)NC(=O)C2=CC=C(O2)CSC3=CC=C(C=C3)Cl,"InChI=1S/C19H16ClNO3S/c1-23-15-6-4-14(5-7-15)21-19(22)18-11-8-16(24-18)12-25-17-9-2-13(20)3-10-17/h2-11H,12H2,1H3,(H,21,22)",KDXCDQBOFXHCCU-UHFFFAOYSA-N,C19H16ClNO3S,373.0539,-,-,Compound_5593,Spectra_5593
5594,NULL,CAS_RN: NULL,1-(3-{[(5-Acetyl-2-methoxybenzyl)thio]methyl}-4-methoxyphenyl)ethan-1-one,CC(=O)C1=CC(=C(C=C1)OC)CSCC2=C(C=CC(=C2)C(=O)C)OC,"InChI=1S/C20H22O4S/c1-13(21)15-5-7-19(23-3)17(9-15)11-25-12-18-10-16(14(2)22)6-8-20(18)24-4/h5-10H,11-12H2,1-4H3",BQRPUAXGTAFMGZ-UHFFFAOYSA-N,C20H22O4S,358.1239,-,-,Compound_5594,Spectra_5594
5595,NULL,CAS_RN: NULL,"5-(1H-Indol-3-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione",CC1(OC(=O)C(=CC2=CNC3=CC=CC=C32)C(=O)O1)C,"InChI=1S/C15H13NO4/c1-15(2)19-13(17)11(14(18)20-15)7-9-8-16-12-6-4-3-5-10(9)12/h3-8,16H,1-2H3",QFHDZXBCJFKYRI-UHFFFAOYSA-N,C15H13NO4,271.0845,-,-,Compound_5595,Spectra_5595
5596,NULL,CAS_RN: NULL,"N1,N4-Bis(2-thienylmethyl)but-2-enediamide",C1=CSC(=C1)CNC(=O)C=CC(=O)NCC2=CC=CS2,"InChI=1S/C14H14N2O2S2/c17-13(15-9-11-3-1-7-19-11)5-6-14(18)16-10-12-4-2-8-20-12/h1-8H,9-10H2,(H,15,17)(H,16,18)/b6-5+",MMLGFXAGMNKILW-AATRIKPKSA-N,C14H14N2O2S2,306.0497,-,-,Compound_5596,Spectra_5596
5597,NULL,CAS_RN: NULL,"N,N-Bis(2-chloro-6-fluorobenzyl)-N-[(cyclopropylcarbonyl)oxy]amine",C1CC1C(=O)ON(CC2=C(C=CC=C2Cl)F)CC3=C(C=CC=C3Cl)F,"InChI=1S/C18H15Cl2F2NO2/c19-14-3-1-5-16(21)12(14)9-23(25-18(24)11-7-8-11)10-13-15(20)4-2-6-17(13)22/h1-6,11H,7-10H2",SMWKEVYICMFZQH-UHFFFAOYSA-N,C18H15Cl2F2NO2,385.0448,-,-,Compound_5597,Spectra_5597
5598,NULL,CAS_RN: NULL,2-{[2-(Trifluoromethyl)-4-quinolyl]thio}ethanohydrazide,C1=CC=C2C(=C1)C(=CC(=N2)C(F)(F)F)SCC(=O)NN,"InChI=1S/C12H10F3N3OS/c13-12(14,15)10-5-9(20-6-11(19)18-16)7-3-1-2-4-8(7)17-10/h1-5H,6,16H2,(H,18,19)",ZBBRUAHELAGQKV-UHFFFAOYSA-N,C12H10F3N3OS,301.0497,-,-,Compound_5598,Spectra_5598
5599,NULL,CAS_RN: NULL,N1-{2-[(4-Chlorophenyl)thio]ethanimidoyl}-4-chlorobenzene-1-sulfonamide,C1=CC(=CC=C1SCC(=NS(=O)(=O)C2=CC=C(C=C2)Cl)N)Cl,"InChI=1S/C14H12Cl2N2O2S2/c15-10-1-5-12(6-2-10)21-9-14(17)18-22(19,20)13-7-3-11(16)4-8-13/h1-8H,9H2,(H2,17,18)",ARHUQTPRUKXVDG-UHFFFAOYSA-N,C14H12Cl2N2O2S2,373.9717,-,-,Compound_5599,Spectra_5599
5600,NULL,CAS_RN: NULL,3-Chloro-N-{methyl(oxo)[5-(trifluoromethyl)-2-pyridinyl]-λ6-sulfanylidene}-5-(trifluoromethyl)-2-pyridinecarboxamide,CS(=NC(=O)C1=C(C=C(C=N1)C(F)(F)F)Cl)(=O)C2=NC=C(C=C2)C(F)(F)F,"InChI=1S/C14H8ClF6N3O2S/c1-27(26,10-3-2-7(5-22-10)13(16,17)18)24-12(25)11-9(15)4-8(6-23-11)14(19,20)21/h2-6H,1H3",BQTUVMXCJYCJBW-UHFFFAOYSA-N,C14H8ClF6N3O2S,430.9930,-,-,Compound_5600,Spectra_5600
5601,NULL,CAS_RN: NULL,"N1-(3-Chloro-4-fluorophenyl)-4-fluoro-3,5-dimethylbenzene-1-sulfonamide",CC1=CC(=CC(=C1F)C)S(=O)(=O)NC2=CC(=C(C=C2)F)Cl,"InChI=1S/C14H12ClF2NO2S/c1-8-5-11(6-9(2)14(8)17)21(19,20)18-10-3-4-13(16)12(15)7-10/h3-7,18H,1-2H3",JVUSVLUQMXGABO-UHFFFAOYSA-N,C14H12ClF2NO2S,331.0245,-,-,Compound_5601,Spectra_5601
5602,NULL,CAS_RN: NULL,3-[4-(4-Chlorobenzoyl)-1-methyl-1H-pyrrol-2-yl]-2-(phenylsulfonyl)acrylonitrile,CN1C=C(C=C1C=C(C#N)S(=O)(=O)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C21H15ClN2O3S/c1-24-14-16(21(25)15-7-9-17(22)10-8-15)11-18(24)12-20(13-23)28(26,27)19-5-3-2-4-6-19/h2-12,14H,1H3/b20-12+",LZPMBDXKAXUHPT-UDWIEESQSA-N,C21H15ClN2O3S,410.0492,DTXSID20384051,DTXSID20384051,Compound_5602,Spectra_5602
5603,NULL,CAS_RN: NULL,N1-(4-Chlorophenyl)-4-methyl-3-(2-thienyl)-1H-pyrazole-1-carboxamide,CC1=CN(N=C1C2=CC=CS2)C(=O)NC3=CC=C(C=C3)Cl,"InChI=1S/C15H12ClN3OS/c1-10-9-19(18-14(10)13-3-2-8-21-13)15(20)17-12-6-4-11(16)5-7-12/h2-9H,1H3,(H,17,20)",ULJKPTZECLKXRA-UHFFFAOYSA-N,C15H12ClN3OS,317.0390,-,-,Compound_5603,Spectra_5603
5604,NULL,CAS_RN: NULL,"4-[2-(Hydroxymethyl)-4,5-dimethoxyphenyl]-2,3-dihydro-1H-pyrazol-3-one",COC1=C(C=C(C(=C1)CO)C2=CNNC2=O)OC,"InChI=1S/C12H14N2O4/c1-17-10-3-7(6-15)8(4-11(10)18-2)9-5-13-14-12(9)16/h3-5,15H,6H2,1-2H3,(H2,13,14,16)",GUFIGQGNAHCHEY-UHFFFAOYSA-N,C12H14N2O4,250.0954,-,-,Compound_5604,Spectra_5604
5605,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-N'-(4-methylbenzoyl)thiourea",CC1=CC=C(C=C1)C(=O)NC(=S)NCC2COC3=CC=CC=C3O2,"InChI=1S/C18H18N2O3S/c1-12-6-8-13(9-7-12)17(21)20-18(24)19-10-14-11-22-15-4-2-3-5-16(15)23-14/h2-9,14H,10-11H2,1H3,(H2,19,20,21,24)",OZWPDDIBWGQDBZ-UHFFFAOYSA-N,C18H18N2O3S,342.1038,-,-,Compound_5605,Spectra_5605
5606,NULL,CAS_RN: NULL,N1-(3-Methoxyphenyl)-2-cyano-3-(4-methylpiperidino)-3-oxopropanethioamide,CC1CCN(CC1)C(=O)C(C#N)C(=S)NC2=CC(=CC=C2)OC,"InChI=1S/C17H21N3O2S/c1-12-6-8-20(9-7-12)17(21)15(11-18)16(23)19-13-4-3-5-14(10-13)22-2/h3-5,10,12,15H,6-9H2,1-2H3,(H,19,23)",ZTMVXCMUNMDJHR-UHFFFAOYSA-N,C17H21N3O2S,331.1354,-,-,Compound_5606,Spectra_5606
5607,NULL,CAS_RN: NULL,"3-[(Dimethylamino)methyl]-2,3-dihydro-4H-chromen-4-one",CN(C)CC1COC2=CC=CC=C2C1=O,"InChI=1S/C12H15NO2/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14/h3-6,9H,7-8H2,1-2H3",OVRQFVONVIPSQQ-UHFFFAOYSA-N,C12H15NO2,205.1103,-,-,Compound_5607,Spectra_5607
5608,NULL,CAS_RN: NULL,"N1-(2,4-Dimethylphenyl)-2-cyano-3-oxo-3-tetrahydro-1H-pyrrol-1-ylpropanethioamide",CC1=CC(=C(C=C1)NC(=S)C(C#N)C(=O)N2CCCC2)C,"InChI=1S/C16H19N3OS/c1-11-5-6-14(12(2)9-11)18-15(21)13(10-17)16(20)19-7-3-4-8-19/h5-6,9,13H,3-4,7-8H2,1-2H3,(H,18,21)",BGFSBVZAGBHONE-UHFFFAOYSA-N,C16H19N3OS,301.1249,-,-,Compound_5608,Spectra_5608
5609,NULL,CAS_RN: NULL,1-Methyl-2-(methylthio)-1H-imidazole-5-carbohydrazide,CN1C(=CN=C1SC)C(=O)NN,"InChI=1S/C6H10N4OS/c1-10-4(5(11)9-7)3-8-6(10)12-2/h3H,7H2,1-2H3,(H,9,11)",NSNZNXCXOFJFDT-UHFFFAOYSA-N,C6H10N4OS,186.0575,-,-,Compound_5609,Spectra_5609
5610,NULL,CAS_RN: NULL,4-(4-Chlorophenyl)-2-{[2-(phenylsulfonyl)ethyl]thio}pyrimidine,C1=CC=C(C=C1)S(=O)(=O)CCSC2=NC=CC(=N2)C3=CC=C(C=C3)Cl,"InChI=1S/C18H15ClN2O2S2/c19-15-8-6-14(7-9-15)17-10-11-20-18(21-17)24-12-13-25(22,23)16-4-2-1-3-5-16/h1-11H,12-13H2",RCAHMKFNAHOZAQ-UHFFFAOYSA-N,C18H15ClN2O2S2,390.0263,-,-,Compound_5610,Spectra_5610
5611,NULL,CAS_RN: NULL,1-Cyclohexylhexahydropyrimidine-2-thione,C1CCC(CC1)N2CCCNC2=S,"InChI=1S/C10H18N2S/c13-10-11-7-4-8-12(10)9-5-2-1-3-6-9/h9H,1-8H2,(H,11,13)",FESOMPBRLQGIDI-UHFFFAOYSA-N,C10H18N2S,198.1191,DTXSID10384267,DTXSID10384267,Compound_5611,Spectra_5611
5612,175203084,CAS_RN: 175203-08-4,4-(4-Chlorophenyl)pyrimidine-2-thiol,C1=CC(=CC=C1C2=CC=NC(=S)N2)Cl,"InChI=1S/C10H7ClN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)",TWKIWOOKHPWUIM-UHFFFAOYSA-N,C10H7ClN2S,222.0018,-,-,Compound_5612,Spectra_5612
5613,NULL,CAS_RN: NULL,N2-[2-(2-Pyridyl)ethyl]-4-hydroxyquinazoline-2-carboxamide,C1=CC=C2C(=C1)C(=O)N=C(N2)C(=O)NCCC3=CC=CC=N3,"InChI=1S/C16H14N4O2/c21-15-12-6-1-2-7-13(12)19-14(20-15)16(22)18-10-8-11-5-3-4-9-17-11/h1-7,9H,8,10H2,(H,18,22)(H,19,20,21)",CREPVAVQACQUEC-UHFFFAOYSA-N,C16H14N4O2,294.1117,-,-,Compound_5613,Spectra_5613
5614,NULL,CAS_RN: NULL,"2-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-(2-furyl)-6-(methylthio)pyrimidine-5-carbonitrile",CC1=CC(=NN1C2=NC(=C(C(=N2)SC)C#N)C3=CC=CO3)C,"InChI=1S/C15H13N5OS/c1-9-7-10(2)20(19-9)15-17-13(12-5-4-6-21-12)11(8-16)14(18-15)22-3/h4-7H,1-3H3",XIYOSRGHFGTBOS-UHFFFAOYSA-N,C15H13N5OS,311.0841,-,-,Compound_5614,Spectra_5614
5615,NULL,CAS_RN: NULL,"1-{2-[(2-chlorophenyl)imino]-4,4-dimethyl-5-methylidene-1,3-thiazolan-3-yl}-2-(2,4,5-trichlorophenoxy)ethan-1-one",CC1(C(=C)SC(=NC2=CC=CC=C2Cl)N1C(=O)COC3=CC(=C(C=C3Cl)Cl)Cl)C,"InChI=1S/C20H16Cl4N2O2S/c1-11-20(2,3)26(19(29-11)25-16-7-5-4-6-12(16)21)18(27)10-28-17-9-14(23)13(22)8-15(17)24/h4-9H,1,10H2,2-3H3",UNXMHYRPFKYWIN-UHFFFAOYSA-N,C20H16Cl4N2O2S,487.9687,DTXSID80295558,DTXSID80295558,Compound_5615,Spectra_5615
5616,149609869,CAS_RN: 149609-86-9,4-[(4-Chlorophenyl)thio]thiophene-3-carboxylic acid,C1=CC(=CC=C1SC2=CSC=C2C(=O)O)Cl,"InChI=1S/C11H7ClO2S2/c12-7-1-3-8(4-2-7)16-10-6-15-5-9(10)11(13)14/h1-6H,(H,13,14)",UKDSGGJQRSNTHC-UHFFFAOYSA-N,C11H7ClO2S2,269.9576,-,-,Compound_5616,Spectra_5616
5617,NULL,CAS_RN: NULL,2-(3-Nitrostyryl)pyridine,c1ccnc(c1)/C=C/c1cccc(c1)N(=O)=O,InChI=1S/C13H10N2O2/c16-15(17)13-6-3-4-11(10-13)7-8-12-5-1-2-9-14-12/h1-10H/b8-7+,NFTQPJVUAHNPTC-BQYQJAHWSA-N,C13H10N2O2,226.0742,-,-,Compound_5617,Spectra_5617
5618,NULL,CAS_RN: NULL,"2-Amino-3-({4-[4-(tert-butyl)-1,3-thiazol-2-yl]benzylidene}amino)but-2-enedinitrile",CC(C)(C)C1=CSC(=N1)C2=CC=C(C=C2)C=NC(=C(C#N)N)C#N,"InChI=1S/C18H17N5S/c1-18(2,3)16-11-24-17(23-16)13-6-4-12(5-7-13)10-22-15(9-20)14(21)8-19/h4-7,10-11H,21H2,1-3H3",FYVHEFOEYOVVSQ-UHFFFAOYSA-N,C18H17N5S,335.1205,-,-,Compound_5618,Spectra_5618
5619,NULL,CAS_RN: NULL,2-Amino-5-chloro-3-phenyl-3H-indol-3-ol,C1=CC=C(C=C1)C2(C3=C(C=CC(=C3)Cl)N=C2N)O,"InChI=1S/C14H11ClN2O/c15-10-6-7-12-11(8-10)14(18,13(16)17-12)9-4-2-1-3-5-9/h1-8,18H,(H2,16,17)",AUHPEHFGZROMSA-UHFFFAOYSA-N,C14H11ClN2O,258.0560,-,-,Compound_5619,Spectra_5619
5620,NULL,CAS_RN: NULL,Ethyl 5-{2-[2-(4-chlorophenyl)-1-cyano-2-oxoethylidene]hydrazino}-3-methylisothiazole-4-carboxylate,CCOC(=O)C1=C(SN=C1C)NN=C(C#N)C(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C16H13ClN4O3S/c1-3-24-16(23)13-9(2)21-25-15(13)20-19-12(8-18)14(22)10-4-6-11(17)7-5-10/h4-7,20H,3H2,1-2H3/b19-12+",YRCXOGPQNKSUJF-XDHOZWIPSA-N,C16H13ClN4O3S,376.0397,DTXSID90380181,DTXSID90380181,Compound_5620,Spectra_5620
5621,NULL,CAS_RN: NULL,N'-Allyl-N-(2-cyanoethyl)-N-cyclohexylthiourea,C=CCNC(=S)N(CCC#N)C1CCCCC1,"InChI=1S/C13H21N3S/c1-2-10-15-13(17)16(11-6-9-14)12-7-4-3-5-8-12/h2,12H,1,3-8,10-11H2,(H,15,17)",FKJHCFPOTPLBMB-UHFFFAOYSA-N,C13H21N3S,251.1456,DTXSID30318266,DTXSID30318266,Compound_5621,Spectra_5621
5622,176530464,CAS_RN: 176530-46-4,"2-(Methylsulfanyl)thieno[3,2-d]pyrimidin-4(1H)-one",CSC1=NC(=O)C2=C(N1)C=CS2,"InChI=1S/C7H6N2OS2/c1-11-7-8-4-2-3-12-5(4)6(10)9-7/h2-3H,1H3,(H,8,9,10)",OSEVYTJMMHAQGG-UHFFFAOYSA-N,C7H6N2OS2,197.9922,DTXSID70294333,DTXSID70294333,Compound_5622,Spectra_5622
5623,NULL,CAS_RN: NULL,N-{5-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-2-thienyl}-N'-[3-(trifluoromethyl)phenyl]urea,CN1C(=CC(=N1)C(F)(F)F)C2=CC=C(S2)NC(=O)NC3=CC=CC(=C3)C(F)(F)F,"InChI=1S/C17H12F6N4OS/c1-27-11(8-13(26-27)17(21,22)23)12-5-6-14(29-12)25-15(28)24-10-4-2-3-9(7-10)16(18,19)20/h2-8H,1H3,(H2,24,25,28)",HGMSIFPMRNSKFF-UHFFFAOYSA-N,C17H12F6N4OS,434.0636,-,-,Compound_5623,Spectra_5623
5624,NULL,CAS_RN: NULL,"4-{5-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)sulfonyl]-2-thienyl}-2-(methylthio)pyrimidine",CC1=C(C(=NN1S(=O)(=O)C2=CC=C(S2)C3=NC(=NC=C3)SC)C)Br,"InChI=1S/C14H13BrN4O2S3/c1-8-13(15)9(2)19(18-8)24(20,21)12-5-4-11(23-12)10-6-7-16-14(17-10)22-3/h4-7H,1-3H3",RGKIPPTUVGBBQM-UHFFFAOYSA-N,C14H13BrN4O2S3,443.9384,-,-,Compound_5624,Spectra_5624
5625,NULL,CAS_RN: NULL,N2-[1-(4-Chlorophenyl)-1-methyl-1-oxo-λ6-sulfanylidene]-5-(2-pyridyl)thiophene-2-sulfonamide,CS(=NS(=O)(=O)C1=CC=C(S1)C2=CC=CC=N2)(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C16H13ClN2O3S3/c1-24(20,13-7-5-12(17)6-8-13)19-25(21,22)16-10-9-15(23-16)14-4-2-3-11-18-14/h2-11H,1H3",OHJZWPYLBMVYLJ-UHFFFAOYSA-N,C16H13ClN2O3S3,411.9777,-,-,Compound_5625,Spectra_5625
5626,NULL,CAS_RN: NULL,"4-Chlorophenyl 3-(methylthio)-6,7-dihydrobenzo[c]thiophene-1-carbothioate",CSC1=C2C=CCCC2=C(S1)C(=O)SC3=CC=C(C=C3)Cl,"InChI=1S/C16H13ClOS3/c1-19-16-13-5-3-2-4-12(13)14(21-16)15(18)20-11-8-6-10(17)7-9-11/h3,5-9H,2,4H2,1H3",QFTAVMKRFMHWCL-UHFFFAOYSA-N,C16H13ClOS3,351.9817,-,-,Compound_5626,Spectra_5626
5627,NULL,CAS_RN: NULL,3-(Dimethylamino)-1-[2-(methylthio)-5-nitrophenyl]prop-2-en-1-one,CN(C)/C=C/C(=O)c1cc(ccc1SC)N(=O)=O,"InChI=1S/C12H14N2O3S/c1-13(2)7-6-11(15)10-8-9(14(16)17)4-5-12(10)18-3/h4-8H,1-3H3/b7-6+",GTXWDKVITOKHAE-VOTSOKGWSA-N,C12H14N2O3S,266.0725,-,-,Compound_5627,Spectra_5627
5628,175202047,CAS_RN: 175202-04-7,5-(Isopropylsulfonyl)-2-tetrahydro-1H-pyrrol-1-ylpyrimidin-4-amine,CC(C)S(=O)(=O)C1=CN=C(N=C1N)N2CCCC2,"InChI=1S/C11H18N4O2S/c1-8(2)18(16,17)9-7-13-11(14-10(9)12)15-5-3-4-6-15/h7-8H,3-6H2,1-2H3,(H2,12,13,14)",KUXLPVALEJHEBX-UHFFFAOYSA-N,C11H18N4O2S,270.1150,-,-,Compound_5628,Spectra_5628
5629,NULL,CAS_RN: NULL,N'-Hydroxy-2-(2-thienylthio)ethanimidamide,C1=CSC(=C1)SCC(=NO)N,"InChI=1S/C6H8N2OS2/c7-5(8-9)4-11-6-2-1-3-10-6/h1-3,9H,4H2,(H2,7,8)",KRQWWVFKOGUDDY-UHFFFAOYSA-N,C6H8N2OS2,188.0078,-,-,Compound_5629,Spectra_5629
5630,NULL,CAS_RN: NULL,O1-(2-Thienylcarbonyl)-3-[(2-pyridylthio)methyl]benzene-1-carbohydroximamide,C1=CC=NC(=C1)SCC2=CC=CC(=C2)C(=NOC(=O)C3=CC=CS3)N,"InChI=1S/C18H15N3O2S2/c19-17(21-23-18(22)15-7-4-10-24-15)14-6-3-5-13(11-14)12-25-16-8-1-2-9-20-16/h1-11H,12H2,(H2,19,21)",QGACYYOTWTYPQG-UHFFFAOYSA-N,C18H15N3O2S2,369.0606,-,-,Compound_5630,Spectra_5630
5631,NULL,CAS_RN: NULL,"3-Benzoyl-4H-pyrido[1,2-a]pyrimidin-4-one",C1=CC=C(C=C1)C(=O)C2=CN=C3C=CC=CN3C2=O,InChI=1S/C15H10N2O2/c18-14(11-6-2-1-3-7-11)12-10-16-13-8-4-5-9-17(13)15(12)19/h1-10H,XAADHDTVMSCWEE-UHFFFAOYSA-N,C15H10N2O2,250.0742,-,-,Compound_5631,Spectra_5631
5632,NULL,CAS_RN: NULL,"N'-Hydroxy-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboximidamide",CC1=CC(=NC2=C(C=NN12)C(=NO)N)C,"InChI=1S/C9H11N5O/c1-5-3-6(2)14-9(12-5)7(4-11-14)8(10)13-15/h3-4,15H,1-2H3,(H2,10,13)",SXKLPVNUIXJJLW-UHFFFAOYSA-N,C9H11N5O,205.0964,-,-,Compound_5632,Spectra_5632
5633,NULL,CAS_RN: NULL,"2-(tert-Butyl)-6-[(4-chlorophenyl)sulfonyl]pyrazolo[1,5-a]pyrimidin-7-amine",CC(C)(C)C1=NN2C(=C1)N=CC(=C2N)S(=O)(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C16H17ClN4O2S/c1-16(2,3)13-8-14-19-9-12(15(18)21(14)20-13)24(22,23)11-6-4-10(17)5-7-11/h4-9H,18H2,1-3H3",MIOLADABBREYOE-UHFFFAOYSA-N,C16H17ClN4O2S,364.0761,-,-,Compound_5633,Spectra_5633
5634,NULL,CAS_RN: NULL,Ethyl 2-(4-toluidino)-4-(trifluoromethyl)-5-pyrimidinecarboxylate,CCOC(=O)C1=CN=C(N=C1C(F)(F)F)NC2=CC=C(C=C2)C,"InChI=1S/C15H14F3N3O2/c1-3-23-13(22)11-8-19-14(21-12(11)15(16,17)18)20-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,19,20,21)",UDQQKIFPZQGLAY-UHFFFAOYSA-N,C15H14F3N3O2,325.1038,-,-,Compound_5634,Spectra_5634
5635,NULL,CAS_RN: NULL,"4-Amino-7-phenylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide",C1=CC=C(C=C1)C2=NN3C(=C2)N=NC(=C3N)C(=O)N,"InChI=1S/C12H10N6O/c13-11-10(12(14)19)16-15-9-6-8(17-18(9)11)7-4-2-1-3-5-7/h1-6H,13H2,(H2,14,19)",VPZFYJBHUQOXSF-UHFFFAOYSA-N,C12H10N6O,254.0916,-,-,Compound_5635,Spectra_5635
5636,NULL,CAS_RN: NULL,"N-(4-Chloro-2,5-dimethoxyphenyl)-2-(4-nitrobenzoyl)hydrazine-1-carbothioamide",COc1cc(c(cc1Cl)OC)N=C(NN=C(c1ccc(cc1)N(=O)=O)O)S,"InChI=1S/C16H15ClN4O5S/c1-25-13-8-12(14(26-2)7-11(13)17)18-16(27)20-19-15(22)9-3-5-10(6-4-9)21(23)24/h3-8H,1-2H3,(H,19,22)(H2,18,20,27)",UPGTXXHHHNSDIP-UHFFFAOYSA-N,C16H15ClN4O5S,410.0452,DTXSID50380667,DTXSID50380667,Compound_5636,Spectra_5636
5637,NULL,CAS_RN: NULL,"2-Methyl-5-(2-thienyl)-1-(2,6,6-trimethylcyclohex-2-enyl)penta-1,4-dien-3-one",CC1=CCCC(C1C=C(C)C(=O)C=CC2=CC=CS2)(C)C,"InChI=1S/C19H24OS/c1-14-7-5-11-19(3,4)17(14)13-15(2)18(20)10-9-16-8-6-12-21-16/h6-10,12-13,17H,5,11H2,1-4H3/b10-9+,15-13+",JBPFDMURTIPODJ-PANOFWHVSA-N,C19H24OS,300.1548,-,-,Compound_5637,Spectra_5637
5638,175178822,CAS_RN: 175178-82-2,"N-(3-Chlorophenyl)-6,7-dimethoxyquinazolin-4-amine",COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC,"InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)",GFNNBHLJANVSQV-UHFFFAOYSA-N,C16H14ClN3O2,315.0775,-,-,Compound_5638,Spectra_5638
5639,NULL,CAS_RN: NULL,"N1-(3-Pyridylmethyl)-3-(3,4-dichlorophenyl)acrylamide",C1=CC(=CN=C1)CNC(=O)C=CC2=CC(=C(C=C2)Cl)Cl,"InChI=1S/C15H12Cl2N2O/c16-13-5-3-11(8-14(13)17)4-6-15(20)19-10-12-2-1-7-18-9-12/h1-9H,10H2,(H,19,20)/b6-4+",SQLKDTSDSZXDJB-GQCTYLIASA-N,C15H12Cl2N2O,306.0327,-,-,Compound_5639,Spectra_5639
5640,NULL,CAS_RN: NULL,N-(3-cyano-2-thienyl)acetamide,CC(=O)NC1=C(C=CS1)C#N,"InChI=1S/C7H6N2OS/c1-5(10)9-7-6(4-8)2-3-11-7/h2-3H,1H3,(H,9,10)",ISSDPIIIRFZTAU-UHFFFAOYSA-N,C7H6N2OS,166.0201,-,-,Compound_5640,Spectra_5640
5641,NULL,CAS_RN: NULL,"1-(4-Bromophenyl)-1,4-dihydroisoquinolin-3(2H)-one",C1C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)Br,"InChI=1S/C15H12BrNO/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18)",CZDHYXDVCUIOEU-UHFFFAOYSA-N,C15H12BrNO,301.0102,-,-,Compound_5641,Spectra_5641
5642,NULL,CAS_RN: NULL,2-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]-N'-[({4-[(trifluoromethyl)thio]anilino}carbonyl)oxy]ethanimidamide,C1=CC(=CC=C1NC(=O)ON=C(CN2C=CC(=N2)C(F)(F)F)N)SC(F)(F)F,"InChI=1S/C14H11F6N5O2S/c15-13(16,17)10-5-6-25(23-10)7-11(21)24-27-12(26)22-8-1-3-9(4-2-8)28-14(18,19)20/h1-6H,7H2,(H2,21,24)(H,22,26)",HYWDGRTWXKHAOW-UHFFFAOYSA-N,C14H11F6N5O2S,427.0538,-,-,Compound_5642,Spectra_5642
5643,NULL,CAS_RN: NULL,Benzyl 2-({[1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxoethyl]amino}carbonyl)pyrrolidine-1-carboxylate,COC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)OCC4=CC=CC=C4,"InChI=1S/C25H27N3O5/c1-32-24(30)21(14-18-15-26-20-11-6-5-10-19(18)20)27-23(29)22-12-7-13-28(22)25(31)33-16-17-8-3-2-4-9-17/h2-6,8-11,15,21-22,26H,7,12-14,16H2,1H3,(H,27,29)",ZOHDHRBXTKVWCS-UHFFFAOYSA-N,C25H27N3O5,449.1951,-,-,Compound_5643,Spectra_5643
5644,NULL,CAS_RN: NULL,"4-{4-[4-(5-Chloro-2-thienyl)-1,3-thiazol-2-yl]phenyl}-1,2,3-thiadiazole",C1=CC(=CC=C1C2=CSN=N2)C3=NC(=CS3)C4=CC=C(S4)Cl,InChI=1S/C15H8ClN3S3/c16-14-6-5-13(22-14)12-7-20-15(17-12)10-3-1-9(2-4-10)11-8-21-19-18-11/h1-8H,UQYHBGUMTUHNIG-UHFFFAOYSA-N,C15H8ClN3S3,360.9569,-,-,Compound_5644,Spectra_5644
5645,NULL,CAS_RN: NULL,"1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid",C1C(NCC2=CC=CC=C21)C(=O)O,"InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)",BWKMGYQJPOAASG-UHFFFAOYSA-N,C10H11NO2,177.0790,-,-,Compound_5645,Spectra_5645
5646,NULL,CAS_RN: NULL,3-Piperidino-4H-chromen-4-one,C1CCN(CC1)C2=COC3=CC=CC=C3C2=O,"InChI=1S/C14H15NO2/c16-14-11-6-2-3-7-13(11)17-10-12(14)15-8-4-1-5-9-15/h2-3,6-7,10H,1,4-5,8-9H2",JKPBBAWTUKRUGO-UHFFFAOYSA-N,C14H15NO2,229.1103,-,-,Compound_5646,Spectra_5646
5647,NULL,CAS_RN: NULL,"3-Phenyl-2,3-dihydro-1,3-benzothiazol-2-imine",C1=CC=C(C=C1)N2C3=CC=CC=C3SC2=N,"InChI=1S/C13H10N2S/c14-13-15(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-13/h1-9,14H",WMUQKQNUCODDCB-UHFFFAOYSA-N,C13H10N2S,226.0565,-,-,Compound_5647,Spectra_5647
5648,NULL,CAS_RN: NULL,"(4-Hydroxypiperidino)(3-{[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazino]methyl}phenyl)methanone",C1CN(CCC1O)C(=O)C2=CC(=CC=C2)CN3CCN(CC3)C4=NC(=NS4)C5=CC=CC=C5,"InChI=1S/C25H29N5O2S/c31-22-9-11-29(12-10-22)24(32)21-8-4-5-19(17-21)18-28-13-15-30(16-14-28)25-26-23(27-33-25)20-6-2-1-3-7-20/h1-8,17,22,31H,9-16,18H2",MXQNUEGNMIHJLT-UHFFFAOYSA-N,C25H29N5O2S,463.2042,-,-,Compound_5648,Spectra_5648
5649,NULL,CAS_RN: NULL,"N-(6,7-Dimethoxy-4-oxo-4H-3,1-benzothiazin-2-yl)-2-methyl-6-(trifluoromethyl)nicotinamide",CC1=C(C=CC(=N1)C(F)(F)F)C(=O)NC2=NC3=CC(=C(C=C3C(=O)S2)OC)OC,"InChI=1S/C18H14F3N3O4S/c1-8-9(4-5-14(22-8)18(19,20)21)15(25)24-17-23-11-7-13(28-3)12(27-2)6-10(11)16(26)29-17/h4-7H,1-3H3,(H,23,24,25)",UIHKULIUDLSDLG-UHFFFAOYSA-N,C18H14F3N3O4S,425.0657,-,-,Compound_5649,Spectra_5649
5650,NULL,CAS_RN: NULL,1-{[(Ethylsulfonyl)methyl]sulfonyl}ethane,CCS(=O)(=O)CS(=O)(=O)CC,"InChI=1S/C5H12O4S2/c1-3-10(6,7)5-11(8,9)4-2/h3-5H2,1-2H3",BRPOLULJMDJSOG-UHFFFAOYSA-N,C5H12O4S2,200.0177,DTXSID00370957,DTXSID00370957,Compound_5650,Spectra_5650
5651,NULL,CAS_RN: NULL,N1-[1-(2-Phenylacetyl)-4-piperidyl]-2-phenylacetamide,C1CN(CCC1NC(=O)CC2=CC=CC=C2)C(=O)CC3=CC=CC=C3,"InChI=1S/C21H24N2O2/c24-20(15-17-7-3-1-4-8-17)22-19-11-13-23(14-12-19)21(25)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,22,24)",UAGDWEQCCQTZAS-UHFFFAOYSA-N,C21H24N2O2,336.1838,-,-,Compound_5651,Spectra_5651
5652,NULL,CAS_RN: NULL,"5-[5-(4-Benzo[b]furan-2-yl-1,3-thiazol-2-yl)thien-2-yl]isoxazole",C1=CC=C2C(=C1)C=C(O2)C3=CSC(=N3)C4=CC=C(S4)C5=CC=NO5,InChI=1S/C18H10N2O2S2/c1-2-4-13-11(3-1)9-15(21-13)12-10-23-18(20-12)17-6-5-16(24-17)14-7-8-19-22-14/h1-10H,KHEOMPYIORSKNI-UHFFFAOYSA-N,C18H10N2O2S2,350.0184,-,-,Compound_5652,Spectra_5652
5653,NULL,CAS_RN: NULL,N-[1-(2-Chloro-6-fluorobenzyl)-4-piperidinyl]-5-methyl-3-isoxazolecarboxamide,CC1=CC(=NO1)C(=O)NC2CCN(CC2)CC3=C(C=CC=C3Cl)F,"InChI=1S/C17H19ClFN3O2/c1-11-9-16(21-24-11)17(23)20-12-5-7-22(8-6-12)10-13-14(18)3-2-4-15(13)19/h2-4,9,12H,5-8,10H2,1H3,(H,20,23)",ORYYKLFIHVCMDF-UHFFFAOYSA-N,C17H19ClFN3O2,351.1150,-,-,Compound_5653,Spectra_5653
5654,1159860,CAS_RN: 1159-86-0,(2-Benzoylphenyl)(phenyl)methanone,C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)C3=CC=CC=C3,InChI=1S/C20H14O2/c21-19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)16-11-5-2-6-12-16/h1-14H,OJLABXSUFRIXFL-UHFFFAOYSA-N,C20H14O2,286.0994,DTXSID20381202,DTXSID20381202,Compound_5654,Spectra_5654
5655,NULL,CAS_RN: NULL,"Methyl 4-{5-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-2-furyl}-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate",CC1=C(C(C2=C(N1)CCCC2=O)C3=CC=C(O3)CN4C(=O)C5=CC=CC=C5C4=O)C(=O)OC,"InChI=1S/C25H22N2O6/c1-13-20(25(31)32-2)22(21-17(26-13)8-5-9-18(21)28)19-11-10-14(33-19)12-27-23(29)15-6-3-4-7-16(15)24(27)30/h3-4,6-7,10-11,22,26H,5,8-9,12H2,1-2H3",OJTFHUFNAFJJTC-UHFFFAOYSA-N,C25H22N2O6,446.1478,-,-,Compound_5655,Spectra_5655
5656,NULL,CAS_RN: NULL,Methyl 2-hydroxy-4-{3-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]propoxy}-3-propylbenzoate,CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=CC=C4,"InChI=1S/C29H28O6/c1-3-8-23-26(14-13-22(19(2)30)28(23)31)34-16-7-15-33-21-11-12-24-27(17-21)35-18-25(29(24)32)20-9-5-4-6-10-20/h4-6,9-14,17-18,31H,3,7-8,15-16H2,1-2H3",BRADAYJNTDDOGW-UHFFFAOYSA-N,C29H28O6,472.1886,-,-,Compound_5656,Spectra_5656
5657,NULL,CAS_RN: NULL,2-[(5-Chloro-1-isopropyl-1H-benzimidazol-2-yl)sulfanyl]-1-phenyl-1-ethanone,CC(C)N1C2=C(C=C(C=C2)Cl)N=C1SCC(=O)C3=CC=CC=C3,"InChI=1S/C18H17ClN2OS/c1-12(2)21-16-9-8-14(19)10-15(16)20-18(21)23-11-17(22)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3",CARBQVGQWBIIAD-UHFFFAOYSA-N,C18H17ClN2OS,344.0750,-,-,Compound_5657,Spectra_5657
5658,NULL,CAS_RN: NULL,2-{2-[5-(Ethoxycarbonyl)-2-morpholinoanilino]-2-oxoethoxy}acetic acid,CCOC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=O)COCC(=O)O,"InChI=1S/C17H22N2O7/c1-2-26-17(23)12-3-4-14(19-5-7-24-8-6-19)13(9-12)18-15(20)10-25-11-16(21)22/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,20)(H,21,22)",CWOKIISJEHAUAY-UHFFFAOYSA-N,C17H22N2O7,366.1427,-,-,Compound_5658,Spectra_5658
5659,NULL,CAS_RN: NULL,"N-[4-(Aminosulfonyl)phenyl]-2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide",CN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C3=CC=NC=C3,"InChI=1S/C16H16N6O3S2/c1-22-15(11-6-8-18-9-7-11)20-21-16(22)26-10-14(23)19-12-2-4-13(5-3-12)27(17,24)25/h2-9H,10H2,1H3,(H,19,23)(H2,17,24,25)",CPSSUBQJKMSWAI-UHFFFAOYSA-N,C16H16N6O3S2,404.0725,-,-,Compound_5659,Spectra_5659
5660,NULL,CAS_RN: NULL,"4-(3-Chloro-2-cyanophenoxy)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide",CC1=NC(=CS1)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC4=C(C(=CC=C4)Cl)C#N,"InChI=1S/C23H16ClN3O3S2/c1-15-26-22(14-31-15)16-5-7-17(8-6-16)27-32(28,29)19-11-9-18(10-12-19)30-23-4-2-3-21(24)20(23)13-25/h2-12,14,27H,1H3",UUAIJHYAAXBGBR-UHFFFAOYSA-N,C23H16ClN3O3S2,481.0322,DTXSID50363213,DTXSID50363213,Compound_5660,Spectra_5660
5661,NULL,CAS_RN: NULL,2-Methyl-N-(2-morpholino-3-pyridinyl)-6-(trifluoromethyl)nicotinamide,CC1=C(C=CC(=N1)C(F)(F)F)C(=O)NC2=C(N=CC=C2)N3CCOCC3,"InChI=1S/C17H17F3N4O2/c1-11-12(4-5-14(22-11)17(18,19)20)16(25)23-13-3-2-6-21-15(13)24-7-9-26-10-8-24/h2-6H,7-10H2,1H3,(H,23,25)",RKJUTBHIEQMNDQ-UHFFFAOYSA-N,C17H17F3N4O2,366.1304,-,-,Compound_5661,Spectra_5661
5662,NULL,CAS_RN: NULL,"2-(2-Furyl)-4,5-diphenyl-1H-imidazole",C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=CO3)C4=CC=CC=C4,"InChI=1S/C19H14N2O/c1-3-8-14(9-4-1)17-18(15-10-5-2-6-11-15)21-19(20-17)16-12-7-13-22-16/h1-13H,(H,20,21)",MJPCBPHRCHYZRH-UHFFFAOYSA-N,C19H14N2O,286.1106,DTXSID30384865,DTXSID30384865,Compound_5662,Spectra_5662
5663,NULL,CAS_RN: NULL,"2-[7-Oxo-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-4(7H)-yl]acetohydrazide",C1=CC=C(C=C1)C2=CC(=O)N3C(=NC=N3)N2CC(=O)NN,"InChI=1S/C13H12N6O2/c14-17-11(20)7-18-10(9-4-2-1-3-5-9)6-12(21)19-13(18)15-8-16-19/h1-6,8H,7,14H2,(H,17,20)",YSIMBEFFAAWIDV-UHFFFAOYSA-N,C13H12N6O2,284.1022,-,-,Compound_5663,Spectra_5663
5664,NULL,CAS_RN: NULL,"2-[1-Oxo-1H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-2(4H)-yl]acetohydrazide",C1C2=NN(C(=O)N2C3=CC=CC=C3S1)CC(=O)NN,"InChI=1S/C11H11N5O2S/c12-13-10(17)5-15-11(18)16-7-3-1-2-4-8(7)19-6-9(16)14-15/h1-4H,5-6,12H2,(H,13,17)",PKFNJKWVRJOSGG-UHFFFAOYSA-N,C11H11N5O2S,277.0633,-,-,Compound_5664,Spectra_5664
5665,NULL,CAS_RN: NULL,"N-(3,5-Dimethyl-2-pyrazinyl)-5-methyl-N-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-3-phenyl-4-isoxazolecarboxamide",CC1=CN=C(C(=N1)C)N(C(=O)C2=C(ON=C2C3=CC=CC=C3)C)C(=O)C4=C(ON=C4C5=CC=CC=C5)C,"InChI=1S/C28H23N5O4/c1-16-15-29-26(17(2)30-16)33(27(34)22-18(3)36-31-24(22)20-11-7-5-8-12-20)28(35)23-19(4)37-32-25(23)21-13-9-6-10-14-21/h5-15H,1-4H3",WEKOMMOYVAYCHP-UHFFFAOYSA-N,C28H23N5O4,493.1750,-,-,Compound_5665,Spectra_5665
5666,NULL,CAS_RN: NULL,3-{[2-(4-Methoxyphenoxy)-5-(trifluoromethyl)anilino]carbonyl}-2-pyrazinecarboxylic acid,COC1=CC=C(C=C1)OC2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3=NC=CN=C3C(=O)O,"InChI=1S/C20H14F3N3O5/c1-30-12-3-5-13(6-4-12)31-15-7-2-11(20(21,22)23)10-14(15)26-18(27)16-17(19(28)29)25-9-8-24-16/h2-10H,1H3,(H,26,27)(H,28,29)",BGGFSPWZTMVHBL-UHFFFAOYSA-N,C20H14F3N3O5,433.0886,DTXSID00384832,DTXSID00384832,Compound_5666,Spectra_5666
5667,NULL,CAS_RN: NULL,"2,7,9-Trimethyl-4H-pyrido[3',2':4,5]thieno[3,2-d][1,3]oxazin-4-one",CC1=CC(=NC2=C1C3=C(S2)C(=O)OC(=N3)C)C,"InChI=1S/C12H10N2O2S/c1-5-4-6(2)13-11-8(5)9-10(17-11)12(15)16-7(3)14-9/h4H,1-3H3",ITXCIMMWLIRURE-UHFFFAOYSA-N,C12H10N2O2S,246.0463,-,-,Compound_5667,Spectra_5667
5668,NULL,CAS_RN: NULL,"2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)acetamide",CC1=CC(=NC(=C1C#N)SCC(=O)NC2=C(C=NN2C3=CC=CC=C3)C#N)C,"InChI=1S/C20H16N6OS/c1-13-8-14(2)24-20(17(13)10-22)28-12-18(27)25-19-15(9-21)11-23-26(19)16-6-4-3-5-7-16/h3-8,11H,12H2,1-2H3,(H,25,27)",AMXBMZCXOGIOMV-UHFFFAOYSA-N,C20H16N6OS,388.1106,-,-,Compound_5668,Spectra_5668
5669,NULL,CAS_RN: NULL,N-{4-Methyl-3-[(methylsulfonyl)amino]phenyl}-3-thiophenecarboxamide,CC1=C(C=C(C=C1)NC(=O)C2=CSC=C2)NS(=O)(=O)C,"InChI=1S/C13H14N2O3S2/c1-9-3-4-11(7-12(9)15-20(2,17)18)14-13(16)10-5-6-19-8-10/h3-8,15H,1-2H3,(H,14,16)",XOXKVNBJMGTXCY-UHFFFAOYSA-N,C13H14N2O3S2,310.0446,-,-,Compound_5669,Spectra_5669
5670,NULL,CAS_RN: NULL,"4-Amino-2-{[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-5-pyrimidinecarbonitrile",C1=CC=C(C=C1)N2C(=NN=C2SC3=NC=C(C(=N3)N)C#N)C4=CC=CO4,"InChI=1S/C17H11N7OS/c18-9-11-10-20-16(21-14(11)19)26-17-23-22-15(13-7-4-8-25-13)24(17)12-5-2-1-3-6-12/h1-8,10H,(H2,19,20,21)",JHSFWEKDQXIYBU-UHFFFAOYSA-N,C17H11N7OS,361.0746,DTXSID90384801,DTXSID90384801,Compound_5670,Spectra_5670
5671,NULL,CAS_RN: NULL,N-(1-Benzyl-4-piperidinyl)-5-(tert-butyl)-2-methyl-3-furamide,CC1=C(C=C(O1)C(C)(C)C)C(=O)NC2CCN(CC2)CC3=CC=CC=C3,"InChI=1S/C22H30N2O2/c1-16-19(14-20(26-16)22(2,3)4)21(25)23-18-10-12-24(13-11-18)15-17-8-6-5-7-9-17/h5-9,14,18H,10-13,15H2,1-4H3,(H,23,25)",ZVSMRJPFRGZBAR-UHFFFAOYSA-N,C22H30N2O2,354.2307,-,-,Compound_5671,Spectra_5671
5672,519056587,CAS_RN: 519056-58-7,"Ethyl 5-sulfanyl[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate",CCOC(=O)c1c2nc(c3ccccc3n2nn1)S,"InChI=1S/C12H10N4O2S/c1-2-18-12(17)9-10-13-11(19)7-5-3-4-6-8(7)16(10)15-14-9/h3-6H,2H2,1H3,(H,13,19)",GDDZTZMERREZGL-UHFFFAOYSA-N,C12H10N4O2S,274.0524,-,-,Compound_5672,Spectra_5672
5673,NULL,CAS_RN: NULL,"3-Chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide",C1COC2=C(O1)C=CC(=C2)NC(=O)C3=C(C4=CC=CC=C4S3)Cl,"InChI=1S/C17H12ClNO3S/c18-15-11-3-1-2-4-14(11)23-16(15)17(20)19-10-5-6-12-13(9-10)22-8-7-21-12/h1-6,9H,7-8H2,(H,19,20)",NXFCDYWICPAHHD-UHFFFAOYSA-N,C17H12ClNO3S,345.0226,-,-,Compound_5673,Spectra_5673
5674,NULL,CAS_RN: NULL,"N-{4-[(1,1-Dioxo-1λ6,4-thiazinan-4-yl)methyl]phenyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide",CC1=C(SN=N1)C(=O)NC2=CC=C(C=C2)CN3CCS(=O)(=O)CC3,"InChI=1S/C15H18N4O3S2/c1-11-14(23-18-17-11)15(20)16-13-4-2-12(3-5-13)10-19-6-8-24(21,22)9-7-19/h2-5H,6-10H2,1H3,(H,16,20)",FRURMLXNHKOPMP-UHFFFAOYSA-N,C15H18N4O3S2,366.0820,-,-,Compound_5674,Spectra_5674
5675,NULL,CAS_RN: NULL,"5-Benzyl-4-(4-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione",C1=CC=C(C=C1)CC2=NNC(=S)N2C3=CC=C(C=C3)Cl,"InChI=1S/C15H12ClN3S/c16-12-6-8-13(9-7-12)19-14(17-18-15(19)20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)",JDJDUNCKBAJQLX-UHFFFAOYSA-N,C15H12ClN3S,301.0440,-,-,Compound_5675,Spectra_5675
5676,NULL,CAS_RN: NULL,N-[2-({2-[(4-Chlorophenyl)sulfonyl]ethyl}sulfanyl)phenyl]-1-methyl-1H-imidazole-4-sulfonamide,CN1C=C(N=C1)S(=O)(=O)NC2=CC=CC=C2SCCS(=O)(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C18H18ClN3O4S3/c1-22-12-18(20-13-22)29(25,26)21-16-4-2-3-5-17(16)27-10-11-28(23,24)15-8-6-14(19)7-9-15/h2-9,12-13,21H,10-11H2,1H3",SMRBHKBLTVJVQT-UHFFFAOYSA-N,C18H18ClN3O4S3,471.0148,DTXSID0051447,DTXSID0051447,Compound_5676,Spectra_5676
5677,NULL,CAS_RN: NULL,"2-Benzyl-4-chloro-5-{[2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-pyridinyl]oxy}-3(2H)-pyridazinone",CC1=CC=C(N1C2=C(C=CC=N2)OC3=C(C(=O)N(N=C3)CC4=CC=CC=C4)Cl)C,"InChI=1S/C22H19ClN4O2/c1-15-10-11-16(2)27(15)21-18(9-6-12-24-21)29-19-13-25-26(22(28)20(19)23)14-17-7-4-3-5-8-17/h3-13H,14H2,1-2H3",ONLGMADOISABRL-UHFFFAOYSA-N,C22H19ClN4O2,406.1197,-,-,Compound_5677,Spectra_5677
5678,NULL,CAS_RN: NULL,N-[4-(Difluoromethoxy)phenyl]-4-methylbenzenesulfonamide,CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)OC(F)F,"InChI=1S/C14H13F2NO3S/c1-10-2-8-13(9-3-10)21(18,19)17-11-4-6-12(7-5-11)20-14(15)16/h2-9,14,17H,1H3",BVIRJUAGBFTXQQ-UHFFFAOYSA-N,C14H13F2NO3S,313.0584,-,-,Compound_5678,Spectra_5678
5679,NULL,CAS_RN: NULL,"N-(4-Methyl-2-oxo-2H-chromen-7-yl)-2,1,3-benzoxadiazole-4-sulfonamide",CC1=CC(=O)OC2=C1C=CC(=C2)NS(=O)(=O)C3=CC=CC4=NON=C43,"InChI=1S/C16H11N3O5S/c1-9-7-15(20)23-13-8-10(5-6-11(9)13)19-25(21,22)14-4-2-3-12-16(14)18-24-17-12/h2-8,19H,1H3",QVRGYIAOHSYZTL-UHFFFAOYSA-N,C16H11N3O5S,357.0419,-,-,Compound_5679,Spectra_5679
5680,NULL,CAS_RN: NULL,"3-Allyl-7-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl][1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione",C=CCN1C2=C(C(=NC=N2)SC3=NN=C(N3C4=CC=CC=C4)C5=CC=CC=C5)SC1=S,"InChI=1S/C22H16N6S3/c1-2-13-27-19-17(30-22(27)29)20(24-14-23-19)31-21-26-25-18(15-9-5-3-6-10-15)28(21)16-11-7-4-8-12-16/h2-12,14H,1,13H2",HTUYTFMJEKUYCL-UHFFFAOYSA-N,C22H16N6S3,460.0599,-,-,Compound_5680,Spectra_5680
5681,NULL,CAS_RN: NULL,N-[5-Ethyl-3-(4-methoxybenzoyl)-2-thienyl]-4-(trifluoromethyl)benzamide,CCC1=CC(=C(S1)NC(=O)C2=CC=C(C=C2)C(F)(F)F)C(=O)C3=CC=C(C=C3)OC,"InChI=1S/C22H18F3NO3S/c1-3-17-12-18(19(27)13-6-10-16(29-2)11-7-13)21(30-17)26-20(28)14-4-8-15(9-5-14)22(23,24)25/h4-12H,3H2,1-2H3,(H,26,28)",HJUAELIOHPJFRM-UHFFFAOYSA-N,C22H18F3NO3S,433.0959,-,-,Compound_5681,Spectra_5681
5682,NULL,CAS_RN: NULL,N-(2-Morpholinophenyl)benzenesulfonamide,C1COCCN1C2=CC=CC=C2NS(=O)(=O)C3=CC=CC=C3,"InChI=1S/C16H18N2O3S/c19-22(20,14-6-2-1-3-7-14)17-15-8-4-5-9-16(15)18-10-12-21-13-11-18/h1-9,17H,10-13H2",PDAVVZKBSBCPCJ-UHFFFAOYSA-N,C16H18N2O3S,318.1038,-,-,Compound_5682,Spectra_5682
5683,NULL,CAS_RN: NULL,"2-[(7-Chloro-1,2-dihydro-4-quinazolinyl)oxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethanol",C1COC2=C(O1)C=CC(=C2)C(COC3=NCNC4=C3C=CC(=C4)Cl)O,"InChI=1S/C18H17ClN2O4/c19-12-2-3-13-14(8-12)20-10-21-18(13)25-9-15(22)11-1-4-16-17(7-11)24-6-5-23-16/h1-4,7-8,15,20,22H,5-6,9-10H2",HMUMAEWGHNNSKH-UHFFFAOYSA-N,C18H17ClN2O4,360.0877,-,-,Compound_5683,Spectra_5683
5684,NULL,CAS_RN: NULL,"N-benzyl-N-isopropyl-3,5-dimethyl-4-isoxazolesulfonamide",CC1=C(C(=NO1)C)S(=O)(=O)N(CC2=CC=CC=C2)C(C)C,"InChI=1S/C15H20N2O3S/c1-11(2)17(10-14-8-6-5-7-9-14)21(18,19)15-12(3)16-20-13(15)4/h5-9,11H,10H2,1-4H3",BFZANJDIGFUGSZ-UHFFFAOYSA-N,C15H20N2O3S,308.1195,DTXSID70346806,DTXSID70346806,Compound_5684,Spectra_5684
5685,NULL,CAS_RN: NULL,"N-[3-(Benzylimino)-4,5,6,7-tetrahydro-2-benzothiophen-1(3H)-ylidene]aniline",C1CCC2=C(C1)C(=NCC3=CC=CC=C3)SC2=NC4=CC=CC=C4,"InChI=1S/C21H20N2S/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)21(24-20)23-17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-15H2/b22-20-,23-21-",IISKHTJHRXEASC-YEUCEMRASA-N,C21H20N2S,332.1347,DTXSID00353149,DTXSID00353149,Compound_5685,Spectra_5685
5686,NULL,CAS_RN: NULL,N-[2-Hydroxy-3-(4-nitrophenoxy)propyl]-N'-phenylurea,c1ccc(cc1)NC(=NCC(COc1ccc(cc1)N(=O)=O)O)O,"InChI=1S/C16H17N3O5/c20-14(10-17-16(21)18-12-4-2-1-3-5-12)11-24-15-8-6-13(7-9-15)19(22)23/h1-9,14,20H,10-11H2,(H2,17,18,21)",LGECTZDEGZPTIY-UHFFFAOYSA-N,C16H17N3O5,331.1168,-,-,Compound_5686,Spectra_5686
5687,NULL,CAS_RN: NULL,"N-{2-[(7-Chloro-4-quinazolinyl)oxy]-3-pyridinyl}-5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxamide",CC1=NN(N=C1C(=O)NC2=C(N=CC=C2)OC3=NC=NC4=C3C=CC(=C4)Cl)C5=CC=CC=C5,"InChI=1S/C23H16ClN7O2/c1-14-20(30-31(29-14)16-6-3-2-4-7-16)21(32)28-18-8-5-11-25-23(18)33-22-17-10-9-15(24)12-19(17)26-13-27-22/h2-13H,1H3,(H,28,32)",FDMMJMYTFYUXIO-UHFFFAOYSA-N,C23H16ClN7O2,457.1054,-,-,Compound_5687,Spectra_5687
5688,NULL,CAS_RN: NULL,2C-E,CCC1=CC(=C(C=C1OC)CCN)OC,"InChI=1S/C12H19NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h7-8H,4-6,13H2,1-3H3",VDRGNAMREYBIHA-UHFFFAOYSA-N,C12H19NO2,209.1416,DTXSID10286676,DTXSID10286676,Compound_5688,Spectra_5688
5689,NULL,CAS_RN: NULL,Ethyl 1-(2-thienylsulfonyl)-4-piperidinecarboxylate,CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=CS2,"InChI=1S/C12H17NO4S2/c1-2-17-12(14)10-5-7-13(8-6-10)19(15,16)11-4-3-9-18-11/h3-4,9-10H,2,5-8H2,1H3",CHBYTQYWXGQXFU-UHFFFAOYSA-N,C12H17NO4S2,303.0599,-,-,Compound_5689,Spectra_5689
5690,210179467,CAS_RN: 210179-46-7,JWH-081,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)OC,"InChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3",UBMPKJKGUQDHRM-UHFFFAOYSA-N,C25H25NO2,371.1885,-,-,Compound_5690,Spectra_5690
5691,1345970424,CAS_RN: 1345970-42-4,RCS-8,COC1=CC=CC=C1CC(=O)C2=CN(C3=CC=CC=C32)CCC4CCCCC4,"InChI=1S/C25H29NO2/c1-28-25-14-8-5-11-20(25)17-24(27)22-18-26(23-13-7-6-12-21(22)23)16-15-19-9-3-2-4-10-19/h5-8,11-14,18-19H,2-4,9-10,15-17H2,1H3",BSQFBMXCQIKYNI-UHFFFAOYSA-N,C25H29NO2,375.2198,-,-,Compound_5691,Spectra_5691
5692,3563493,CAS_RN: 3563-49-3,Pyrovalerone,CCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2,"InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3",SWUVZKWCOBGPTH-UHFFFAOYSA-N,C16H23NO,245.1780,DTXSID90151217,DTXSID90151217,Compound_5692,Spectra_5692
5693,209414073,CAS_RN: 209414-07-3,JWH-018,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3",JDNLPKCAXICMBW-UHFFFAOYSA-N,C24H23NO,341.1780,-,-,Compound_5693,Spectra_5693
5694,103610044,CAS_RN: 103610-04-4,JWH-200,C1COCCN1CCN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54,"InChI=1S/C25H24N2O2/c28-25(22-10-5-7-19-6-1-2-8-20(19)22)23-18-27(24-11-4-3-9-21(23)24)13-12-26-14-16-29-17-15-26/h1-11,18H,12-17H2",SZWYXJHTNGJPKU-UHFFFAOYSA-N,C25H24N2O2,384.1838,-,-,Compound_5694,Spectra_5694
5695,1633766730,CAS_RN: 1633766-73-0,ADB-PINACA,CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC(C(=O)N)C(C)(C)C,"InChI=1S/C19H28N4O2/c1-5-6-9-12-23-14-11-8-7-10-13(14)15(22-23)18(25)21-16(17(20)24)19(2,3)4/h7-8,10-11,16H,5-6,9,12H2,1-4H3,(H2,20,24)(H,21,25)",FWTARAXQGJRQKN-UHFFFAOYSA-N,C19H28N4O2,344.2212,-,-,Compound_5695,Spectra_5695
5696,15588951,CAS_RN: 15588-95-1,DOM,CC1=CC(=C(C=C1OC)CC(C)N)OC,"InChI=1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3",NTJQREUGJKIARY-UHFFFAOYSA-N,C12H19NO2,209.1416,-,-,Compound_5696,Spectra_5696
5697,1345973536,CAS_RN: 1345973-53-6,AKB48,CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC34CC5CC(C3)CC(C5)C4,"InChI=1S/C23H31N3O/c1-2-3-6-9-26-20-8-5-4-7-19(20)21(25-26)22(27)24-23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3,(H,24,27)",UCTCCIPCJZKWEZ-UHFFFAOYSA-N,C23H31N3O,365.2467,-,-,Compound_5697,Spectra_5697
5698,1199943446,CAS_RN: 1199943-44-6,UR-144,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C,"InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3",NBMMIBNZVQFQEO-UHFFFAOYSA-N,C21H29NO,311.2249,-,-,Compound_5698,Spectra_5698
5699,27223354,CAS_RN: 27223-35-4,Ketazolam,CC1=CC(=O)N2CC(=O)N(C3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl)C,"InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3",PWAJCNITSBZRBL-UHFFFAOYSA-N,C20H17ClN2O3,368.0928,-,-,Compound_5699,Spectra_5699
5700,NULL,CAS_RN: NULL,"N,N-DMA",CC(CC1=CC=CC=C1)N(C)C,"InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3",OBDSVYOSYSKVMX-UHFFFAOYSA-N,C11H17N,163.1361,DTXSID20355660,DTXSID20355660,Compound_5700,Spectra_5700
5701,335161245,CAS_RN: 335161-24-5,AM2201,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCCF,"InChI=1S/C24H22FNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2",ALQFAGFPQCBPED-UHFFFAOYSA-N,C24H22FNO,359.1685,-,-,Compound_5701,Spectra_5701
5702,NULL,CAS_RN: NULL,2C-C,COC1=CC(=C(C=C1CCN)OC)Cl,"InChI=1S/C10H14ClNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3",CGKQFIWIPSIVAS-UHFFFAOYSA-N,C10H14ClNO2,215.0713,-,-,Compound_5702,Spectra_5702
5703,NULL,CAS_RN: NULL,3-Methylfentanyl,CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3",MLQRZXNZHAOCHQ-UHFFFAOYSA-N,C23H30N2O,350.2358,-,-,Compound_5703,Spectra_5703
5704,NULL,CAS_RN: NULL,α-Pyrrolidinobutiophenone,CCC(C(=O)C1=CC=CC=C1)N2CCCC2,"InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3",GSESDIFGJCCBHN-UHFFFAOYSA-N,C14H19NO,217.1467,-,-,Compound_5704,Spectra_5704
5705,4021345,CAS_RN: 4021-34-5,5-Methoxy DiPT,CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C,"InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3",DNBPMBJFRRVTSJ-UHFFFAOYSA-N,C17H26N2O,274.2045,-,-,Compound_5705,Spectra_5705
5706,NULL,CAS_RN: NULL,2-Fluoromethcathinone,CC(C(=O)C1=CC=CC=C1F)NC,"InChI=1S/C10H12FNO/c1-7(12-2)10(13)8-5-3-4-6-9(8)11/h3-7,12H,1-2H3",DCMOUMKIDLRIBO-UHFFFAOYSA-N,C10H12FNO,181.0903,-,-,Compound_5706,Spectra_5706
5707,261789008,CAS_RN: 261789-00-8,2C-N,COc1cc(c(cc1CCN)OC)N(=O)=O,"InChI=1S/C10H14N2O4/c1-15-9-6-8(12(13)14)10(16-2)5-7(9)3-4-11/h5-6H,3-4,11H2,1-2H3",ZMUSDZGRRJGRAO-UHFFFAOYSA-N,C10H14N2O4,226.0954,-,-,Compound_5707,Spectra_5707
5708,209414084,CAS_RN: 209414-08-4,JWH-019,CCCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C25H25NO/c1-2-3-4-9-17-26-18-23(21-14-7-8-16-24(21)26)25(27)22-15-10-12-19-11-5-6-13-20(19)22/h5-8,10-16,18H,2-4,9,17H2,1H3",PALJPGHWDUHUPO-UHFFFAOYSA-N,C25H25NO,355.1936,-,-,Compound_5708,Spectra_5708
5709,1445752099,CAS_RN: 1445752-09-9,AB-PINACA,CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC(C(C)C)C(=O)N,"InChI=1S/C18H26N4O2/c1-4-5-8-11-22-14-10-7-6-9-13(14)16(21-22)18(24)20-15(12(2)3)17(19)23/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3,(H2,19,23)(H,20,24)/t15-/m0/s1",GIMHPAQOAAZSHS-HNNXBMFYSA-N,C18H26N4O2,330.2056,-,-,Compound_5709,Spectra_5709
5710,1863065922,CAS_RN: 1863065-92-2,MAB-CHMINACA,CC(C)(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3,"InChI=1S/C21H30N4O2/c1-21(2,3)18(19(22)26)23-20(27)17-15-11-7-8-12-16(15)25(24-17)13-14-9-5-4-6-10-14/h7-8,11-12,14,18H,4-6,9-10,13H2,1-3H3,(H2,22,26)(H,23,27)",ZWCCSIUBHCZKOY-UHFFFAOYSA-N,C21H30N4O2,370.2369,-,-,Compound_5710,Spectra_5710
5711,NULL,CAS_RN: NULL,cis-Tramadol,CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",TVYLLZQTGLZFBW-ZBFHGGJFSA-N,C16H25NO2,263.1885,-,-,Compound_5711,Spectra_5711
5712,1801552011,CAS_RN: 1801552-01-1,THJ 2201,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=NN(C4=CC=CC=C43)CCCCCF,"InChI=1S/C23H21FN2O/c24-15-6-1-7-16-26-21-14-5-4-12-20(21)22(25-26)23(27)19-13-8-10-17-9-2-3-11-18(17)19/h2-5,8-14H,1,6-7,15-16H2",DULWRYKFTVFPTL-UHFFFAOYSA-N,C23H21FN2O,360.1638,-,-,Compound_5712,Spectra_5712
5713,NULL,CAS_RN: NULL,CMP,CC(CC1=CCC=CC1)NC,"InChI=1S/C10H17N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-4,7,9,11H,5-6,8H2,1-2H3",DIMNLUIMZVXIKS-UHFFFAOYSA-N,C10H17N,151.1361,-,-,Compound_5713,Spectra_5713
5714,619294472,CAS_RN: 619294-47-2,JWH-122,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)C,"InChI=1S/C25H25NO/c1-3-4-9-16-26-17-23(21-12-7-8-13-24(21)26)25(27)22-15-14-18(2)19-10-5-6-11-20(19)22/h5-8,10-15,17H,3-4,9,16H2,1-2H3",HUKJQMKQFWYIHS-UHFFFAOYSA-N,C25H25NO,355.1936,-,-,Compound_5714,Spectra_5714
5715,1400742177,CAS_RN: 1400742-17-7,PB-22,CCCCCN1C=C(C2=CC=CC=C21)C(=O)OC3=CC=CC4=C3N=CC=C4,"InChI=1S/C23H22N2O2/c1-2-3-6-15-25-16-19(18-11-4-5-12-20(18)25)23(26)27-21-13-7-9-17-10-8-14-24-22(17)21/h4-5,7-14,16H,2-3,6,15H2,1H3",ZAVGICCEAOUWFM-UHFFFAOYSA-N,C23H22N2O2,358.1681,-,-,Compound_5715,Spectra_5715
5716,NULL,CAS_RN: NULL,(+)-Chloropseudoephedrine,CC(C(C1=CC=CC=C1)Cl)NC,"InChI=1S/C10H14ClN/c1-8(12-2)10(11)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3/t8-,10+/m0/s1",HZCQDJZPLJOGQS-WCBMZHEXSA-N,C10H14ClN,183.0815,-,-,Compound_5716,Spectra_5716
5717,NULL,CAS_RN: NULL,bk-MDDMA,CC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C,"InChI=1S/C12H15NO3/c1-8(13(2)3)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8H,7H2,1-3H3",OSNIIMCBVLBNGS-UHFFFAOYSA-N,C12H15NO3,221.1052,-,-,Compound_5717,Spectra_5717
5718,208987488,CAS_RN: 208987-48-8,JWH-073,CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3",VCHHHSMPMLNVGS-UHFFFAOYSA-N,C23H21NO,327.1623,-,-,Compound_5718,Spectra_5718
5719,NULL,CAS_RN: NULL,"(+/-)3-Epi CP 47,497-C8-homolog",CCCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O,"InChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3/t17-,19-/m0/s1",HNMJDLVMIUDJNH-HKUYNNGSSA-N,C22H36O2,332.2715,-,-,Compound_5719,Spectra_5719
5720,299263,CAS_RN: 299-26-3,α-Methyltryptamine,CC(CC1=CNC2=CC=CC=C21)N,"InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3",QSQQQURBVYWZKJ-UHFFFAOYSA-N,C11H14N2,174.1157,-,-,Compound_5720,Spectra_5720
5721,NULL,CAS_RN: NULL,4-Acetoxy DET,CCN(CC)CCC1=CNC2=C1C(=CC=C2)OC(=O)C,"InChI=1S/C16H22N2O2/c1-4-18(5-2)10-9-13-11-17-14-7-6-8-15(16(13)14)20-12(3)19/h6-8,11,17H,4-5,9-10H2,1-3H3",WYEVVQJLTXBMPM-UHFFFAOYSA-N,C16H22N2O2,274.1681,-,-,Compound_5721,Spectra_5721
5722,NULL,CAS_RN: NULL,"4-Bromo-2,5-DMA",CC(CC1=CC(=C(C=C1OC)Br)OC)N,"InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3",FXMWUTGUCAKGQL-UHFFFAOYSA-N,C11H16BrNO2,273.0364,-,-,Compound_5722,Spectra_5722
5723,NULL,CAS_RN: NULL,FUB-JWH 018,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CC5=CC=C(C=C5)F,"InChI=1S/C26H18FNO/c27-20-14-12-18(13-15-20)16-28-17-24(22-9-3-4-11-25(22)28)26(29)23-10-5-7-19-6-1-2-8-21(19)23/h1-15,17H,16H2",VREQTLWJHFQLEX-UHFFFAOYSA-N,C26H18FNO,379.1372,-,-,Compound_5723,Spectra_5723
5724,NULL,CAS_RN: NULL,"5,7-Dichloro tryptamine",C1=C(C=C2C(=CNC2=C1Cl)CCN)Cl,"InChI=1S/C10H10Cl2N2/c11-7-3-8-6(1-2-13)5-14-10(8)9(12)4-7/h3-5,14H,1-2,13H2",MOPMGVMKLSZZPB-UHFFFAOYSA-N,C10H10Cl2N2,228.0221,-,-,Compound_5724,Spectra_5724
5725,1400742326,CAS_RN: 1400742-32-6,CUMYL-PICA,CCCCCN1C=C(C2=CC=CC=C21)C(=O)NC(C)(C)C3=CC=CC=C3,"InChI=1S/C23H28N2O/c1-4-5-11-16-25-17-20(19-14-9-10-15-21(19)25)22(26)24-23(2,3)18-12-7-6-8-13-18/h6-10,12-15,17H,4-5,11,16H2,1-3H3,(H,24,26)",RCXFMWJQOYCIQU-UHFFFAOYSA-N,C23H28N2O,348.2202,-,-,Compound_5725,Spectra_5725
5726,NULL,CAS_RN: NULL,2-MAPB,CC(CC1=CC2=CC=CC=C2O1)NC,"InChI=1S/C12H15NO/c1-9(13-2)7-11-8-10-5-3-4-6-12(10)14-11/h3-6,8-9,13H,7H2,1-2H3",ANJIDHKQUCZNQY-UHFFFAOYSA-N,C12H15NO,189.1154,DTXSID40221772,DTXSID40221772,Compound_5726,Spectra_5726
5727,1292765184,CAS_RN: 1292765-18-4,JWH-398,CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)Cl,"InChI=1S/C24H22ClNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3",IUWBHGFOHXVVKV-UHFFFAOYSA-N,C24H22ClNO,375.1390,-,-,Compound_5727,Spectra_5727
5728,NULL,CAS_RN: NULL,(R)-Ketamine,CNC1(CCCCC1=O)C2=CC=CC=C2Cl,"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1",YQEZLKZALYSWHR-CYBMUJFWSA-N,C13H16ClNO,237.0920,DTXSID80175225,DTXSID80175225,Compound_5728,Spectra_5728
5729,1185888327,CAS_RN: 1185888-32-7,MDMB-CHMINACA,CC(C)(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3,"InChI=1S/C22H31N3O3/c1-22(2,3)19(21(27)28-4)23-20(26)18-16-12-8-9-13-17(16)25(24-18)14-15-10-6-5-7-11-15/h8-9,12-13,15,19H,5-7,10-11,14H2,1-4H3,(H,23,26)/t19-/m1/s1",DGQMLBSSRFFINY-LJQANCHMSA-N,C22H31N3O3,385.2365,DTXSID30158821,DTXSID30158821,Compound_5729,Spectra_5729
5730,1400742417,CAS_RN: 1400742-41-7,5-Fluoro PB-22,C1=CC=C2C(=C1)C(=CN2CCCCCF)C(=O)OC3=CC=CC4=C3N=CC=C4,"InChI=1S/C23H21FN2O2/c24-13-4-1-5-15-26-16-19(18-10-2-3-11-20(18)26)23(27)28-21-12-6-8-17-9-7-14-25-22(17)21/h2-3,6-12,14,16H,1,4-5,13,15H2",MBOCMBFDYVSGLJ-UHFFFAOYSA-N,C23H21FN2O2,376.1587,-,-,Compound_5730,Spectra_5730
5731,25654313,CAS_RN: 25654-31-3,Cannabigerol,CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O,"InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+",QXACEHWTBCFNSA-SFQUDFHCSA-N,C21H32O2,316.2402,DTXSID10175117,DTXSID10175117,Compound_5731,Spectra_5731
5732,2894679,CAS_RN: 2894-67-9,Delorazepam,C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl,"InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)",CHIFCDOIPRCHCF-UHFFFAOYSA-N,C15H10Cl2N2O,304.0170,DTXSID60145946,DTXSID60145946,Compound_5732,Spectra_5732
5733,1185887211,CAS_RN: 1185887-21-1,AB-CHMINACA,CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3,"InChI=1S/C20H28N4O2/c1-13(2)17(19(21)25)22-20(26)18-15-10-6-7-11-16(15)24(23-18)12-14-8-4-3-5-9-14/h6-7,10-11,13-14,17H,3-5,8-9,12H2,1-2H3,(H2,21,25)(H,22,26)/t17-/m0/s1",KJNZIEGLNLCWTQ-KRWDZBQOSA-N,C20H28N4O2,356.2212,-,-,Compound_5733,Spectra_5733
5734,NULL,CAS_RN: NULL,4-Fluorofentanyl,CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F,"InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3",KXUBAVLIJFTASZ-UHFFFAOYSA-N,C22H27FN2O,354.2107,DTXSID50860611,DTXSID50860611,Compound_5734,Spectra_5734
5735,304212,CAS_RN: 304-21-2,Harmaline,CC1=NCCC2=C1NC3=CC(OC)=CC=C32 ,"InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3",RERZNCLIYCABFS-UHFFFAOYSA-N,C13H14N2O,214.1106,-,-,Compound_5735,Spectra_5735
5736,565460153,CAS_RN: 565460-15-3,URB602,C1CCC(CC1)OC(=O)NC2=CC=CC(=C2)C3=CC=CC=C3,"InChI=1S/C19H21NO2/c21-19(22-18-12-5-2-6-13-18)20-17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1,3-4,7-11,14,18H,2,5-6,12-13H2,(H,20,21)",HHVUFQYJOSFTEH-UHFFFAOYSA-N,C19H21NO2,295.1572,DTXSID60152635,DTXSID60152635,Compound_5736,Spectra_5736
5737,NULL,CAS_RN: NULL,"3,4-Dimethylethcathinone",CCNC(C)C(=O)C1=CC(=C(C=C1)C)C,"InChI=1S/C13H19NO/c1-5-14-11(4)13(15)12-7-6-9(2)10(3)8-12/h6-8,11,14H,5H2,1-4H3",AOXOTNQJKCPNGK-UHFFFAOYSA-N,C13H19NO,205.1467,-,-,Compound_5737,Spectra_5737
5738,NULL,CAS_RN: NULL,4-Fluoro IPV,CCCC(C(=O)c1ccc(cc1)F)NC(C)C,"InChI=1S/C14H20FNO/c1-4-5-13(16-10(2)3)14(17)11-6-8-12(15)9-7-11/h6-10,13,16H,4-5H2,1-3H3",OWNVSTVTZITAOJ-UHFFFAOYSA-N,C14H20FNO,237.1529,-,-,Compound_5738,Spectra_5738
5739,NULL,CAS_RN: NULL,"4-Chloro-2,5-DMA",CC(CC1=CC(=C(C=C1OC)Cl)OC)N,"InChI=1S/C11H16ClNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3",ACRITBNCBMTINK-UHFFFAOYSA-N,C11H16ClNO2,229.0870,DTXSID50187158,DTXSID50187158,Compound_5739,Spectra_5739
5740,NULL,CAS_RN: NULL,7-MAPB,CC(NC)CC1=C(OC=C2)C2=CC=C1.Cl ,"1S/C12H15NO.ClH/c1-9(13-2)8-11-5-3-4-10-6-7-14-12(10)11;/h3-7,9,13H,8H2,1-2H3;1H",GFZXWARRDIINIA-UHFFFAOYSA-N,C12H15NO.ClH,225.0920,-,-,Compound_5740,Spectra_5740
5741,3784303,CAS_RN: 3784-30-3,5-IT,CC(CC1=CC2=C(C=C1)NC=C2)N,"InChI=1S/C11H14N2/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8,13H,6,12H2,1H3",AULGMISRJWGTBA-UHFFFAOYSA-N,C11H14N2,174.1157,-,-,Compound_5741,Spectra_5741
5742,NULL,CAS_RN: NULL,4'-Chloro-α-pyrrolidinopropiophenone,CC(C(=O)C1=CC=C(C=C1)Cl)N2CCCC2,"InChI=1S/C13H16ClNO/c1-10(15-8-2-3-9-15)13(16)11-4-6-12(14)7-5-11/h4-7,10H,2-3,8-9H2,1H3",ULRSISQFKHWZNP-UHFFFAOYSA-N,C13H16ClNO,237.0920,DTXSID40631251,DTXSID40631251,Compound_5742,Spectra_5742
5743,NULL,CAS_RN: NULL,5-APDI,CC(CC1=CC2=C(CCC2)C=C1)N,"InChI=1S/C12H17N/c1-9(13)7-10-5-6-11-3-2-4-12(11)8-10/h5-6,8-9H,2-4,7,13H2,1H3",QYVNZHBQYJRLEX-UHFFFAOYSA-N,C12H17N,175.1361,DTXSID00193209,DTXSID00193209,Compound_5743,Spectra_5743
5744,NULL,CAS_RN: NULL,3-Fluoroamphetamine,CC(CC1=CC(=CC=C1)F)N,"InChI=1S/C9H12FN/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5,11H2,1H3",PIOCLGPCMNPZFT-UHFFFAOYSA-N,C9H12FN,153.0954,-,-,Compound_5744,Spectra_5744
5745,NULL,CAS_RN: NULL,3-Fluoromethamphetamine,CC(CC1=CC(=CC=C1)F)NC,"InChI=1S/C10H14FN/c1-8(12-2)6-9-4-3-5-10(11)7-9/h3-5,7-8,12H,6H2,1-2H3",RRVAUTPWWWFYQT-UHFFFAOYSA-N,C10H14FN,167.1110,DTXSID80180798,DTXSID80180798,Compound_5745,Spectra_5745
5746,210179445,CAS_RN: 210179-44-5,JWH 080,CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)OC,"InChI=1S/C24H23NO2/c1-3-4-15-25-16-21(18-10-7-8-12-22(18)25)24(26)20-13-14-23(27-2)19-11-6-5-9-17(19)20/h5-14,16H,3-4,15H2,1-2H3",PGOAKRPGOLHODL-UHFFFAOYSA-N,C24H23NO2,357.1729,DTXSID70175118,DTXSID70175118,Compound_5746,Spectra_5746
5747,1616469090,CAS_RN: 1616469-09-0,XLR11 Degradant,CC(=C)C(C)(C)CC(=O)C1=CN(C2=CC=CC=C21)CCCCCF,"InChI=1S/C21H28FNO/c1-16(2)21(3,4)14-20(24)18-15-23(13-9-5-8-12-22)19-11-7-6-10-17(18)19/h6-7,10-11,15H,1,5,8-9,12-14H2,2-4H3",BEZVSTOQIZTNCK-UHFFFAOYSA-N,C21H28FNO,329.2155,-,-,Compound_5747,Spectra_5747
5748,NULL,CAS_RN: NULL,2-Methyl-α-pyrrolidinobutiophenone,CCC(C(=O)C1=CC=CC=C1C)N2CCCC2,"InChI=1S/C15H21NO/c1-3-14(16-10-6-7-11-16)15(17)13-9-5-4-8-12(13)2/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3",RZXMFZFHBTYBOE-UHFFFAOYSA-N,C15H21NO,231.1623,-,-,Compound_5748,Spectra_5748
5749,NULL,CAS_RN: NULL,4-APB,CC(CC1=C2C=COC2=CC=C1)N,"InChI=1S/C11H13NO/c1-8(12)7-9-3-2-4-11-10(9)5-6-13-11/h2-6,8H,7,12H2,1H3",XROLBZOMVNMIFN-UHFFFAOYSA-N,C11H13NO,175.0997,DTXSID90858931,DTXSID90858931,Compound_5749,Spectra_5749
5750,NULL,CAS_RN: NULL,4'-Fluoro-α-pyrrolidinopropiophenone,CC(C(=O)C1=CC=C(C=C1)F)N2CCCC2,"InChI=1S/C13H16FNO/c1-10(15-8-2-3-9-15)13(16)11-4-6-12(14)7-5-11/h4-7,10H,2-3,8-9H2,1H3",UYOUBVZNVDVMOA-UHFFFAOYSA-N,C13H16FNO,221.1216,-,-,Compound_5750,Spectra_5750
5751,NULL,CAS_RN: NULL,3-Methoxymethcathinone,CC(C(=O)C1=CC(=CC=C1)OC)NC,"InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-5-4-6-10(7-9)14-3/h4-8,12H,1-3H3",VAVRRUJYUFACKA-UHFFFAOYSA-N,C11H15NO2,193.1103,-,-,Compound_5751,Spectra_5751
5752,NULL,CAS_RN: NULL,2-Methoxymethcathinone,CC(C(=O)C1=CC=CC=C1OC)NC,"InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-6-4-5-7-10(9)14-3/h4-8,12H,1-3H3",JKVDLNRJQFVERN-UHFFFAOYSA-N,C11H15NO2,193.1103,DTXSID00210965,DTXSID00210965,Compound_5752,Spectra_5752
5753,NULL,CAS_RN: NULL,PV8,CCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2,"InChI=1S/C17H25NO/c1-2-3-5-12-16(18-13-8-9-14-18)17(19)15-10-6-4-7-11-15/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3",DLRWKNLMJAIFQB-UHFFFAOYSA-N,C17H25NO,259.1936,DTXSID70856177,DTXSID70856177,Compound_5753,Spectra_5753
5754,NULL,CAS_RN: NULL,4-Fluoroisocathinone,CC(=O)C(C1=CC=C(C=C1)F)N,"InChI=1S/C9H10FNO/c1-6(12)9(11)7-2-4-8(10)5-3-7/h2-5,9H,11H2,1H3",ALYWXRHUYNWZDI-UHFFFAOYSA-N,C9H10FNO,167.0746,-,-,Compound_5754,Spectra_5754
5755,NULL,CAS_RN: NULL,25C-NBF,ClC1=C(OC)C=C(CCNCC2=C(F)C=CC=C2)C(OC)=C1.Cl ,"InChI=1S/C17H19ClFNO2.ClH/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-15(13)19;/h3-6,9-10,20H,7-8,11H2,1-2H3;1H",ABCHGKWIJAOINA-UHFFFAOYSA-N,C17H19ClFNO2.ClH,359.0855,-,-,Compound_5755,Spectra_5755
5756,NULL,CAS_RN: NULL,"2,3-Methylenedioxymethcathinone",CC(C(=O)C1=C2C(=CC=C1)OCO2)NC,"InChI=1S/C11H13NO3/c1-7(12-2)10(13)8-4-3-5-9-11(8)15-6-14-9/h3-5,7,12H,6H2,1-2H3",QZMXFYXIDZEAQA-UHFFFAOYSA-N,C11H13NO3,207.0895,DTXSID20175042,DTXSID20175042,Compound_5756,Spectra_5756
5757,NULL,CAS_RN: NULL,MDAI,C1C(CC2=CC3=C(C=C21)OCO3)N,"InChI=1S/C10H11NO2/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8/h3-4,8H,1-2,5,11H2",FQDRMHHCWZAXJM-UHFFFAOYSA-N,C10H11NO2,177.0790,-,-,Compound_5757,Spectra_5757
5758,19437208,CAS_RN: 19437-20-8,α-Phthalimidopropiophenone,CC(C(=O)C1=CC=CC=C1)N2C(=O)C3=CC=CC=C3C2=O,"InChI=1S/C17H13NO3/c1-11(15(19)12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)17(18)21/h2-11H,1H3",CKLKGWHINGNHOK-UHFFFAOYSA-N,C17H13NO3,279.0895,-,-,Compound_5758,Spectra_5758
5759,NULL,CAS_RN: NULL,2-APB,CC(CC1=CC2=CC=CC=C2O1)N,"InChI=1S/C11H13NO/c1-8(12)6-10-7-9-4-2-3-5-11(9)13-10/h2-5,7-8H,6,12H2,1H3",QGLBWEFCBFEAPH-UHFFFAOYSA-N,C11H13NO,175.0997,DTXSID60647359,DTXSID60647359,Compound_5759,Spectra_5759
5760,NULL,CAS_RN: NULL,RBI-257,CC(C)OC1=C(N=CC=C1)N(C)C2CCN(CC2)CC3=CC=C(C=C3)I,"InChI=1S/C21H28IN3O/c1-16(2)26-20-5-4-12-23-21(20)24(3)19-10-13-25(14-11-19)15-17-6-8-18(22)9-7-17/h4-9,12,16,19H,10-11,13-15H2,1-3H3",ZJAXDNQQFMPNAV-UHFFFAOYSA-N,C21H28IN3O,465.1277,DTXSID5050428,DTXSID5050428,Compound_5760,Spectra_5760
5761,475810,CAS_RN: 475-81-0,Glaucine,CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC,"InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3",RUZIUYOSRDWYQF-UHFFFAOYSA-N,C21H25NO4,355.1784,-,-,Compound_5761,Spectra_5761
5762,NULL,CAS_RN: NULL,"4-Methyl-N,N-dimethylcathinone",CC1=CC=C(C=C1)C(=O)C(C)N(C)C,"InChI=1S/C12H17NO/c1-9-5-7-11(8-6-9)12(14)10(2)13(3)4/h5-8,10H,1-4H3",FXLSIGLYVVJURY-UHFFFAOYSA-N,C12H17NO,191.1310,-,-,Compound_5762,Spectra_5762
5763,NULL,CAS_RN: NULL,"3,4-Dimethoxymethcathinone",CC(C(=O)C1=CC(=C(C=C1)OC)OC)NC,"InChI=1S/C12H17NO3/c1-8(13-2)12(14)9-5-6-10(15-3)11(7-9)16-4/h5-8,13H,1-4H3",VFOPXGBJCFJIFX-UHFFFAOYSA-N,C12H17NO3,223.1208,-,-,Compound_5763,Spectra_5763
5764,183232668,CAS_RN: 183232-66-8,AM251,CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I,"InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)",BUZAJRPLUGXRAB-UHFFFAOYSA-N,C22H21Cl2IN4O,554.0137,-,-,Compound_5764,Spectra_5764
5765,357399430,CAS_RN: 357399-43-0,Hydroxy bupropion,CC1C(OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O,"InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3",RCOBKSKAZMVBHT-UHFFFAOYSA-N,C13H18ClNO2,255.1026,DTXSID40156131,DTXSID40156131,Compound_5765,Spectra_5765
5766,NULL,CAS_RN: NULL,"2,3-Methylenedioxy pyrovalerone",CCCC(C(=O)C1=C2C(=CC=C1)OCO2)N3CCCC3,"InChI=1S/C16H21NO3/c1-2-6-13(17-9-3-4-10-17)15(18)12-7-5-8-14-16(12)20-11-19-14/h5,7-8,13H,2-4,6,9-11H2,1H3",LBRDQHPPVAYKTK-UHFFFAOYSA-N,C16H21NO3,275.1521,DTXSID2048747,DTXSID2048747,Compound_5766,Spectra_5766
5767,137642547,CAS_RN: 137642-54-7,AM1220,CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54,"InChI=1S/C26H26N2O/c1-27-16-7-6-11-20(27)17-28-18-24(22-13-4-5-15-25(22)28)26(29)23-14-8-10-19-9-2-3-12-21(19)23/h2-5,8-10,12-15,18,20H,6-7,11,16-17H2,1H3",URKVBEKZCMUTQC-UHFFFAOYSA-N,C26H26N2O,382.2045,-,-,Compound_5767,Spectra_5767
5768,155471139,CAS_RN: 155471-13-9,JWH 011,CCCCCC(C)N1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)C,"InChI=1S/C27H29NO/c1-4-5-6-12-19(2)28-20(3)26(24-16-9-10-18-25(24)28)27(29)23-17-11-14-21-13-7-8-15-22(21)23/h7-11,13-19H,4-6,12H2,1-3H3",HVIWIQFCDXFBDK-UHFFFAOYSA-N,C27H29NO,383.2249,-,-,Compound_5768,Spectra_5768
5769,NULL,CAS_RN: NULL,4-Fluoromethamphetamine,CC(CC1=CC=C(C=C1)F)NC,"InChI=1S/C10H14FN/c1-8(12-2)7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3",YCWZPIHKUYZTFM-UHFFFAOYSA-N,C10H14FN,167.1110,-,-,Compound_5769,Spectra_5769
5770,NULL,CAS_RN: NULL,2-Ethylmethcathinone,CCC1=CC=CC=C1C(=O)C(C)NC,"InChI=1S/C12H17NO/c1-4-10-7-5-6-8-11(10)12(14)9(2)13-3/h5-9,13H,4H2,1-3H3",FHQMNXWCKXZQEW-UHFFFAOYSA-N,C12H17NO,191.1310,DTXSID70183137,DTXSID70183137,Compound_5770,Spectra_5770
5771,NULL,CAS_RN: NULL,3-Ethylmethcathinone,CCC1=CC=CC(=C1)C(=O)C(C)NC,"InChI=1S/C12H17NO/c1-4-10-6-5-7-11(8-10)12(14)9(2)13-3/h5-9,13H,4H2,1-3H3",XKZMMQQSZJUMDL-UHFFFAOYSA-N,C12H17NO,191.1310,-,-,Compound_5771,Spectra_5771
5772,119237648,CAS_RN: 119237-64-8,(S)-Desoxy-D2PM,C1CC(NC1)C(C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C17H19N/c1-3-8-14(9-4-1)17(16-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/t16-/m0/s1",OXOBKZZXZVFOBB-INIZCTEOSA-N,C17H19N,237.1517,DTXSID0048929,DTXSID0048929,Compound_5772,Spectra_5772
5773,NULL,CAS_RN: NULL,"5-Fluoro-3,5-AB-PFUPPYCA",FC1=CC=C(C2=NN(CCCCCF)C(C(N[C@@H](C(C)C)C(N)=O)=O)=C2)C=C1 ,"1S/C20H26F2N4O2/c1-13(2)18(19(23)27)24-20(28)17-12-16(14-6-8-15(22)9-7-14)25-26(17)11-5-3-4-10-21/h6-9,12-13,18H,3-5,10-11H2,1-2H3,(H2,23,27)(H,24,28)/t18-/m0/s1",JPKXVUNTSWGYKJ-SFHVURJKSA-N,C20H26F2N4O2,392.2024,DTXSID8041038,DTXSID8041038,Compound_5773,Spectra_5773
5774,NULL,CAS_RN: NULL,ADB-CHMICA,O=C(NC(C(N)=O)C(C)(C)C)C1=CN(CC2CCCCC2)C3=C1C=CC=C3 ,"1S/C22H31N3O2/c1-22(2,3)19(20(23)26)24-21(27)17-14-25(13-15-9-5-4-6-10-15)18-12-8-7-11-16(17)18/h7-8,11-12,14-15,19H,4-6,9-10,13H2,1-3H3,(H2,23,26)(H,24,27)",LPXKQKOUEIQHLR-UHFFFAOYSA-N,C22H31N3O2,369.2416,DTXSID90450611,DTXSID90450611,Compound_5774,Spectra_5774
5775,1244582,CAS_RN: 1244-58-2,Cannabidiolic acid,CCCCCC1=CC(=C(C(=C1C(=O)O)O)C2C=C(CCC2C(=C)C)C)O,"InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1",WVOLTBSCXRRQFR-DLBZAZTESA-N,C22H30O4,358.2144,-,-,Compound_5775,Spectra_5775
5776,1400742166,CAS_RN: 1400742-16-6,5F-CUMYL-PINACA,CC(C)(C1=CC=CC=C1)NC(=O)C2=NN(C3=CC=CC=C32)CCCCCF,"InChI=1S/C22H26FN3O/c1-22(2,17-11-5-3-6-12-17)24-21(27)20-18-13-7-8-14-19(18)26(25-20)16-10-4-9-15-23/h3,5-8,11-14H,4,9-10,15-16H2,1-2H3,(H,24,27)",XSHGVIPHMOTDCS-UHFFFAOYSA-N,C22H26FN3O,367.2060,-,-,Compound_5776,Spectra_5776
5777,103797,CAS_RN: 103-79-7,Phenylacetone,CC(=O)CC1=CC=CC=C1,"InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",QCCDLTOVEPVEJK-UHFFFAOYSA-N,C9H10O,134.0732,-,-,Compound_5777,Spectra_5777
5778,1400742188,CAS_RN: 1400742-18-8,5-Fluoro CUMYL-PICA,CC(C)(C1=CC=CC=C1)NC(=O)C2=CN(C3=CC=CC=C32)CCCCCF,"InChI=1S/C23H27FN2O/c1-23(2,18-11-5-3-6-12-18)25-22(27)20-17-26(16-10-4-9-15-24)21-14-8-7-13-19(20)21/h3,5-8,11-14,17H,4,9-10,15-16H2,1-2H3,(H,25,27)",ZJCYQNSYQBCKOD-UHFFFAOYSA-N,C23H27FN2O,366.2107,-,-,Compound_5778,Spectra_5778
5779,NULL,CAS_RN: NULL,Lisdexamfetamine,CC(CC1=CC=CC=C1)NC(=O)C(CCCCN)N,"InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1",VOBHXZCDAVEXEY-JSGCOSHPSA-N,C15H25N3O,263.1998,DTXSID30873562,DTXSID30873562,Compound_5779,Spectra_5779
5780,335161030,CAS_RN: 335161-03-0,AM694,C1=CC=C2C(=C1)C(=CN2CCCCCF)C(=O)C3=CC=CC=C3I,"InChI=1S/C20H19FINO/c21-12-6-1-7-13-23-14-17(15-8-3-5-11-19(15)23)20(24)16-9-2-4-10-18(16)22/h2-5,8-11,14H,1,6-7,12-13H2",LFFIIZFINPPEMC-UHFFFAOYSA-N,C20H19FINO,435.0495,-,-,Compound_5780,Spectra_5780
5781,22004326,CAS_RN: 22004-32-6,DOET,CCC1=CC(=C(C=C1OC)CC(C)N)OC,"InChI=1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3",HXJKWPGVENNMCC-UHFFFAOYSA-N,C13H21NO2,223.1572,-,-,Compound_5781,Spectra_5781
5782,864445545,CAS_RN: 864445-54-5,JWH-203,CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3Cl,"InChI=1S/C21H22ClNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3",YDINKDBAZJOSLV-UHFFFAOYSA-N,C21H22ClNO,339.1390,-,-,Compound_5782,Spectra_5782
5783,520536,CAS_RN: 520-53-6,Psilocin,CN(C)CCC1=CNC2=C1C(=CC=C2)O,"InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3",SPCIYGNTAMCTRO-UHFFFAOYSA-N,C12H16N2O,204.1263,DTXSID20728951,DTXSID20728951,Compound_5783,Spectra_5783
5784,114562593,CAS_RN: 114562-59-3,N-Hydroxy MDA,CC(CC1=CC2=C(C=C1)OCO2)NO,"InChI=1S/C10H13NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7,11-12H,4,6H2,1H3",FNDCTJYFKOQGTL-UHFFFAOYSA-N,C10H13NO3,195.0895,DTXSID20441597,DTXSID20441597,Compound_5784,Spectra_5784
5785,152624038,CAS_RN: 152624-03-8,5-APDB,CC(CC1=CC2=C(C=C1)OCC2)N,"InChI=1S/C11H15NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-3,7-8H,4-6,12H2,1H3",PZTJXZKNTPCPJL-UHFFFAOYSA-N,C11H15NO,177.1154,-,-,Compound_5785,Spectra_5785
5786,520525,CAS_RN: 520-52-5,Psilocybin,CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O,"InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)",QVDSEJDULKLHCG-UHFFFAOYSA-N,C12H17N2O4P,284.0926,-,-,Compound_5786,Spectra_5786
5787,NULL,CAS_RN: NULL,4-Bromomethcathinone,CC(C(=O)C1=CC=C(C=C1)Br)NC,"InChI=1S/C10H12BrNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3",OOJXMFNDUXHDOV-UHFFFAOYSA-N,C10H12BrNO,241.0102,-,-,Compound_5787,Spectra_5787
5788,2235907,CAS_RN: 2235-90-7,α-Ethyltryptamine,CCC(CC1=CNC2=CC=CC=C21)N,"InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3",ZXUMUPVQYAFTLF-UHFFFAOYSA-N,C12H16N2,188.1313,DTXSID50655741,DTXSID50655741,Compound_5788,Spectra_5788
5789,77472709,CAS_RN: 77472-70-9,Phenylpiracetam,C1C(CN(C1=O)CC(=O)N)C2=CC=CC=C2,"InChI=1S/C12H14N2O2/c13-11(15)8-14-7-10(6-12(14)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15)",LYONXVJRBWWGQO-UHFFFAOYSA-N,C12H14N2O2,218.1055,-,-,Compound_5789,Spectra_5789
5790,NULL,CAS_RN: NULL,Pipradrol,C1CCNC(C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O,"InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2",XSWHNYGMWWVAIE-UHFFFAOYSA-N,C18H21NO,267.1623,-,-,Compound_5790,Spectra_5790
5791,NULL,CAS_RN: NULL,AM1235,C(CCF)CCn1cc(c2ccc(cc12)N(=O)=O)C(=O)c1cccc2ccccc12,"InChI=1S/C24H21FN2O3/c25-13-4-1-5-14-26-16-22(20-12-11-18(27(29)30)15-23(20)26)24(28)21-10-6-8-17-7-2-3-9-19(17)21/h2-3,6-12,15-16H,1,4-5,13-14H2",LNGVQORPSNNMSZ-UHFFFAOYSA-N,C24H21FN2O3,404.1536,-,-,Compound_5791,Spectra_5791
5792,157877797,CAS_RN: 157877-79-7,Clencyclohexerol,C1CC(CCC1NCC(C2=CC(=C(C(=C2)Cl)N)Cl)O)O,"InChI=1S/C14H20Cl2N2O2/c15-11-5-8(6-12(16)14(11)17)13(20)7-18-9-1-3-10(19)4-2-9/h5-6,9-10,13,18-20H,1-4,7,17H2",DKFLKXDTRUWFDL-UHFFFAOYSA-N,C14H20Cl2N2O2,318.0902,-,-,Compound_5792,Spectra_5792
5793,NULL,CAS_RN: NULL,25N-NBOMe,COc1ccccc1CNCCc1cc(c(cc1OC)N(=O)=O)OC,"InChI=1S/C18H22N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3",TXCKTIBHURMASQ-UHFFFAOYSA-N,C18H22N2O5,346.1529,-,-,Compound_5793,Spectra_5793
5794,NULL,CAS_RN: NULL,UWA-101,CNC(CC1=CC2=C(C=C1)OCO2)C3CC3,"InChI=1S/C13H17NO2/c1-14-11(10-3-4-10)6-9-2-5-12-13(7-9)16-8-15-12/h2,5,7,10-11,14H,3-4,6,8H2,1H3",DNROCNZQNQSVOG-UHFFFAOYSA-N,C13H17NO2,219.1259,-,-,Compound_5794,Spectra_5794
5795,NULL,CAS_RN: NULL,4-Methoxy PV8,CCCCCC(C(=O)C1=CC=C(C=C1)OC)N2CCCC2,"InChI=1S/C18H27NO2/c1-3-4-5-8-17(19-13-6-7-14-19)18(20)15-9-11-16(21-2)12-10-15/h9-12,17H,3-8,13-14H2,1-2H3",HYDJQOYJALXHLU-UHFFFAOYSA-N,C18H27NO2,289.2042,DTXSID60157741,DTXSID60157741,Compound_5795,Spectra_5795
5796,NULL,CAS_RN: NULL,5-Methoxy methylone,COC1=CC(C(C(NC)C)=O)=CC2=C1OCO2.Cl ,"1S/C12H15NO4.ClH/c1-7(13-2)11(14)8-4-9(15-3)12-10(5-8)16-6-17-12;/h4-5,7,13H,6H2,1-3H3;1H",GNJPVPAVBRRRPU-UHFFFAOYSA-N,C12H15NO4.ClH,273.0768,DTXSID70334107,DTXSID70334107,Compound_5796,Spectra_5796
5797,83002044,CAS_RN: 83002-04-4,"(-)-CP 55,940",CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CCC2CCCO)O)O,"InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1",YNZFFALZMRAPHQ-SYYKKAFVSA-N,C24H40O3,376.2977,-,-,Compound_5797,Spectra_5797
5798,NULL,CAS_RN: NULL,MMB018,O=C(N[C@H](C(OC)=O)C(C)C)C1=CN(CCCCC)C2=C1C=CC=C2,"InChI=1S/C20H28N2O3/c1-5-6-9-12-22-13-16(15-10-7-8-11-17(15)22)19(23)21-18(14(2)3)20(24)25-4/h7-8,10-11,13-14,18H,5-6,9,12H2,1-4H3,(H,21,23)/t18-/m0/s1",XOVHYVWQBVNONJ-SFHVURJKSA-N,C20H28N2O3,344.2100,-,-,Compound_5798,Spectra_5798
5799,33887024,CAS_RN: 33887-02-4,Clonazolam,Cc1nnc2CN=C(c3ccccc3Cl)c3cc(ccc3n12)N(=O)=O,"InChI=1S/C17H12ClN5O2/c1-10-20-21-16-9-19-17(12-4-2-3-5-14(12)18)13-8-11(23(24)25)6-7-15(13)22(10)16/h2-8H,9H2,1H3",XJRGLCAWBRZUFC-UHFFFAOYSA-N,C17H12ClN5O2,353.0680,-,-,Compound_5799,Spectra_5799
5800,NULL,CAS_RN: NULL,"3,4-Methylenedioxy PV8",O=C(C(CCCCC)N1CCCC1)C2=CC(OCO3)=C3C=C2.Cl ,"1S/C18H25NO3.ClH/c1-2-3-4-7-15(19-10-5-6-11-19)18(20)14-8-9-16-17(12-14)22-13-21-16;/h8-9,12,15H,2-7,10-11,13H2,1H3;1H",YCPDCJHJHGDHPO-UHFFFAOYSA-N,C18H25NO3.ClH,339.1601,-,-,Compound_5800,Spectra_5800
5801,NULL,CAS_RN: NULL,AB-CHMICA,O=C(N[C@H](C(N)=O)C(C)C)C1=CN(CC2CCCCC2)C3=C1C=CC=C3 ,"1S/C21H29N3O2/c1-14(2)19(20(22)25)23-21(26)17-13-24(12-15-8-4-3-5-9-15)18-11-7-6-10-16(17)18/h6-7,10-11,13-15,19H,3-5,8-9,12H2,1-2H3,(H2,22,25)(H,23,26)/t19-/m0/s1",BLLKAWANSRRHLA-IBGZPJMESA-N,C21H29N3O2,355.2260,-,-,Compound_5801,Spectra_5801
5802,NULL,CAS_RN: NULL,EG2201,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CC4=C(C=C3)N(C5=CC=CC=C54)CCCCCF,"InChI=1S/C28H24FNO/c29-17-6-1-7-18-30-26-14-5-4-12-23(26)25-19-21(15-16-27(25)30)28(31)24-13-8-10-20-9-2-3-11-22(20)24/h2-5,8-16,19H,1,6-7,17-18H2",LYDDINAZVHIBGP-UHFFFAOYSA-N,C28H24FNO,409.1842,DTXSID7042695,DTXSID7042695,Compound_5802,Spectra_5802
5803,NULL,CAS_RN: NULL,"3,4-Dimethoxy-α-pyrrolidinohexanophenone",O=C(C(CCCC)N1CCCC1)C2=CC(OC)=C(OC)C=C2.Cl,"1S/C18H27NO3.ClH/c1-4-5-8-15(19-11-6-7-12-19)18(20)14-9-10-16(21-2)17(13-14)22-3;/h9-10,13,15H,4-8,11-12H2,1-3H3;1H",WCKPTUKHGWBXPW-UHFFFAOYSA-N,C18H27NO3.ClH,341.1758,DTXSID90431622,DTXSID90431622,Compound_5803,Spectra_5803
5804,NULL,CAS_RN: NULL,Methoxmetamine,CNC1(CCCCC1=O)C2=CC(=CC=C2)OC,"InChI=1S/C14H19NO2/c1-15-14(9-4-3-8-13(14)16)11-6-5-7-12(10-11)17-2/h5-7,10,15H,3-4,8-9H2,1-2H3",ZGQWDAOLJNAADS-UHFFFAOYSA-N,C14H19NO2,233.1416,-,-,Compound_5804,Spectra_5804
5805,NULL,CAS_RN: NULL,25T7-NBOMe,COC1=CC(CCNCC2=C(OC)C=CC=C2)=C(OC)C=C1SCCC.Cl ,"InChI=1S/C21H29NO3S.ClH/c1-5-12-26-21-14-19(24-3)16(13-20(21)25-4)10-11-22-15-17-8-6-7-9-18(17)23-2;/h6-9,13-14,22H,5,10-12,15H2,1-4H3;1H",DGIBHQDTSDCBTC-UHFFFAOYSA-N,C21H29NO3S.ClH,411.1635,DTXSID50433001,DTXSID50433001,Compound_5805,Spectra_5805
5806,NULL,CAS_RN: NULL,3-Methyl-α-pyrrolidinobutiophenone,CCC(C(=O)C1=CC(=CC=C1)C)N2CCCC2,"InChI=1S/C15H21NO/c1-3-14(16-9-4-5-10-16)15(17)13-8-6-7-12(2)11-13/h6-8,11,14H,3-5,9-10H2,1-2H3",GHUHXBRSGNJMFC-UHFFFAOYSA-N,C15H21NO,231.1623,-,-,Compound_5806,Spectra_5806
5807,2854322,CAS_RN: 2854-32-2,IMMA,CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N4CCOCC4,"InChI=1S/C23H23ClN2O4/c1-15-19(14-22(27)25-9-11-30-12-10-25)20-13-18(29-2)7-8-21(20)26(15)23(28)16-3-5-17(24)6-4-16/h3-8,13H,9-12,14H2,1-2H3",BJSDNVVWJYDOLK-UHFFFAOYSA-N,C23H23ClN2O4,426.1346,DTXSID60874103,DTXSID60874103,Compound_5807,Spectra_5807
5808,NULL,CAS_RN: NULL,25B-NBOH,BrC1=CC(OC)=C(CCNCC2=C(O)C=CC=C2)C=C1OC.Cl ,"InChI=1S/C17H20BrNO3.ClH/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20;/h3-6,9-10,19-20H,7-8,11H2,1-2H3;1H",POIOFOVTMBOTDN-UHFFFAOYSA-N,C17H20BrNO3.ClH,401.0393,-,-,Compound_5808,Spectra_5808
5809,1185282034,CAS_RN: 1185282-03-4,APP-FUBINACA,C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C2=NN(C3=CC=CC=C32)CC4=CC=C(C=C4)F,"InChI=1S/C24H21FN4O2/c25-18-12-10-17(11-13-18)15-29-21-9-5-4-8-19(21)22(28-29)24(31)27-20(23(26)30)14-16-6-2-1-3-7-16/h1-13,20H,14-15H2,(H2,26,30)(H,27,31)/t20-/m0/s1",TZXBEYFALIFOAG-FQEVSTJZSA-N,C24H21FN4O2,416.1649,-,-,Compound_5809,Spectra_5809
5810,NULL,CAS_RN: NULL,MEAI,COC1=CC2=C(CC(C2)N)C=C1,"InChI=1S/C10H13NO/c1-12-10-3-2-7-4-9(11)5-8(7)6-10/h2-3,6,9H,4-5,11H2,1H3",HLXHCNWEVQNNKA-UHFFFAOYSA-N,C10H13NO,163.0997,-,-,Compound_5810,Spectra_5810
5811,1350768283,CAS_RN: 1350768-28-3,3-Fluorophenmetrazine,CC1C(OCCN1)C2=CC(=CC=C2)F,"InChI=1S/C11H14FNO/c1-8-11(14-6-5-13-8)9-3-2-4-10(12)7-9/h2-4,7-8,11,13H,5-6H2,1H3",VHYVKJAQSJCYCK-UHFFFAOYSA-N,C11H14FNO,195.1059,-,-,Compound_5811,Spectra_5811
5812,NULL,CAS_RN: NULL,6-Methoxy methylone,O=C(C(NC)C)C1=CC(OCO2)=C2C=C1OC.Cl ,"1S/C12H15NO4.ClH/c1-7(13-2)12(14)8-4-10-11(17-6-16-10)5-9(8)15-3;/h4-5,7,13H,6H2,1-3H3;1H",FZYKPBZRAQZNSO-UHFFFAOYSA-N,C12H15NO4.ClH,273.0768,-,-,Compound_5812,Spectra_5812
5813,NULL,CAS_RN: NULL,MMB-CHMICA,CC(C)C(C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CC3CCCCC3,"InChI=1S/C22H30N2O3/c1-15(2)20(22(26)27-3)23-21(25)18-14-24(13-16-9-5-4-6-10-16)19-12-8-7-11-17(18)19/h7-8,11-12,14-16,20H,4-6,9-10,13H2,1-3H3,(H,23,25)",ROWZIXRLVUOMCJ-FQEVSTJZSA-N,C22H30N2O3,370.2256,DTXSID80154318,DTXSID80154318,Compound_5813,Spectra_5813
5814,123643265,CAS_RN: 123643-26-5,ALEPH-4,CC(C)SC1=C(C=C(C(=C1)OC)CC(C)N)OC,"InChI=1S/C14H23NO2S/c1-9(2)18-14-8-12(16-4)11(6-10(3)15)7-13(14)17-5/h7-10H,6,15H2,1-5H3",BCWCXWKCQMBFBQ-UHFFFAOYSA-N,C14H23NO2S,269.1449,-,-,Compound_5814,Spectra_5814
5815,582229,CAS_RN: 582-22-9,BMPEA,CC(CN)C1=CC=CC=C1,"InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",AXORVIZLPOGIRG-UHFFFAOYSA-N,C9H13N,135.1048,DTXSID1059280,DTXSID1059280,Compound_5815,Spectra_5815
5816,185562009,CAS_RN: 185562-00-9,ALEPH-2,CCSC1=C(C=C(C(=C1)OC)CC(C)N)OC,"InChI=1S/C13H21NO2S/c1-5-17-13-8-11(15-3)10(6-9(2)14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3",MCYCODJKXUJSAT-UHFFFAOYSA-N,C13H21NO2S,255.1293,-,-,Compound_5816,Spectra_5816
5817,NULL,CAS_RN: NULL,5-Fluoro AEB,O=C(N[C@H](C(OCC)=O)C(C)C)C1=NN(CCCCCF)C2=CC=CC=C21 ,"1S/C20H28FN3O3/c1-4-27-20(26)17(14(2)3)22-19(25)18-15-10-6-7-11-16(15)24(23-18)13-9-5-8-12-21/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,22,25)/t17-/m0/s1",YWSYUMWEKPNAHT-KRWDZBQOSA-N,C20H28FN3O3,377.2115,DTXSID00209652,DTXSID00209652,Compound_5817,Spectra_5817
5818,96096525,CAS_RN: 96096-52-5,MiPT,CC(C)N(C)CCC1=CNC2=CC=CC=C21,"InChI=1S/C14H20N2/c1-11(2)16(3)9-8-12-10-15-14-7-5-4-6-13(12)14/h4-7,10-11,15H,8-9H2,1-3H3",KTQJVAJLJZIKKD-UHFFFAOYSA-N,C14H20N2,216.1626,DTXSID30187156,DTXSID30187156,Compound_5818,Spectra_5818
5819,69496759,CAS_RN: 69496-75-9,5-Methoxy DPT,CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)OC,"InChI=1S/C17H26N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h6-7,12-13,18H,4-5,8-11H2,1-3H3",PNHPVNBKLQWBKH-UHFFFAOYSA-N,C17H26N2O,274.2045,-,-,Compound_5819,Spectra_5819
5820,63779908,CAS_RN: 63779-90-8,DOAM,CCCCCC1=CC(=C(C=C1OC)CC(C)N)OC,"InChI=1S/C16H27NO2/c1-5-6-7-8-13-10-16(19-4)14(9-12(2)17)11-15(13)18-3/h10-12H,5-9,17H2,1-4H3",VLJORLCVOAUUKM-UHFFFAOYSA-N,C16H27NO2,265.2042,DTXSID00235557,DTXSID00235557,Compound_5820,Spectra_5820
5821,1185887142,CAS_RN: 1185887-14-2,APP-CHMINACA,C1CCC(CC1)CN2C3=CC=CC=C3C(=N2)C(=O)NC(CC4=CC=CC=C4)C(=O)N,"InChI=1S/C24H28N4O2/c25-23(29)20(15-17-9-3-1-4-10-17)26-24(30)22-19-13-7-8-14-21(19)28(27-22)16-18-11-5-2-6-12-18/h1,3-4,7-10,13-14,18,20H,2,5-6,11-12,15-16H2,(H2,25,29)(H,26,30)/t20-/m0/s1",DMHWDSGURMXMGE-FQEVSTJZSA-N,C24H28N4O2,404.2212,DTXSID5048899,DTXSID5048899,Compound_5821,Spectra_5821
5822,850032665,CAS_RN: 850032-66-5,5-Methoxy EiPT,CCN(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C,"InChI=1S/C16H24N2O/c1-5-18(12(2)3)9-8-13-11-17-16-7-6-14(19-4)10-15(13)16/h6-7,10-12,17H,5,8-9H2,1-4H3",VVEQXDHSGNBFLZ-UHFFFAOYSA-N,C16H24N2O,260.1889,-,-,Compound_5822,Spectra_5822
5823,NULL,CAS_RN: NULL,4-Fluoro PV8 piperidine analog,O=C(C(CCCCC)N1CCCCC1)C2=CC=C(F)C=C2.Cl ,"1S/C18H26FNO.ClH/c1-2-3-5-8-17(20-13-6-4-7-14-20)18(21)15-9-11-16(19)12-10-15;/h9-12,17H,2-8,13-14H2,1H3;1H",CEUCCTWKHIAZFB-UHFFFAOYSA-N,C18H26FNO.ClH,327.1765,-,-,Compound_5823,Spectra_5823
5824,1218402,CAS_RN: 1218-40-2,5-Methoxy DET,CCN(CC)CCC1=CNC2=C1C=C(C=C2)OC,"InChI=1S/C15H22N2O/c1-4-17(5-2)9-8-12-11-16-15-7-6-13(18-3)10-14(12)15/h6-7,10-11,16H,4-5,8-9H2,1-3H3",KGDVJQQWCDDEPP-UHFFFAOYSA-N,C15H22N2O,246.1732,DTXSID0048898,DTXSID0048898,Compound_5824,Spectra_5824
5825,NULL,CAS_RN: NULL,A-796260 Degradant,O=C(CC(C)(C)C(C)=C)C1=CN(CCN2CCOCC2)C3=C1C=CC=C3,"InChI=1S/C22H30N2O2/c1-17(2)22(3,4)15-21(25)19-16-24(20-8-6-5-7-18(19)20)10-9-23-11-13-26-14-12-23/h5-8,16H,1,9-15H2,2-4H3",LORODOQLOVWDSW-UHFFFAOYSA-N,C22H30N2O2,354.2307,-,-,Compound_5825,Spectra_5825
5826,NULL,CAS_RN: NULL,3-Chloromethcathinone,CC(C(=O)C1=CC(=CC=C1)Cl)NC,"InChI=1S/C10H12ClNO/c1-7(12-2)10(13)8-4-3-5-9(11)6-8/h3-7,12H,1-2H3",VOEFELLSAAJCHJ-UHFFFAOYSA-N,C10H12ClNO,197.0607,DTXSID1046764,DTXSID1046764,Compound_5826,Spectra_5826
5827,NULL,CAS_RN: NULL,FDU-NNEI,O=C(C1=CN(CC2=CC=C(F)C=C2)C3=C1C=CC=C3)NC4=C(C=CC=C5)C5=CC=C4,"1S/C26H19FN2O/c27-20-14-12-18(13-15-20)16-29-17-23(22-9-3-4-11-25(22)29)26(30)28-24-10-5-7-19-6-1-2-8-21(19)24/h1-15,17H,16H2,(H,28,30)",XYSIFMHZXZATQO-UHFFFAOYSA-N,C26H19FN2O,394.1481,-,-,Compound_5827,Spectra_5827
5828,522178,CAS_RN: 522-17-8,(-)-Deguelin,CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)C,"InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1",ORDAZKGHSNRHTD-UXHICEINSA-N,C23H22O6,394.1416,-,-,Compound_5828,Spectra_5828
5829,221054791,CAS_RN: 221054-79-1,(R)-Equol,C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O,"InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m0/s1",ADFCQWZHKCXPAJ-LBPRGKRZSA-N,C15H14O3,242.0943,-,-,Compound_5829,Spectra_5829
5830,99183,CAS_RN: 99-18-3,(R)-Prunasin,C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O,"InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1",ZKSZEJFBGODIJW-MXNNCRBYSA-N,C14H17NO6,295.1056,-,-,Compound_5830,Spectra_5830
5831,5273869,CAS_RN: 5273-86-9,β-Asarone,CC=CC1=CC(=C(C=C1OC)OC)OC,"InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-",RKFAZBXYICVSKP-WAYWQWQTSA-N,C12H16O3,208.1099,-,-,Compound_5831,Spectra_5831
5832,531953,CAS_RN: 531-95-3,(S)-Equol,C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O,"InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1",ADFCQWZHKCXPAJ-GFCCVEGCSA-N,C15H14O3,242.0943,-,-,Compound_5832,Spectra_5832
5833,471056,CAS_RN: 471-05-6,Zerumbone,CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C,"InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7-",GIHNTRQPEMKFKO-RTTFEGKLSA-N,C15H22O,218.1671,-,-,Compound_5833,Spectra_5833
5834,42895589,CAS_RN: 42895-58-9,"14-Deoxy-11,12-didehydro andrographolide",CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O,"InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1",XMJAJFVLHDIEHF-CRBRZBHVSA-N,C20H28O4,332.1988,-,-,Compound_5834,Spectra_5834
5835,6754581,CAS_RN: 6754-58-1,Xanthohumol,CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C,"InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+",ORXQGKIUCDPEAJ-YRNVUSSQSA-N,C21H22O5,354.1467,-,-,Compound_5835,Spectra_5835
5836,67416619,CAS_RN: 67416-61-9,3-Acetyl-11-keto-β-boswellic acid,CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C,"InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23?,24-,25?,26?,28-,29+,30-,31-,32-/m1/s1",HMMGKOVEOFBCAU-XUEZKKGGSA-N,C32H48O5,512.3502,-,-,Compound_5836,Spectra_5836
5837,632859,CAS_RN: 632-85-9,Wogonin,COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O,"InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3",XLTFNNCXVBYBSX-UHFFFAOYSA-N,C16H12O5,284.0685,-,-,Compound_5837,Spectra_5837
5838,54232585,CAS_RN: 54232-58-5,"9-Oxo-10(E),12(E)-octadecadienoic acid",CCCCCC=CC=CC(=O)CCCCCCCC(=O)O,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+",LUZSWWYKKLTDHU-SIGMCMEVSA-N,C18H30O3,294.2195,-,-,Compound_5838,Spectra_5838
5839,32911629,CAS_RN: 32911-62-9,Withanolide A,CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C,"InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1",DXWHOKCXBGLTMQ-SFQAJKIESA-N,C28H38O6,470.2668,-,-,Compound_5839,Spectra_5839
5840,481721,CAS_RN: 481-72-1,Aloe-emodin,C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)CO)O,"InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2",YDQWDHRMZQUTBA-UHFFFAOYSA-N,C15H10O5,270.0528,-,-,Compound_5840,Spectra_5840
5841,60708,CAS_RN: 60-70-8,Veratramine,CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O,"InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1",MALFODICFSIXPO-KFKQDBFTSA-N,C27H39NO2,409.2981,-,-,Compound_5841,Spectra_5841
5842,486646,CAS_RN: 486-64-6,Vasicinone,C1CN2C(=NC3=CC=CC=C3C2=O)C1O,"InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1",SDIVYZXRQHWCKF-VIFPVBQESA-N,C11H10N2O2,202.0742,-,-,Compound_5842,Spectra_5842
5843,1402820,CAS_RN: 1402-82-0,Amphomycin,O=C([C@@H]1N(CCCC1)C([C@@](NC([C@@H](NC(C/C=C\CCCCCC(CC)C)=O)CC(O)=O)=O)([C@H](NC([C@@H]2CCCN2C([C@@H](NC([C@@]([H])([C@H](N)C)N3)=O)C(C)C)=O)=O)C)[H])=O)N[C@@]([C@@H](C(O)=O)C)(C(N[C@H](C(NCC(N[C@@H](CC(O)=O)C(NCC3=O)=O)=O)=O)CC(O)=O)=O)[H] ,"InChI=1S/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)69-48-33(7)62-52(84)38-20-17-23-71(38)56(88)45(29(2)3)67-55(87)47(32(6)59)66-41(74)28-61-49(81)34(24-42(75)76)64-40(73)27-60-50(82)35(25-43(77)78)65-54(86)46(31(5)58(90)91)68-53(85)37-19-15-16-22-70(37)57(48)89/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,85)(H,69,83)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/b14-12-/t30?,31-,32+,33+,34-,35-,36-,37+,38-,45-,46-,47+,48-/m0/s1",WAFOSUDOWLQGBG-NUZIGYSUSA-N,C58H91N13O20,1289.6503,-,-,Compound_5843,Spectra_5843
5844,37248478,CAS_RN: 37248-47-8,Validamycin A,C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)CO,"InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1",JARYYMUOCXVXNK-CSLFJTBJSA-N,C20H35NO13,497.2108,-,-,Compound_5844,Spectra_5844
5845,38748322,CAS_RN: 38748-32-2,Triptolide,CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C,"InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1",DFBIRQPKNDILPW-CIVMWXNOSA-N,C20H24O6,360.1573,-,-,Compound_5845,Spectra_5845
5846,20601858,CAS_RN: 20601-85-8,Tetrahydromagnolol,CCCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CCC)O,"InChI=1S/C18H22O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h7-12,19-20H,3-6H2,1-2H3",OYAQUBKYAKSHOA-UHFFFAOYSA-N,C18H22O2,270.1620,-,-,Compound_5846,Spectra_5846
5847,498022,CAS_RN: 498-02-2,Apocynin,CC(=O)C1=CC(=C(C=C1)O)OC,"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",DFYRUELUNQRZTB-UHFFFAOYSA-N,C9H10O3,166.0630,-,-,Compound_5847,Spectra_5847
5848,568729,CAS_RN: 568-72-9,Tanshinone IIA,CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C,"InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3",HYXITZLLTYIPOF-UHFFFAOYSA-N,C19H18O3,294.1256,DTXSID80478566,DTXSID80478566,Compound_5848,Spectra_5848
5849,481538,CAS_RN: 481-53-8,Tangeritin,COC1=CC=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC,"InChI=1S/C20H20O7/c1-22-12-8-6-7-11(9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3",VGGCDYAXGPXIHL-UHFFFAOYSA-N,C20H20O7,372.1209,-,-,Compound_5849,Spectra_5849
5850,NULL,CAS_RN: NULL,Arecoline,CN1CCC=C(C1)C(=O)OC,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",HJJPJSXJAXAIPN-UHFFFAOYSA-N,C8H13NO2,155.0946,-,-,Compound_5850,Spectra_5850
5851,16830152,CAS_RN: 16830-15-2,Asiaticoside,CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1",WYQVAPGDARQUBT-FGWHUCSPSA-N,C48H78O19,958.5137,-,-,Compound_5851,Spectra_5851
5852,NULL,CAS_RN: NULL,Sinomenine,CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC,"InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1",INYYVPJSBIVGPH-QHRIQVFBSA-N,C19H23NO4,329.1627,-,-,Compound_5852,Spectra_5852
5853,58944733,CAS_RN: 58944-73-3,Sinefungin,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O,"InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1",LMXOHSDXUQEUSF-YECHIGJVSA-N,C15H23N7O5,381.1761,-,-,Compound_5853,Spectra_5853
5854,472617,CAS_RN: 472-61-7,Astaxanthin,CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C,"InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1",MQZIGYBFDRPAKN-UWFIBFSHSA-N,C40H52O4,596.3866,-,-,Compound_5854,Spectra_5854
5855,NULL,CAS_RN: NULL,SB-FI-26,O=C([C@H]1[C@H](C2=CC=CC=C2)[C@H](C(O)=O)[C@H]1C3=CC=CC=C3)OC4=C(C=CC=C5)C5=CC=C4 ,"InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)/t23-,24-,25-,26-/m1/s1",NVOKBONTLOAJKA-VEYUFSJPSA-N,C28H22O4,422.1518,-,-,Compound_5855,Spectra_5855
5856,121521902,CAS_RN: 121521-90-2,Salvianolic acid B,C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1",SNKFFCBZYFGCQN-VWUOOIFGSA-N,C36H30O16,718.1534,-,-,Compound_5856,Spectra_5856
5857,96574015,CAS_RN: 96574-01-5,Salvianolic acid A,C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)C=CC3=CC(=C(C=C3)O)O)O)O,"InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1",YMGFTDKNIWPMGF-UCPJVGPRSA-N,C26H22O10,494.1213,DTXSID70219723,DTXSID70219723,Compound_5857,Spectra_5857
5858,51093551,CAS_RN: 51093-55-1,Roseoflavin,CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O,"InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/t12-,13+,15-/m0/s1",IGQLDUYTWDABFK-GUTXKFCHSA-N,C18H23N5O6,405.1648,DTXSID50482958,DTXSID50482958,Compound_5858,Spectra_5858
5859,161582112,CAS_RN: 161582-11-2,Ro 48-8071,CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C,"InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3",CMYCCJYVZIMDFU-UHFFFAOYSA-N,C23H27BrFNO2,447.1209,-,-,Compound_5859,Spectra_5859
5860,58523301,CAS_RN: 58523-30-1,Pseurotin A,CCC=CC(C(C1=C(C(=O)C2(O1)C(C(NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)O)O,"InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/b11-5-/t14-,15-,19+,21+,22+/m0/s1",SLYDIPAXCVVRNY-UOWMTANKSA-N,C22H25NO8,431.1580,DTXSID70704548,DTXSID70704548,Compound_5860,Spectra_5860
5861,6754207,CAS_RN: 6754-20-7,Polygodial,CC1(CCCC2(C1CC=C(C2C=O)C=O)C)C,"InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1",AZJUJOFIHHNCSV-KCQAQPDRSA-N,C15H22O2,234.1620,-,-,Compound_5861,Spectra_5861
5862,137071320,CAS_RN: 137071-32-0,Pimecrolimus,CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18-,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1",KASDHRXLYQOAKZ-OLHLVPFQSA-N,C43H68ClNO11,809.4481,DTXSID30329130,DTXSID30329130,Compound_5862,Spectra_5862
5863,469830,CAS_RN: 469-83-0,Cafestol,CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3,"InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1",DNJVYWXIDISQRD-HWUKTEKMSA-N,C20H28O3,316.2038,-,-,Compound_5863,Spectra_5863
5864,34157830,CAS_RN: 34157-83-0,Celastrol,CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O,"InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1",KQJSQWZMSAGSHN-JJWQIEBTSA-N,C29H38O4,450.2770,-,-,Compound_5864,Spectra_5864
5865,61434671,CAS_RN: 61434-67-1,cis-Resveratrol,C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O,"InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-",LUKBXSAWLPMMSZ-UPHRSURJSA-N,C14H12O3,228.0786,-,-,Compound_5865,Spectra_5865
5866,73030,CAS_RN: 73-03-0,Cordycepin,C1C(OC(C1O)N2C=NC3=C2N=CN=C3N)CO,"InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1",OFEZSBMBBKLLBJ-BAJZRUMYSA-N,C10H13N5O3,251.1018,DTXSID10200231,DTXSID10200231,Compound_5866,Spectra_5866
5867,479130,CAS_RN: 479-13-0,Coumestrol,C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O,"InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H",ZZIALNLLNHEQPJ-UHFFFAOYSA-N,C15H8O5,268.0372,-,-,Compound_5867,Spectra_5867
5868,321661625,CAS_RN: 321661-62-5,Cytosporone B,CCCCCCCC(=O)C1=C(C=C(C=C1CC(=O)OCC)O)O,"InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3",UVVWQQKSNZLUQA-UHFFFAOYSA-N,C18H26O5,322.1780,-,-,Compound_5868,Spectra_5868
5869,83602395,CAS_RN: 83602-39-5,Cyclosporin H,CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50-,51+,52-/m1/s1",PMATZTZNYRCHOR-JLPRAAIDSA-N,C62H111N11O12,1201.8414,-,-,Compound_5869,Spectra_5869
5870,552669,CAS_RN: 552-66-9,Daidzin,C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O,"InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1",KYQZWONCHDNPDP-QNDFHXLGSA-N,C21H20O9,416.1107,DTXSID0022309,DTXSID0022309,Compound_5870,Spectra_5870
5871,NULL,CAS_RN: NULL,Daunorubicin,CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O,"InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1",STQGQHZAVUOBTE-VGBVRHCVSA-N,C27H29NO10,527.1791,-,-,Compound_5871,Spectra_5871
5872,13739021,CAS_RN: 13739-02-1,Diacerein,CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)OC(=O)C,"InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)",TYNLGDBUJLVSMA-UHFFFAOYSA-N,C19H12O8,368.0532,-,-,Compound_5872,Spectra_5872
5873,50500,CAS_RN: 50-50-0,Estradiol benzoate,CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5,"InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1",UYIFTLBWAOGQBI-BZDYCCQFSA-N,C25H28O3,376.2038,-,-,Compound_5873,Spectra_5873
5874,41743446,CAS_RN: 41743-44-6,Ferutinin,CC1=CCC2(CCC(C2C(C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C,"InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1",CYSHNJQMYORNJI-YUVXSKOASA-N,C22H30O4,358.2144,-,-,Compound_5874,Spectra_5874
5875,54276174,CAS_RN: 54276-17-4,Fluprostenol,C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O,"InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1",WWSWYXNVCBLWNZ-QIZQQNKQSA-N,C23H29F3O6,458.1916,DTXSID70212557,DTXSID70212557,Compound_5875,Spectra_5875
5876,2752650,CAS_RN: 2752-65-0,Gambogic acid,CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1",GEZHEQNLKAOMCA-RRZNCOCZSA-N,C38H44O8,628.3036,-,-,Compound_5876,Spectra_5876
5877,52705938,CAS_RN: 52705-93-8,Ginsenoside Rd,CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C,"InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1",RLDVZILFNVRJTL-IWFVLDDISA-N,C48H82O18,946.5501,DTXSID70461487,DTXSID70461487,Compound_5877,Spectra_5877
5878,543180,CAS_RN: 543-18-0,Guanidinoethyl sulfonate,C(CS(=O)(=O)O)N=C(N)N,"InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)",JKLRIMRKZBSSED-UHFFFAOYSA-N,C3H9N3O3S,167.0365,DTXSID2030695,DTXSID2030695,Compound_5878,Spectra_5878
5879,473983,CAS_RN: 473-98-3,Betulin,CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO,"InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1",FVWJYYTZTCVBKE-ROUWMTJPSA-N,C30H50O2,442.3811,-,-,Compound_5879,Spectra_5879
5880,872726448,CAS_RN: 872726-44-8,GW 610,COC1=C(C=C(C=C1)C2=NC3=C(S2)C=CC(=C3)F)OC,"InChI=1S/C15H12FNO2S/c1-18-12-5-3-9(7-13(12)19-2)15-17-11-8-10(16)4-6-14(11)20-15/h3-8H,1-2H3",ZRLSVQBGBBYEAZ-UHFFFAOYSA-N,C15H12FNO2S,289.0573,-,-,Compound_5880,Spectra_5880
5881,33676005,CAS_RN: 33676-00-5,Hypophyllanthin,COCC1CC2=CC(=C3C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OCO3)OC,"InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m1/s1",LBJCUHLNHSKZBW-LZJOCLMNSA-N,C24H30O7,430.1992,-,-,Compound_5881,Spectra_5881
5882,505442,CAS_RN: 505-44-2,Iberin,CS(=O)CCCN=C=S,"InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3",LELAOEBVZLPXAZ-UHFFFAOYSA-N,C5H9NOS2,163.0126,DTXSID4058073,DTXSID4058073,Compound_5882,Spectra_5882
5883,NULL,CAS_RN: NULL,Idarubicin,CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O,"InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1",XDXDZDZNSLXDNA-TZNDIEGXSA-N,C26H27NO9,497.1686,DTXSID5041144,DTXSID5041144,Compound_5883,Spectra_5883
5884,27215141,CAS_RN: 27215-14-1,Neoandrographolide,CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O,"InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1",YGCYRQKJYWQXHG-RDNQFMDVSA-N,C26H40O8,480.2723,DTXSID30415784,DTXSID30415784,Compound_5884,Spectra_5884
5885,479414,CAS_RN: 479-41-4,Indirubin,C1=CC=C2C(=C1)C(=C3C(=O)C4=CC=CC=C4N3)C(=O)N2,"InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-",CRDNMYFJWFXOCH-YPKPFQOOSA-N,C16H10N2O2,262.0742,DTXSID7060097,DTXSID7060097,Compound_5885,Spectra_5885
5886,23127415,CAS_RN: 23127-41-5,N-Acetyl-S-allyl-L-cysteine,CC(=O)NC(CSCC=C)C(=O)O,"InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1",LKRAEHUDIUJBSF-ZETCQYMHSA-N,C8H13NO3S,203.0616,DTXSID60205352,DTXSID60205352,Compound_5886,Spectra_5886
5887,961295,CAS_RN: 961-29-5,Isoliquiritigenin,C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O,"InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+",DXDRHHKMWQZJHT-FPYGCLRLSA-N,C15H12O4,256.0736,-,-,Compound_5887,Spectra_5887
5888,528438,CAS_RN: 528-43-8,Magnolol,C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",VVOAZFWZEDHOOU-UHFFFAOYSA-N,C18H18O2,266.1307,DTXSID3022617,DTXSID3022617,Compound_5888,Spectra_5888
5889,244616851,CAS_RN: 244616-85-1,Luotonin F,C1=CC=C2C(=C1)C=C(C=N2)C(=O)C3=NC(=O)C4=CC=CC=C4N3,"InChI=1S/C18H11N3O2/c22-16(12-9-11-5-1-3-7-14(11)19-10-12)17-20-15-8-4-2-6-13(15)18(23)21-17/h1-10H,(H,20,21,23)",HSEIGGKZBVNIDH-UHFFFAOYSA-N,C18H11N3O2,301.0851,-,-,Compound_5889,Spectra_5889
5890,58749227,CAS_RN: 58749-22-7,Licochalcone A,CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O,"InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+",KAZSKMJFUPEHHW-DHZHZOJOSA-N,C21H22O4,338.1518,-,-,Compound_5890,Spectra_5890
5891,6894435,CAS_RN: 6894-43-5,Kahweol,CC12C=CC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3,"InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15?,17?,18-,19+,20+/m1/s1",JEKMKNDURXDJAD-JUKDXYPLSA-N,C20H26O3,314.1882,DTXSID10207689,DTXSID10207689,Compound_5891,Spectra_5891
5892,1400742508,CAS_RN: 1400742-50-8,CUMYL-THPINACA,CC(C)(C1=CC=CC=C1)NC(=O)C2=NN(C3=CC=CC=C32)CC4CCOCC4,"InChI=1S/C23H27N3O2/c1-23(2,18-8-4-3-5-9-18)24-22(27)21-19-10-6-7-11-20(19)26(25-21)16-17-12-14-28-15-13-17/h3-11,17H,12-16H2,1-2H3,(H,24,27)",HINCNLQQLQFMRD-UHFFFAOYSA-N,C23H27N3O2,377.2103,-,-,Compound_5892,Spectra_5892
5893,NULL,CAS_RN: NULL,5-Methoxy EPT,CCCN(CC)CCC1=CNC2=C1C=C(C=C2)OC,"InChI=1S/C16H24N2O/c1-4-9-18(5-2)10-8-13-12-17-16-7-6-14(19-3)11-15(13)16/h6-7,11-12,17H,4-5,8-10H2,1-3H3",OQHFIOKNGNJPPF-UHFFFAOYSA-N,C16H24N2O,260.1889,-,-,Compound_5893,Spectra_5893
5894,NULL,CAS_RN: NULL,5-Fluoro ADB-PINACA isomer 2,O=C(N[C@H](C(N)=O)[C@H](CC)C)C1=NN(CCCCCF)C2=C1C=CC=C2,"1S/C19H27FN4O2/c1-3-13(2)16(18(21)25)22-19(26)17-14-9-5-6-10-15(14)24(23-17)12-8-4-7-11-20/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3,(H2,21,25)(H,22,26)/t13-,16-/m0/s1",BGRYUHNKCCAZCH-BBRMVZONSA-N,C19H27FN4O2,362.2118,-,-,Compound_5894,Spectra_5894
5895,NULL,CAS_RN: NULL,5-Fluoro CYPPICA,O=C(NCC1CC1)C2=CN(CCCCCF)C3=C2C=CC=C3 ,"1S/C18H23FN2O/c19-10-4-1-5-11-21-13-16(15-6-2-3-7-17(15)21)18(22)20-12-14-8-9-14/h2-3,6-7,13-14H,1,4-5,8-12H2,(H,20,22)",ZBWTXQPFLUBXFN-UHFFFAOYSA-N,C18H23FN2O,302.1794,-,-,Compound_5895,Spectra_5895
5896,NULL,CAS_RN: NULL,MAB-CHMINACA metabolite M7,O=C(NC(C(O)=O)C(C)(C)C(O)=O)C1=NN(CC2CCCCC2)C3=C1C=CC=C3 ,"1S/C21H27N3O5/c1-21(2,20(28)29)17(19(26)27)22-18(25)16-14-10-6-7-11-15(14)24(23-16)12-13-8-4-3-5-9-13/h6-7,10-11,13,17H,3-5,8-9,12H2,1-2H3,(H,22,25)(H,26,27)(H,28,29)",XOHVSBZMRVJHQW-UHFFFAOYSA-N,C21H27N3O5,401.1951,-,-,Compound_5896,Spectra_5896
5897,NULL,CAS_RN: NULL,(+/-)-threo-Methylnaphthidate,COC(=O)C(C1CCCCN1)C2=CC3=CC=CC=C3C=C2,"InChI=1S/C18H21NO2/c1-21-18(20)17(16-8-4-5-11-19-16)15-10-9-13-6-2-3-7-14(13)12-15/h2-3,6-7,9-10,12,16-17,19H,4-5,8,11H2,1H3/t16-,17-/m1/s1",DNRNSIJBSCBESJ-IAGOWNOFSA-N,C18H21NO2,283.1572,-,-,Compound_5897,Spectra_5897
5898,20675518,CAS_RN: 20675-51-8,Cannabichromene,CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O,"InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3",UVOLYTDXHDXWJU-UHFFFAOYSA-N,C21H30O2,314.2246,-,-,Compound_5898,Spectra_5898
5899,NULL,CAS_RN: NULL,5-Chloro AKB48,ClCCCCCN1N=C(C(NC23C[C@H]4C[C@H](C[C@@H](C3)C4)C2)=O)C5=CC=CC=C51 ,"1S/C23H30ClN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)/t16-,17+,18-,23?",LGENBCKWDLSPTD-XHICYHHKSA-N,C23H30ClN3O,399.2077,-,-,Compound_5899,Spectra_5899
5900,NULL,CAS_RN: NULL,Ephenidine,CCNC(CC1=CC=CC=C1)C2=CC=CC=C2,"InChI=1S/C16H19N/c1-2-17-16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3",IGFZMQXEKIZPDR-UHFFFAOYSA-N,C16H19N,225.1517,-,-,Compound_5900,Spectra_5900
5901,NULL,CAS_RN: NULL,5-Fluoro PY-PICA,O=C(N1CCCC1)C2=CN(CCCCCF)C3=C2C=CC=C3 ,"1S/C18H23FN2O/c19-10-4-1-5-13-21-14-16(15-8-2-3-9-17(15)21)18(22)20-11-6-7-12-20/h2-3,8-9,14H,1,4-7,10-13H2",AJOAHRJLOXOZKX-UHFFFAOYSA-N,C18H23FN2O,302.1794,DTXSID3040986,DTXSID3040986,Compound_5901,Spectra_5901
5902,NULL,CAS_RN: NULL,Acrylfentanyl,C=CC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C22H26N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h2-12,21H,1,13-18H2",RFQNLMWUIJJEQF-UHFFFAOYSA-N,C22H26N2O,334.2045,DTXSID2040993,DTXSID2040993,Compound_5902,Spectra_5902
5903,NULL,CAS_RN: NULL,FIBF,CC(C)C(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F,"InChI=1S/C23H29FN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3",OZDOSQNUJIXEOR-UHFFFAOYSA-N,C23H29FN2O,368.2264,-,-,Compound_5903,Spectra_5903
5904,NULL,CAS_RN: NULL,5-Bromo THJ 018,O=C(C1=NN(CCCCCBr)C2=C1C=CC=C2)C3=CC=CC4=C3C=CC=C4 ,"1S/C23H21BrN2O/c24-15-6-1-7-16-26-21-14-5-4-12-20(21)22(25-26)23(27)19-13-8-10-17-9-2-3-11-18(17)19/h2-5,8-14H,1,6-7,15-16H2",CHDPCRSBPAVUIZ-UHFFFAOYSA-N,C23H21BrN2O,420.0837,DTXSID1041007,DTXSID1041007,Compound_5904,Spectra_5904
5905,NULL,CAS_RN: NULL,2-Fluoro NNEI,O=C(C1=CN(CC(F)CCC)C2=C1C=CC=C2)NC3=C(C=CC=C4)C4=CC=C3,"1S/C24H23FN2O/c1-2-8-18(25)15-27-16-21(20-12-5-6-14-23(20)27)24(28)26-22-13-7-10-17-9-3-4-11-19(17)22/h3-7,9-14,16,18H,2,8,15H2,1H3,(H,26,28)",HSKUHSPFXOBHMD-UHFFFAOYSA-N,C24H23FN2O,374.1794,DTXSID6022399,DTXSID6022399,Compound_5905,Spectra_5905
5906,1345973503,CAS_RN: 1345973-50-3,JWH 018 adamantyl carboxamide,CCCCCN1C=C(C2=CC=CC=C21)C(=O)NC34CC5CC(C3)CC(C5)C4,"InChI=1S/C24H32N2O/c1-2-3-6-9-26-16-21(20-7-4-5-8-22(20)26)23(27)25-24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3,(H,25,27)",MDJYHWLDDJBTMX-UHFFFAOYSA-N,C24H32N2O,364.2515,DTXSID80443557,DTXSID80443557,Compound_5906,Spectra_5906
5907,NULL,CAS_RN: NULL,"3',4'-Methylenedioxy-N-tert-butylcathinone",O=C(C(C)NC(C)(C)C)C1=CC(OCO2)=C2C=C1.Cl ,"1S/C14H19NO3.ClH/c1-9(15-14(2,3)4)13(16)10-5-6-11-12(7-10)18-8-17-11;/h5-7,9,15H,8H2,1-4H3;1H",XRPAEYUHPOJWRJ-UHFFFAOYSA-N,C14H19NO3.ClH,285.1132,-,-,Compound_5907,Spectra_5907
5908,NULL,CAS_RN: NULL,4-Fluoro AMB,O=C(N[C@H](C(OC)=O)C(C)C)C1=NN(CCCC(F)C)C2=C1C=CC=C2,"1S/C19H26FN3O3/c1-12(2)16(19(25)26-4)21-18(24)17-14-9-5-6-10-15(14)23(22-17)11-7-8-13(3)20/h5-6,9-10,12-13,16H,7-8,11H2,1-4H3,(H,21,24)/t13?,16-/m0/s1",LALXOELXNROCJM-VYIIXAMBSA-N,C19H26FN3O3,363.1958,-,-,Compound_5908,Spectra_5908
5909,NULL,CAS_RN: NULL,Methiopropamine 3'-thiophene isomer,CC(CC1=CSC=C1)NC,"InChI=1S/C8H13NS/c1-7(9-2)5-8-3-4-10-6-8/h3-4,6-7,9H,5H2,1-2H3",KFFOOPYCWWXODT-UHFFFAOYSA-N,C8H13NS,155.0769,DTXSID7022883,DTXSID7022883,Compound_5909,Spectra_5909
5910,NULL,CAS_RN: NULL,(+/-)-threo-4-Fluoromethylphenidate,COC(=O)C(C1CCCCN1)C2=CC=C(C=C2)F,"InChI=1S/C14H18FNO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m0/s1",XISBAJBPDVRSPG-STQMWFEESA-N,C14H18FNO2,251.1322,DTXSID4045636,DTXSID4045636,Compound_5910,Spectra_5910
5911,NULL,CAS_RN: NULL,4'-Chloroethcathinone,CCNC(C)C(=O)C1=CC=C(C=C1)Cl,"InChI=1S/C11H14ClNO/c1-3-13-8(2)11(14)9-4-6-10(12)7-5-9/h4-8,13H,3H2,1-2H3",RNBCGEIZCHBTGL-UHFFFAOYSA-N,C11H14ClNO,211.0764,DTXSID9022998,DTXSID9022998,Compound_5911,Spectra_5911
5912,NULL,CAS_RN: NULL,"(+/-)-threo-3,4-Dichloromethylphenidate",COC(=O)C(C1CCCCN1)C2=CC(=C(C=C2)Cl)Cl,"InChI=1S/C14H17Cl2NO2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3/t12-,13-/m1/s1",JUKMAYKVHWKRKY-CHWSQXEVSA-N,C14H17Cl2NO2,301.0636,-,-,Compound_5912,Spectra_5912
5913,NULL,CAS_RN: NULL,Mexedrone,CC1=CC=C(C(C(NC)COC)=O)C=C1.Cl,"InChI=1S/C12H17NO2.ClH/c1-9-4-6-10(7-5-9)12(14)11(13-2)8-15-3;/h4-7,11,13H,8H2,1-3H3;1H",CZHKRQUFWDRDIU-UHFFFAOYSA-N,C12H17NO2.ClH,243.1026,-,-,Compound_5913,Spectra_5913
5914,NULL,CAS_RN: NULL,3'4'-Methylenedioxy-α-ethylaminoisovalerophenone,CCNC(C(C)C)C(=O)C1=CC2=C(C=C1)OCO2,"InChI=1S/C14H19NO3/c1-4-15-13(9(2)3)14(16)10-5-6-11-12(7-10)18-8-17-11/h5-7,9,13,15H,4,8H2,1-3H3",HJTNZFICUBPNAQ-UHFFFAOYSA-N,C14H19NO3,249.1365,-,-,Compound_5914,Spectra_5914
5915,NULL,CAS_RN: NULL,Deschloroketamine,CNC1(CCCCC1=O)C2=CC=CC=C2,"InChI=1S/C13H17NO/c1-14-13(10-6-5-9-12(13)15)11-7-3-2-4-8-11/h2-4,7-8,14H,5-6,9-10H2,1H3",ZAGBSZSITDFFAF-UHFFFAOYSA-N,C13H17NO,203.1310,-,-,Compound_5915,Spectra_5915
5916,NULL,CAS_RN: NULL,3-MAPB,CC(CC1=COC2=CC=CC=C21)NC,"InChI=1S/C12H15NO/c1-9(13-2)7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9,13H,7H2,1-2H3",OXFJYZXSCAARMC-UHFFFAOYSA-N,C12H15NO,189.1154,DTXSID10202654,DTXSID10202654,Compound_5916,Spectra_5916
5917,NULL,CAS_RN: NULL,"N1-(3-Pyridyl)-4-(2,4-dichlorobenzyl)-1,4-diazepane-1-carbothioamide",C1CN(CCN(C1)C(=S)NC2=CN=CC=C2)CC3=C(C=C(C=C3)Cl)Cl,"InChI=1S/C18H20Cl2N4S/c19-15-5-4-14(17(20)11-15)13-23-7-2-8-24(10-9-23)18(25)22-16-3-1-6-21-12-16/h1,3-6,11-12H,2,7-10,13H2,(H,22,25)",AJIPTDMZSCCBDI-UHFFFAOYSA-N,C18H20Cl2N4S,394.0786,-,-,Compound_5917,Spectra_5917
5918,NULL,CAS_RN: NULL,"tert-Butyl N-{1-[(2,4-difluoroanilino)carbonyl]piperidin-4-yl}carbamate",CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)NC2=C(C=C(C=C2)F)F,"InChI=1S/C17H23F2N3O3/c1-17(2,3)25-16(24)20-12-6-8-22(9-7-12)15(23)21-14-5-4-11(18)10-13(14)19/h4-5,10,12H,6-9H2,1-3H3,(H,20,24)(H,21,23)",ZJZSPTUTGHUHPW-UHFFFAOYSA-N,C17H23F2N3O3,355.1707,DTXSID60236247,DTXSID60236247,Compound_5918,Spectra_5918
5919,NULL,CAS_RN: NULL,"Ethyl 4-{2-[4-(ethoxycarbonyl)anilino]-2-oxoethyl}-1-(4-fluorophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate",CCOC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=C(N(C2=O)C3=CC=C(C=C3)F)C)C(=O)OCC,"InChI=1S/C25H25FN2O6/c1-4-33-24(31)16-6-10-18(11-7-16)27-21(29)14-20-22(25(32)34-5-2)15(3)28(23(20)30)19-12-8-17(26)9-13-19/h6-13,20H,4-5,14H2,1-3H3,(H,27,29)",HTXNQLJFRVXKOL-UHFFFAOYSA-N,C25H25FN2O6,468.1697,DTXSID70857866,DTXSID70857866,Compound_5919,Spectra_5919
5920,NULL,CAS_RN: NULL,4-Methyl PV8,O=C(C(CCCCC)N1CCCC1)C2=CC=C(C)C=C2.Cl ,"InChI=1S/C18H27NO.ClH/c1-3-4-5-8-17(19-13-6-7-14-19)18(20)16-11-9-15(2)10-12-16;/h9-12,17H,3-8,13-14H2,1-2H3;1H",VKFVEABNUQSQOM-UHFFFAOYSA-N,C18H27NO.ClH,309.1859,-,-,Compound_5920,Spectra_5920
5921,NULL,CAS_RN: NULL,N1-Phenethyl-2-[3-(4-hydroxyphenyl)propanoyl]hydrazine-1-carbothioamide,C1=CC=C(C=C1)CCNC(=S)NNC(=O)CCC2=CC=C(C=C2)O,"InChI=1S/C18H21N3O2S/c22-16-9-6-15(7-10-16)8-11-17(23)20-21-18(24)19-13-12-14-4-2-1-3-5-14/h1-7,9-10,22H,8,11-13H2,(H,20,23)(H2,19,21,24)",PZPUEZPDYZUHBT-UHFFFAOYSA-N,C18H21N3O2S,343.1354,DTXSID7023142,DTXSID7023142,Compound_5921,Spectra_5921
5922,NULL,CAS_RN: NULL,N1-[2-(4-Pyridyl)ethyl]-4-nitrobenzamide,c1cc(ccc1C(=O)NCCc1ccncc1)N(=O)=O,"InChI=1S/C14H13N3O3/c18-14(12-1-3-13(4-2-12)17(19)20)16-10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2,(H,16,18)",FJJMKCXOAHZIIK-UHFFFAOYSA-N,C14H13N3O3,271.0957,-,-,Compound_5922,Spectra_5922
5923,NULL,CAS_RN: NULL,"3,4-Methylenedioxy PV9",O=C(C(N1CCCC1)CCCCCC)C2=CC(OCO3)=C3C=C2.Cl,"InChI=1S/C19H27NO3.ClH/c1-2-3-4-5-8-16(20-11-6-7-12-20)19(21)15-9-10-17-18(13-15)23-14-22-17;/h9-10,13,16H,2-8,11-12,14H2,1H3;1H",PYKXCYXCXKRYNZ-UHFFFAOYSA-N,C19H27NO3.ClH,353.1758,-,-,Compound_5923,Spectra_5923
5924,NULL,CAS_RN: NULL,"3-[(4-Bromoanilino)methylidene]pentane-2,4-dione",CC(=O)C(=CNC1=CC=C(C=C1)Br)C(=O)C,"InChI=1S/C12H12BrNO2/c1-8(15)12(9(2)16)7-14-11-5-3-10(13)4-6-11/h3-7,14H,1-2H3",ZOQPFFYKJXDANL-UHFFFAOYSA-N,C12H12BrNO2,281.0051,-,-,Compound_5924,Spectra_5924
5925,NULL,CAS_RN: NULL,AB-CHMINACA metabolite M1A,O=C(N[C@@H](C(C)C)C(N)=O)C1=NN(CC2CCC(O)CC2)C3=C1C=CC=C3 ,"InChI=1S/C20H28N4O3/c1-12(2)17(19(21)26)22-20(27)18-15-5-3-4-6-16(15)24(23-18)11-13-7-9-14(25)10-8-13/h3-6,12-14,17,25H,7-11H2,1-2H3,(H2,21,26)(H,22,27)/t13?,14?,17-/m0/s1",GAXQKKYBSIFRJX-KVULBXGLSA-N,C20H28N4O3,372.2161,DTXSID2022466,DTXSID2022466,Compound_5925,Spectra_5925
5926,NULL,CAS_RN: NULL,"2-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid",CC1=C(C(=NN1C2=CC=CC=C2)C)C3=C(C=C(C=C3)OC)C(=O)O,"InChI=1S/C19H18N2O3/c1-12-18(13(2)21(20-12)14-7-5-4-6-8-14)16-10-9-15(24-3)11-17(16)19(22)23/h4-11H,1-3H3,(H,22,23)",OWZHVGHNPCAULX-UHFFFAOYSA-N,C19H18N2O3,322.1317,DTXSID0044076,DTXSID0044076,Compound_5926,Spectra_5926
5927,NULL,CAS_RN: NULL,AB-CHMINACA metabolite M1B,O=C(N[C@@H](C(C)C)C(N)=O)C1=NN(CC2CC(O)CCC2)C3=C1C=CC=C3,"InChI=1S/C20H28N4O3/c1-12(2)17(19(21)26)22-20(27)18-15-8-3-4-9-16(15)24(23-18)11-13-6-5-7-14(25)10-13/h3-4,8-9,12-14,17,25H,5-7,10-11H2,1-2H3,(H2,21,26)(H,22,27)/t13?,14?,17-/m0/s1",JPYMZGZGKXHPPL-KVULBXGLSA-N,C20H28N4O3,372.2161,-,-,Compound_5927,Spectra_5927
5928,NULL,CAS_RN: NULL,2-[Methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxo-2H-chromene-3-carboxylate,CN(CCOC(=O)c1cc2ccccc2oc1=O)c1ccc(cc1N(=O)=O)C(F)(F)F,"InChI=1S/C20H15F3N2O6/c1-24(15-7-6-13(20(21,22)23)11-16(15)25(28)29)8-9-30-18(26)14-10-12-4-2-3-5-17(12)31-19(14)27/h2-7,10-11H,8-9H2,1H3",JQPFHNXGEJSMEQ-UHFFFAOYSA-N,C20H15F3N2O6,436.0882,-,-,Compound_5928,Spectra_5928
5929,1185887517,CAS_RN: 1185887-51-7,AB-CHMINACA metabolite M2,CC(C)C(C(=O)O)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3,"InChI=1S/C20H27N3O3/c1-13(2)17(20(25)26)21-19(24)18-15-10-6-7-11-16(15)23(22-18)12-14-8-4-3-5-9-14/h6-7,10-11,13-14,17H,3-5,8-9,12H2,1-2H3,(H,21,24)(H,25,26)/t17-/m0/s1",FWDOPMKLKXLVEL-KRWDZBQOSA-N,C20H27N3O3,357.2052,-,-,Compound_5929,Spectra_5929
5930,NULL,CAS_RN: NULL,4-Chloro-N'-(2-chloro-6-fluorobenzyl)-N'-phenylbenzohydrazide,C1=CC=C(C=C1)N(CC2=C(C=CC=C2Cl)F)NC(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C20H15Cl2FN2O/c21-15-11-9-14(10-12-15)20(26)24-25(16-5-2-1-3-6-16)13-17-18(22)7-4-8-19(17)23/h1-12H,13H2,(H,24,26)",IVGCHQDPJQSCOV-UHFFFAOYSA-N,C20H15Cl2FN2O,388.0545,-,-,Compound_5930,Spectra_5930
5931,NULL,CAS_RN: NULL,"N,N-Dimethyl-N'-{5-[(2-methyl-4-quinolyl)thio]-1,3,4-thiadiazol-2-yl}iminoformamide",CC1=NC2=CC=CC=C2C(=C1)SC3=NN=C(S3)N=CN(C)C,"InChI=1S/C15H15N5S2/c1-10-8-13(11-6-4-5-7-12(11)17-10)21-15-19-18-14(22-15)16-9-20(2)3/h4-9H,1-3H3/b16-9+",TUKHBNWSNXWSSM-CXUHLZMHSA-N,C15H15N5S2,329.0769,-,-,Compound_5931,Spectra_5931
5932,NULL,CAS_RN: NULL,4-(Methylthio)-2-phenyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonitrile,CSC1=NC(=NC(=C1C#N)NC2=CC=C(C=C2)C(F)(F)F)C3=CC=CC=C3,"InChI=1S/C19H13F3N4S/c1-27-18-15(11-23)17(25-16(26-18)12-5-3-2-4-6-12)24-14-9-7-13(8-10-14)19(20,21)22/h2-10H,1H3,(H,24,25,26)",RJXSRYIAAXDNMK-UHFFFAOYSA-N,C19H13F3N4S,386.0813,-,-,Compound_5932,Spectra_5932
5933,NULL,CAS_RN: NULL,AB-CHMINACA metabolite M3A,O=C(N[C@@H](C(C)C)C(O)=O)C1=NN(CC2CCC(O)CC2)C3=C1C=CC=C3 ,"InChI=1S/C20H27N3O4/c1-12(2)17(20(26)27)21-19(25)18-15-5-3-4-6-16(15)23(22-18)11-13-7-9-14(24)10-8-13/h3-6,12-14,17,24H,7-11H2,1-2H3,(H,21,25)(H,26,27)/t13?,14?,17-/m0/s1",DGLBMACIGDZWJF-KVULBXGLSA-N,C20H27N3O4,373.2002,-,-,Compound_5933,Spectra_5933
5934,NULL,CAS_RN: NULL,N2-(4-Methoxyphenyl)-3-phenylquinoxalin-2-amine,COC1=CC=C(C=C1)NC2=NC3=CC=CC=C3N=C2C4=CC=CC=C4,"InChI=1S/C21H17N3O/c1-25-17-13-11-16(12-14-17)22-21-20(15-7-3-2-4-8-15)23-18-9-5-6-10-19(18)24-21/h2-14H,1H3,(H,22,24)",YFTYYTHKFZZUDZ-UHFFFAOYSA-N,C21H17N3O,327.1372,-,-,Compound_5934,Spectra_5934
5935,NULL,CAS_RN: NULL,"(8-Fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)(1-naphthyl)methanone",C1CN(CC2=C1NC3=C2C=C(C=C3)F)C(=O)C4=CC=CC5=CC=CC=C54,"InChI=1S/C22H17FN2O/c23-15-8-9-20-18(12-15)19-13-25(11-10-21(19)24-20)22(26)17-7-3-5-14-4-1-2-6-16(14)17/h1-9,12,24H,10-11,13H2",WSZUGTWOLPBDQI-UHFFFAOYSA-N,C22H17FN2O,344.1325,-,-,Compound_5935,Spectra_5935
5936,NULL,CAS_RN: NULL,AB-CHMINACA metabolite M5A,O=C(O)C1=NN(CC2CCC(O)CC2)C3=C1C=CC=C3 ,"InChI=1S/C15H18N2O3/c18-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(16-17)15(19)20/h1-4,10-11,18H,5-9H2,(H,19,20)",XMHBGLQLPWENIV-UHFFFAOYSA-N,C15H18N2O3,274.1317,-,-,Compound_5936,Spectra_5936
5937,NULL,CAS_RN: NULL,4-(1-Adamantylsulfinyl)morpholine,C1COCCN1S(=O)C23CC4CC(C2)CC(C4)C3,"InChI=1S/C14H23NO2S/c16-18(15-1-3-17-4-2-15)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,1-10H2",ITCBAGHZONQICL-UHFFFAOYSA-N,C14H23NO2S,269.1449,-,-,Compound_5937,Spectra_5937
5938,NULL,CAS_RN: NULL,"2,5,6,8-Tetramethyl-4,5,6,7,8,9-hexahydropyrimido[5',4' 5,6]pyrido[3,4-d][1,3]oxazole-4,7,9-trione",CC1=NC2=C(O1)C3=C(N(C2=O)C)N(C(=O)N(C3=O)C)C,InChI=1S/C12H12N4O4/c1-5-13-7-8(20-5)6-9(14(2)11(7)18)15(3)12(19)16(4)10(6)17/h1-4H3,MJVNCRQDDQJIAF-UHFFFAOYSA-N,C12H12N4O4,276.0859,-,-,Compound_5938,Spectra_5938
5939,NULL,CAS_RN: NULL,"Diethyl 4-hydroxyiminocyclohexane-1,1-dicarboxylate",CCOC(=O)C1(CCC(=NO)CC1)C(=O)OCC,"InChI=1S/C12H19NO5/c1-3-17-10(14)12(11(15)18-4-2)7-5-9(13-16)6-8-12/h16H,3-8H2,1-2H3",RDPFYDQVESELGV-UHFFFAOYSA-N,C12H19NO5,257.1263,-,-,Compound_5939,Spectra_5939
5940,NULL,CAS_RN: NULL,AB-CHMINACA metabolite M6,O=C(NC(C(C)C(O)=O)C(N)=O)C1=NN(CC2CCCCC2)C3=C1C=CC=C3 ,"InChI=1S/C20H26N4O4/c1-12(20(27)28)16(18(21)25)22-19(26)17-14-9-5-6-10-15(14)24(23-17)11-13-7-3-2-4-8-13/h5-6,9-10,12-13,16H,2-4,7-8,11H2,1H3,(H2,21,25)(H,22,26)(H,27,28)",DQRRHTCQQGYUSD-UHFFFAOYSA-N,C20H26N4O4,386.1954,-,-,Compound_5940,Spectra_5940
5941,NULL,CAS_RN: NULL,2-Fluoro-6-{[2-(2-pyridyl)ethyl]amino}benzonitrile,C1=CC=NC(=C1)CCNC2=C(C(=CC=C2)F)C#N,"InChI=1S/C14H12FN3/c15-13-5-3-6-14(12(13)10-16)18-9-7-11-4-1-2-8-17-11/h1-6,8,18H,7,9H2",YVRWCTBZWMJROU-UHFFFAOYSA-N,C14H12FN3,241.1015,-,-,Compound_5941,Spectra_5941
5942,NULL,CAS_RN: NULL,2-[(1-Benzyl-4-piperidyl)amino]-6-fluorobenzonitrile,C1CN(CCC1NC2=C(C(=CC=C2)F)C#N)CC3=CC=CC=C3,"InChI=1S/C19H20FN3/c20-18-7-4-8-19(17(18)13-21)22-16-9-11-23(12-10-16)14-15-5-2-1-3-6-15/h1-8,16,22H,9-12,14H2",VKALFKHZVOJYKX-UHFFFAOYSA-N,C19H20FN3,309.1641,-,-,Compound_5942,Spectra_5942
5943,NULL,CAS_RN: NULL,Tenocyclidine,C1CCC(CC1)(C2=CC=CS2)N3CCCCC3,"InChI=1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2",JUZZEWSCNBCFRL-UHFFFAOYSA-N,C15H23NS,249.1551,-,-,Compound_5943,Spectra_5943
5944,NULL,CAS_RN: NULL,3-Amino-2-(1-pyrrolidinylcarbonyl)-4(3H)-quinazolinone,C1CCN(C1)C(=O)C2=NC3=CC=CC=C3C(=O)N2N,"InChI=1S/C13H14N4O2/c14-17-11(13(19)16-7-3-4-8-16)15-10-6-2-1-5-9(10)12(17)18/h1-2,5-6H,3-4,7-8,14H2",DGNVTUWXQDITHZ-UHFFFAOYSA-N,C13H14N4O2,258.1117,DTXSID80745427,DTXSID80745427,Compound_5944,Spectra_5944
5945,NULL,CAS_RN: NULL,Methyl N-(1-phenylethyl)-[4-(4-chlorophenoxy)anilino]methanimidothioate,CC(C1=CC=CC=C1)N=C(NC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)SC,"InChI=1S/C22H21ClN2OS/c1-16(17-6-4-3-5-7-17)24-22(27-2)25-19-10-14-21(15-11-19)26-20-12-8-18(23)9-13-20/h3-16H,1-2H3,(H,24,25)",VFRJJBOPSJFEQQ-UHFFFAOYSA-N,C22H21ClN2OS,396.1063,-,-,Compound_5945,Spectra_5945
5946,NULL,CAS_RN: NULL,"2-Methoxy-4-(3-oxobutyl)phenyl N,N-dimethylcarbamate",CC(=O)CCC1=CC(=C(C=C1)OC(=O)N(C)C)OC,"InChI=1S/C14H19NO4/c1-10(16)5-6-11-7-8-12(13(9-11)18-4)19-14(17)15(2)3/h7-9H,5-6H2,1-4H3",FYGHCWZIMWVXEL-UHFFFAOYSA-N,C14H19NO4,265.1314,-,-,Compound_5946,Spectra_5946
5947,NULL,CAS_RN: NULL,2-Fluoro-6-{[3-(1H-imidazol-1-yl)propyl]amino}benzonitrile,C1=CC(=C(C(=C1)F)C#N)NCCCN2C=CN=C2,"InChI=1S/C13H13FN4/c14-12-3-1-4-13(11(12)9-15)17-5-2-7-18-8-6-16-10-18/h1,3-4,6,8,10,17H,2,5,7H2",ZJMLDNRAZWLIIK-UHFFFAOYSA-N,C13H13FN4,244.1124,-,-,Compound_5947,Spectra_5947
5948,NULL,CAS_RN: NULL,AB-CHMINACA metabolite M7,O=C(NC(C(C)C(O)=O)C(O)=O)C1=NN(CC2CCCCC2)C3=C1C=CC=C3,"InChI=1S/C20H25N3O5/c1-12(19(25)26)16(20(27)28)21-18(24)17-14-9-5-6-10-15(14)23(22-17)11-13-7-3-2-4-8-13/h5-6,9-10,12-13,16H,2-4,7-8,11H2,1H3,(H,21,24)(H,25,26)(H,27,28)",KORXLQCISNSYKQ-UHFFFAOYSA-N,C20H25N3O5,387.1794,-,-,Compound_5948,Spectra_5948
5949,NULL,CAS_RN: NULL,"N3-(3-Pyridyl)-2,5-dichlorothiophene-3-carboxamide",C1=CC(=CN=C1)NC(=O)C2=C(SC(=C2)Cl)Cl,"InChI=1S/C10H6Cl2N2OS/c11-8-4-7(9(12)16-8)10(15)14-6-2-1-3-13-5-6/h1-5H,(H,14,15)",XUXVQIKOGRNZPD-UHFFFAOYSA-N,C10H6Cl2N2OS,271.9578,DTXSID80274909,DTXSID80274909,Compound_5949,Spectra_5949
5950,NULL,CAS_RN: NULL,N'-Hydroxy-2-(pyridin-2-ylthio)ethanimidamide,C1=CC=NC(=C1)SCC(=NO)N,"InChI=1S/C7H9N3OS/c8-6(10-11)5-12-7-3-1-2-4-9-7/h1-4,11H,5H2,(H2,8,10)",VYKVUQVTGPRROR-UHFFFAOYSA-N,C7H9N3OS,183.0466,-,-,Compound_5950,Spectra_5950
5951,NULL,CAS_RN: NULL,EMB-FUBINACA,FC(C=C1)=CC=C1CN2N=C(C(N[C@H](C(OCC)=O)C(C)C)=O)C3=CC=CC=C32 ,"1S/C22H24FN3O3/c1-4-29-22(28)19(14(2)3)24-21(27)20-17-7-5-6-8-18(17)26(25-20)13-15-9-11-16(23)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,24,27)/t19-/m0/s1",YOECWCNJGHHTMN-IBGZPJMESA-N,C22H24FN3O3,397.1802,-,-,Compound_5951,Spectra_5951
5952,NULL,CAS_RN: NULL,2-{[1-Cyano-2-(dimethylamino)vinyl]sulfonyl}-3-(dimethylamino)acrylonitrile,CN(C)C=C(C#N)S(=O)(=O)C(=CN(C)C)C#N,"InChI=1S/C10H14N4O2S/c1-13(2)7-9(5-11)17(15,16)10(6-12)8-14(3)4/h7-8H,1-4H3/b9-7+,10-8+",QFLHFTZMKWGBAF-FIFLTTCUSA-N,C10H14N4O2S,254.0837,-,-,Compound_5952,Spectra_5952
5953,NULL,CAS_RN: NULL,"N1-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-2-cyano-3-(dimethylamino)acrylamide",CC1=C(C(=NN1C)C)NC(=O)C(=CN(C)C)C#N,"InChI=1S/C12H17N5O/c1-8-11(9(2)17(5)15-8)14-12(18)10(6-13)7-16(3)4/h7H,1-5H3,(H,14,18)/b10-7-",VHDIKCSEXIRBBX-YFHOEESVSA-N,C12H17N5O,247.1433,-,-,Compound_5953,Spectra_5953
5954,NULL,CAS_RN: NULL,JWH 307 3'-isomer, O=C(C1=CN(CCCCC)C=C1C2=C(F)C=CC=C2)C3=C4C(C=CC=C4)=CC=C3 ,"InChI=1S/C26H24FNO/c1-2-3-8-16-28-17-23(21-13-6-7-15-25(21)27)24(18-28)26(29)22-14-9-11-19-10-4-5-12-20(19)22/h4-7,9-15,17-18H,2-3,8,16H2,1H3",UYJFMGFYDZRBMH-UHFFFAOYSA-N,C26H24FNO,385.1842,-,-,Compound_5954,Spectra_5954
5955,NULL,CAS_RN: NULL,3-Hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazin-2(1H)-one,C1=CC(=CC(=C1)N2C=CNC(=O)C2=O)C(F)(F)F,"InChI=1S/C11H7F3N2O2/c12-11(13,14)7-2-1-3-8(6-7)16-5-4-15-9(17)10(16)18/h1-6H,(H,15,17)",RHGXMSNPKIWRID-UHFFFAOYSA-N,C11H7F3N2O2,256.0460,-,-,Compound_5955,Spectra_5955
5956,NULL,CAS_RN: NULL,Methyl 3-{[(isopropylamino)carbothioyl]amino}benzoate,CC(C)NC(=S)NC1=CC=CC(=C1)C(=O)OC,"InChI=1S/C12H16N2O2S/c1-8(2)13-12(17)14-10-6-4-5-9(7-10)11(15)16-3/h4-8H,1-3H3,(H2,13,14,17)",DMPXUOPHMLMOKS-UHFFFAOYSA-N,C12H16N2O2S,252.0932,-,-,Compound_5956,Spectra_5956
5957,NULL,CAS_RN: NULL,NNEI 2'-indazole isomer,O=C(NC1=C2C(C=CC=C2)=CC=C1)C3=C4C(C=CC=C4)=NN3CCCCC ,"1S/C23H23N3O/c1-2-3-8-16-26-22(19-13-6-7-14-21(19)25-26)23(27)24-20-15-9-11-17-10-4-5-12-18(17)20/h4-7,9-15H,2-3,8,16H2,1H3,(H,24,27)",CCKAFWQEZXFESA-UHFFFAOYSA-N,C23H23N3O,357.1841,-,-,Compound_5957,Spectra_5957
5958,NULL,CAS_RN: NULL,3-(4-Ethoxyphenyl)-2-(morpholinocarbonyl)acrylonitrile,CCOC1=CC=C(C=C1)C=C(C#N)C(=O)N2CCOCC2,"InChI=1S/C16H18N2O3/c1-2-21-15-5-3-13(4-6-15)11-14(12-17)16(19)18-7-9-20-10-8-18/h3-6,11H,2,7-10H2,1H3/b14-11+",AULPXCVZITYZPS-SDNWHVSQSA-N,C16H18N2O3,286.1317,-,-,Compound_5958,Spectra_5958
5959,NULL,CAS_RN: NULL,N'1-(4-Pyridylcarbonyl)-3-(trifluoromethyl)benzene-1-carbohydrazide,C1=CC(=CC(=C1)C(F)(F)F)C(=O)NNC(=O)C2=CC=NC=C2,"InChI=1S/C14H10F3N3O2/c15-14(16,17)11-3-1-2-10(8-11)13(22)20-19-12(21)9-4-6-18-7-5-9/h1-8H,(H,19,21)(H,20,22)",XTEUPOICTNYKFC-UHFFFAOYSA-N,C14H10F3N3O2,309.0725,-,-,Compound_5959,Spectra_5959
5960,NULL,CAS_RN: NULL,AB-CHMINACA 2'-indazole isomer,O=C(N[C@H](C(N)=O)C(C)C)C1=C2C(C=CC=C2)=NN1CC3CCCCC3,"1S/C20H28N4O2/c1-13(2)17(19(21)25)22-20(26)18-15-10-6-7-11-16(15)23-24(18)12-14-8-4-3-5-9-14/h6-7,10-11,13-14,17H,3-5,8-9,12H2,1-2H3,(H2,21,25)(H,22,26)/t17-/m0/s1",TVVJYCKLTAMJFO-KRWDZBQOSA-N,C20H28N4O2,356.2212,-,-,Compound_5960,Spectra_5960
5961,NULL,CAS_RN: NULL,N1-(2-Cyanoethyl)-N1-(3-pyridylmethyl)-4-methyl-1-benzenesulfonamide,CC1=CC=C(C=C1)S(=O)(=O)N(CCC#N)CC2=CN=CC=C2,"InChI=1S/C16H17N3O2S/c1-14-5-7-16(8-6-14)22(20,21)19(11-3-9-17)13-15-4-2-10-18-12-15/h2,4-8,10,12H,3,11,13H2,1H3",JEFVYVJYOABCEB-UHFFFAOYSA-N,C16H17N3O2S,315.1041,-,-,Compound_5961,Spectra_5961
5962,NULL,CAS_RN: NULL,N1-(4-Pyridyl)-5-nitro-2-(phenylthio)benzamide,C1=CC=C(C=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=NC=C3,"InChI=1S/C18H13N3O3S/c22-18(20-13-8-10-19-11-9-13)16-12-14(21(23)24)6-7-17(16)25-15-4-2-1-3-5-15/h1-12H,(H,19,20,22)",RRBKFKHGHNYIOK-UHFFFAOYSA-N,C18H13N3O3S,351.0678,-,-,Compound_5962,Spectra_5962
5963,519056623,CAS_RN: 519056-62-3,"Ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate",CCOC(=O)c1cnn(c1N)c1c(c(C)nn1C)N(=O)=O,"InChI=1S/C11H14N6O4/c1-4-21-11(18)7-5-13-16(9(7)12)10-8(17(19)20)6(2)14-15(10)3/h5H,4,12H2,1-3H3",UTKCWORNTOSMAQ-UHFFFAOYSA-N,C11H14N6O4,294.1077,-,-,Compound_5963,Spectra_5963
5964,NULL,CAS_RN: NULL,"Methyl 3-[2-[(2,2-dichloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate",COC(=O)C1=C(C=CS1)OC2=C(C=C(C=C2)C(F)(F)F)NC(=O)C(Cl)Cl,"InChI=1S/C15H10Cl2F3NO4S/c1-24-14(23)11-10(4-5-26-11)25-9-3-2-7(15(18,19)20)6-8(9)21-13(22)12(16)17/h2-6,12H,1H3,(H,21,22)",NUWUQCWJTJLWAB-UHFFFAOYSA-N,C15H10Cl2F3NO4S,426.9660,-,-,Compound_5964,Spectra_5964
5965,NULL,CAS_RN: NULL,N2-(2-Ethylphenyl)-4-bromo-3-methoxythiophene-2-carboxamide,CCC1=CC=CC=C1NC(=O)C2=C(C(=CS2)Br)OC,"InChI=1S/C14H14BrNO2S/c1-3-9-6-4-5-7-11(9)16-14(17)13-12(18-2)10(15)8-19-13/h4-8H,3H2,1-2H3,(H,16,17)",KOGBVDMMNSSWGX-UHFFFAOYSA-N,C14H14BrNO2S,338.9929,-,-,Compound_5965,Spectra_5965
5966,NULL,CAS_RN: NULL,4-Methyl-N-(1-methyl-1H-pyrazol-5-yl)benzenesulfonamide,CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=NN2C,"InChI=1S/C11H13N3O2S/c1-9-3-5-10(6-4-9)17(15,16)13-11-7-8-12-14(11)2/h3-8,13H,1-2H3",RYKYYPGORNYZAE-UHFFFAOYSA-N,C11H13N3O2S,251.0728,-,-,Compound_5966,Spectra_5966
5967,NULL,CAS_RN: NULL,"O1-[(3,5-Dimethylisoxazol-4-yl)carbonyl]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanehydroximamide",CC1=C(C(=NO1)C)C(=O)ON=C(CN2C=CC(=N2)C(F)(F)F)N,"InChI=1S/C12H12F3N5O3/c1-6-10(7(2)22-18-6)11(21)23-19-9(16)5-20-4-3-8(17-20)12(13,14)15/h3-4H,5H2,1-2H3,(H2,16,19)",YDZRRYRBLKLSSQ-UHFFFAOYSA-N,C12H12F3N5O3,331.0892,-,-,Compound_5967,Spectra_5967
5968,NULL,CAS_RN: NULL,"N'-(3-Nitrobenzoyl)-N,N-dipropylthiourea",CCCN(CCC)C(=S)N=C(c1cccc(c1)N(=O)=O)O,"InChI=1S/C14H19N3O3S/c1-3-8-16(9-4-2)14(21)15-13(18)11-6-5-7-12(10-11)17(19)20/h5-7,10H,3-4,8-9H2,1-2H3,(H,15,18,21)",OXJNQSUAEPCFJY-UHFFFAOYSA-N,C14H19N3O3S,309.1147,-,-,Compound_5968,Spectra_5968
5969,NULL,CAS_RN: NULL,2-[(4-Hydroxy-6-phenylpyrimidin-2-yl)thio]-1-morpholinoethan-1-one,C1COCCN1C(=O)CSC2=NC(=O)C=C(N2)C3=CC=CC=C3,"InChI=1S/C16H17N3O3S/c20-14-10-13(12-4-2-1-3-5-12)17-16(18-14)23-11-15(21)19-6-8-22-9-7-19/h1-5,10H,6-9,11H2,(H,17,18,20)",FGSIAMSYJFDDED-UHFFFAOYSA-N,C16H17N3O3S,331.0991,-,-,Compound_5969,Spectra_5969
5970,NULL,CAS_RN: NULL,Ethyl 2-[4-(5-nitropyridin-2-yl)piperazino]acetate,CCOC(=O)CN1CCN(CC1)c1ccc(cn1)N(=O)=O,"InChI=1S/C13H18N4O4/c1-2-21-13(18)10-15-5-7-16(8-6-15)12-4-3-11(9-14-12)17(19)20/h3-4,9H,2,5-8,10H2,1H3",HFSXLOQAOHKFLL-UHFFFAOYSA-N,C13H18N4O4,294.1328,-,-,Compound_5970,Spectra_5970
5971,NULL,CAS_RN: NULL,"3-(5-Cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[(4-methylphenyl)thio]pyridine",CC1=CC=C(C=C1)SC2=C(C=CC=N2)C3=NN=C(O3)C4CC4,"InChI=1S/C17H15N3OS/c1-11-4-8-13(9-5-11)22-17-14(3-2-10-18-17)16-20-19-15(21-16)12-6-7-12/h2-5,8-10,12H,6-7H2,1H3",CAYFQZOKEBVOJC-UHFFFAOYSA-N,C17H15N3OS,309.0936,-,-,Compound_5971,Spectra_5971
5972,NULL,CAS_RN: NULL,1-Benzothiophen-2-yl[4-(4-chlorophenyl)-4-hydroxypiperidino]methanone,C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C(=O)C3=CC4=CC=CC=C4S3,"InChI=1S/C20H18ClNO2S/c21-16-7-5-15(6-8-16)20(24)9-11-22(12-10-20)19(23)18-13-14-3-1-2-4-17(14)25-18/h1-8,13,24H,9-12H2",VPAMHQANZDTESU-UHFFFAOYSA-N,C20H18ClNO2S,371.0747,-,-,Compound_5972,Spectra_5972
5973,NULL,CAS_RN: NULL,"3-[2-(2-Methyl-4-nitro-1H-imidazol-1-yl)ethyl]-5-(3-thienyl)-1,2,4-oxadiazole",Cc1nc(cn1CCc1nc(c2ccsc2)on1)N(=O)=O,"InChI=1S/C12H11N5O3S/c1-8-13-11(17(18)19)6-16(8)4-2-10-14-12(20-15-10)9-3-5-21-7-9/h3,5-7H,2,4H2,1H3",OFWAXRFMNDUHTP-UHFFFAOYSA-N,C12H11N5O3S,305.0583,-,-,Compound_5973,Spectra_5973
5974,NULL,CAS_RN: NULL,3-({[1-(2-Chloro-6-fluorobenzyl)-4-piperidinyl]amino}carbonyl)-2-pyrazinecarboxylic acid,C1CN(CCC1NC(=O)C2=NC=CN=C2C(=O)O)CC3=C(C=CC=C3Cl)F,"InChI=1S/C18H18ClFN4O3/c19-13-2-1-3-14(20)12(13)10-24-8-4-11(5-9-24)23-17(25)15-16(18(26)27)22-7-6-21-15/h1-3,6-7,11H,4-5,8-10H2,(H,23,25)(H,26,27)",IABVHGADHWPHGH-UHFFFAOYSA-N,C18H18ClFN4O3,392.1051,-,-,Compound_5974,Spectra_5974
5975,NULL,CAS_RN: NULL,N-(3-Bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide,CCCCCC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=N2)C)Br,"InChI=1S/C17H21BrN2O2S/c1-3-4-5-6-14-7-9-15(10-8-14)23(21,22)20-17-16(18)11-13(2)12-19-17/h7-12H,3-6H2,1-2H3,(H,19,20)",BXTMGGRLCOIKFQ-UHFFFAOYSA-N,C17H21BrN2O2S,396.0507,-,-,Compound_5975,Spectra_5975
5976,NULL,CAS_RN: NULL,"2-({2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl}sulfanyl)acetic acid",C1OC2=C(O1)C=C(C=C2)CNC(=O)CSCC(=O)O,"InChI=1S/C12H13NO5S/c14-11(5-19-6-12(15)16)13-4-8-1-2-9-10(3-8)18-7-17-9/h1-3H,4-7H2,(H,13,14)(H,15,16)",JFPVLTFNFLIBDA-UHFFFAOYSA-N,C12H13NO5S,283.0514,DTXSID70382926,DTXSID70382926,Compound_5976,Spectra_5976
5977,NULL,CAS_RN: NULL,"N'-(3,5-Dichloro-4-pyridinyl)-4-propylbenzohydrazide",CCCC1=CC=C(C=C1)C(=O)NNC2=C(C=NC=C2Cl)Cl,"InChI=1S/C15H15Cl2N3O/c1-2-3-10-4-6-11(7-5-10)15(21)20-19-14-12(16)8-18-9-13(14)17/h4-9H,2-3H2,1H3,(H,18,19)(H,20,21)",DTJAHFUPAWOALN-UHFFFAOYSA-N,C15H15Cl2N3O,323.0592,-,-,Compound_5977,Spectra_5977
5978,NULL,CAS_RN: NULL,"N-[(6-Fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide",CC1=C(SN=N1)C(=O)NCC2=C3C(=CC(=C2)F)COCO3,"InChI=1S/C13H12FN3O3S/c1-7-12(21-17-16-7)13(18)15-4-8-2-10(14)3-9-5-19-6-20-11(8)9/h2-3H,4-6H2,1H3,(H,15,18)",WBFSQHJOZIVRPP-UHFFFAOYSA-N,C13H12FN3O3S,309.0583,-,-,Compound_5978,Spectra_5978
5979,NULL,CAS_RN: NULL,"N-(1,3-Benzodioxol-5-ylmethyl)-1-methyl-4-nitro-1H-imidazol-5-amine",Cn1cnc(c1NCc1ccc2c(c1)OCO2)N(=O)=O,"InChI=1S/C12H12N4O4/c1-15-6-14-12(16(17)18)11(15)13-5-8-2-3-9-10(4-8)20-7-19-9/h2-4,6,13H,5,7H2,1H3",JENYUDZBWUBLIX-UHFFFAOYSA-N,C12H12N4O4,276.0859,-,-,Compound_5979,Spectra_5979
5980,NULL,CAS_RN: NULL,1-{2-[(1-Methyl-4-nitro-1H-imidazol-5-yl)amino]ethyl}tetrahydro-2H-imidazol-2-one,Cn1cnc(c1NCCN1CCN=C1O)N(=O)=O,"InChI=1S/C9H14N6O3/c1-13-6-12-8(15(17)18)7(13)10-2-4-14-5-3-11-9(14)16/h6,10H,2-5H2,1H3,(H,11,16)",JASBDHHYXXTEDC-UHFFFAOYSA-N,C9H14N6O3,254.1127,-,-,Compound_5980,Spectra_5980
5981,NULL,CAS_RN: NULL,4-Methoxy-N-[1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzamide,CN1C(=C(C(=N1)C(F)(F)F)C2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)OC,"InChI=1S/C19H16F3N3O2/c1-25-17(23-18(26)13-8-10-14(27-2)11-9-13)15(12-6-4-3-5-7-12)16(24-25)19(20,21)22/h3-11H,1-2H3,(H,23,26)",FWNGFVVEIANHJK-UHFFFAOYSA-N,C19H16F3N3O2,375.1195,DTXSID3046168,DTXSID3046168,Compound_5981,Spectra_5981
5982,NULL,CAS_RN: NULL,2-(2-Methyl-4-nitro-1H-imidazol-1-yl)-1-[5-(3-pyridinyl)-2-thienyl]-1-ethanone,Cc1nc(cn1CC(=O)c1ccc(c2cccnc2)s1)N(=O)=O,"InChI=1S/C15H12N4O3S/c1-10-17-15(19(21)22)9-18(10)8-12(20)14-5-4-13(23-14)11-3-2-6-16-7-11/h2-7,9H,8H2,1H3",WEISVGDFBPZSRJ-UHFFFAOYSA-N,C15H12N4O3S,328.0630,-,-,Compound_5982,Spectra_5982
5983,NULL,CAS_RN: NULL,"2,5-Dimethyl-N-(2-piperidinophenyl)-3-furamide",CC1=CC(=C(O1)C)C(=O)NC2=CC=CC=C2N3CCCCC3,"InChI=1S/C18H22N2O2/c1-13-12-15(14(2)22-13)18(21)19-16-8-4-5-9-17(16)20-10-6-3-7-11-20/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,19,21)",VCQYLMAIVAFLOZ-UHFFFAOYSA-N,C18H22N2O2,298.1681,-,-,Compound_5983,Spectra_5983
5984,NULL,CAS_RN: NULL,2-[1-(2-{2-[4-(Aminosulfonyl)phenyl]hydrazino}-2-oxoethyl)cyclopentyl]acetic acid,C1CCC(C1)(CC(=O)NNC2=CC=C(C=C2)S(=O)(=O)N)CC(=O)O,"InChI=1S/C15H21N3O5S/c16-24(22,23)12-5-3-11(4-6-12)17-18-13(19)9-15(10-14(20)21)7-1-2-8-15/h3-6,17H,1-2,7-10H2,(H,18,19)(H,20,21)(H2,16,22,23)",XEJBUPXPDPAYHY-UHFFFAOYSA-N,C15H21N3O5S,355.1202,-,-,Compound_5984,Spectra_5984
5985,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(phenylsulfanyl)nicotinamide",C1COC2=C(O1)C=CC(=C2)NC(=O)C3=C(N=CC=C3)SC4=CC=CC=C4,"InChI=1S/C20H16N2O3S/c23-19(22-14-8-9-17-18(13-14)25-12-11-24-17)16-7-4-10-21-20(16)26-15-5-2-1-3-6-15/h1-10,13H,11-12H2,(H,22,23)",OWQONSRFIDEPKX-UHFFFAOYSA-N,C20H16N2O3S,364.0882,-,-,Compound_5985,Spectra_5985
5986,NULL,CAS_RN: NULL,N-[4-(Benzyloxy)phenyl]-4-(3-cyano-2-pyridinyl)tetrahydro-1(2H)-pyrazinecarboxamide,C1CN(CCN1C2=C(C=CC=N2)C#N)C(=O)NC3=CC=C(C=C3)OCC4=CC=CC=C4,"InChI=1S/C24H23N5O2/c25-17-20-7-4-12-26-23(20)28-13-15-29(16-14-28)24(30)27-21-8-10-22(11-9-21)31-18-19-5-2-1-3-6-19/h1-12H,13-16,18H2,(H,27,30)",KYSUOGUUHDNDJO-UHFFFAOYSA-N,C24H23N5O2,413.1852,-,-,Compound_5986,Spectra_5986
5987,NULL,CAS_RN: NULL,N'-(3-Chlorophenyl)cyclohexanecarbohydrazide,C1CCC(CC1)C(=O)NNC2=CC(=CC=C2)Cl,"InChI=1S/C13H17ClN2O/c14-11-7-4-8-12(9-11)15-16-13(17)10-5-2-1-3-6-10/h4,7-10,15H,1-3,5-6H2,(H,16,17)",JJXLOUUHJTWKLK-UHFFFAOYSA-N,C13H17ClN2O,252.1029,-,-,Compound_5987,Spectra_5987
5988,NULL,CAS_RN: NULL,"2-[(3-Phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline",C1CN(CC2=CC=CC=C21)CC3=C(NN=C3)C4=CC=CC=C4,"InChI=1S/C19H19N3/c1-2-7-16(8-3-1)19-18(12-20-21-19)14-22-11-10-15-6-4-5-9-17(15)13-22/h1-9,12H,10-11,13-14H2,(H,20,21)",WKSSKRDWXMSGDH-UHFFFAOYSA-N,C19H19N3,289.1579,DTXSID60384454,DTXSID60384454,Compound_5988,Spectra_5988
5989,NULL,CAS_RN: NULL,2-({[4-(Benzyloxy)anilino]carbonyl}amino)-N-(3-morpholinopropyl)benzamide,C1COCCN1CCCNC(=O)C2=CC=CC=C2NC(=O)NC3=CC=C(C=C3)OCC4=CC=CC=C4,"InChI=1S/C28H32N4O4/c33-27(29-15-6-16-32-17-19-35-20-18-32)25-9-4-5-10-26(25)31-28(34)30-23-11-13-24(14-12-23)36-21-22-7-2-1-3-8-22/h1-5,7-14H,6,15-21H2,(H,29,33)(H2,30,31,34)",OUTSZKAXSRSZIE-UHFFFAOYSA-N,C28H32N4O4,488.2424,-,-,Compound_5989,Spectra_5989
5990,NULL,CAS_RN: NULL,APP-PICA,O=C(N[C@H](C(N)=O)CC1=CC=CC=C1)C2=CN(CCCCC)C3=C2C=CC=C3,"1S/C23H27N3O2/c1-2-3-9-14-26-16-19(18-12-7-8-13-21(18)26)23(28)25-20(22(24)27)15-17-10-5-4-6-11-17/h4-8,10-13,16,20H,2-3,9,14-15H2,1H3,(H2,24,27)(H,25,28)/t20-/m0/s1",JMCYJVVVJOZORS-FQEVSTJZSA-N,C23H27N3O2,377.2103,-,-,Compound_5990,Spectra_5990
5991,NULL,CAS_RN: NULL,"2-{2-[(4-Methoxyphenyl)sulfanyl]ethyl}-5-phenyl-1,3,4-oxadiazole",COC1=CC=C(C=C1)SCCC2=NN=C(O2)C3=CC=CC=C3,"InChI=1S/C17H16N2O2S/c1-20-14-7-9-15(10-8-14)22-12-11-16-18-19-17(21-16)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3",KMLLHYSYPRQBKG-UHFFFAOYSA-N,C17H16N2O2S,312.0932,-,-,Compound_5991,Spectra_5991
5992,NULL,CAS_RN: NULL,2-({2-[Benzyl(2-cyanoethyl)amino]-2-oxoethyl}sulfanyl)acetic acid,C1=CC=C(C=C1)CN(CCC#N)C(=O)CSCC(=O)O,"InChI=1S/C14H16N2O3S/c15-7-4-8-16(9-12-5-2-1-3-6-12)13(17)10-20-11-14(18)19/h1-3,5-6H,4,8-11H2,(H,18,19)",YZPYRUSOXMMHQD-UHFFFAOYSA-N,C14H16N2O3S,292.0882,-,-,Compound_5992,Spectra_5992
5993,NULL,CAS_RN: NULL,Methyl 5-[(2-morpholinophenoxy)sulfonyl]-2-furoate,COC(=O)C1=CC=C(O1)S(=O)(=O)OC2=CC=CC=C2N3CCOCC3,"InChI=1S/C16H17NO7S/c1-21-16(18)14-6-7-15(23-14)25(19,20)24-13-5-3-2-4-12(13)17-8-10-22-11-9-17/h2-7H,8-11H2,1H3",PULIQRMHMHYZON-UHFFFAOYSA-N,C16H17NO7S,367.0726,-,-,Compound_5993,Spectra_5993
5994,NULL,CAS_RN: NULL,MAB-CHMINACA metabolite M1,O=C(NC(C(N)=O)C(C)(C)C)C1=NN(CC2CCC(O)CC2)C3=C1C=CC=C3,"1S/C21H30N4O3/c1-21(2,3)18(19(22)27)23-20(28)17-15-6-4-5-7-16(15)25(24-17)12-13-8-10-14(26)11-9-13/h4-7,13-14,18,26H,8-12H2,1-3H3,(H2,22,27)(H,23,28)",WTNUEUMGTOEHAA-UHFFFAOYSA-N,C21H30N4O3,386.2318,-,-,Compound_5994,Spectra_5994
5995,NULL,CAS_RN: NULL,"1-(2-Morpholinophenyl)dihydro-1H-pyrrole-2,5-dione",C1CC(=O)N(C1=O)C2=CC=CC=C2N3CCOCC3,"InChI=1S/C14H16N2O3/c17-13-5-6-14(18)16(13)12-4-2-1-3-11(12)15-7-9-19-10-8-15/h1-4H,5-10H2",TUZYNWCYROEWKP-UHFFFAOYSA-N,C14H16N2O3,260.1161,-,-,Compound_5995,Spectra_5995
5996,1185889126,CAS_RN: 1185889-12-6,MAB-CHMINACA metabolite M2,CC(C)(C)C(C(=O)O)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3,"InChI=1S/C21H29N3O3/c1-21(2,3)18(20(26)27)22-19(25)17-15-11-7-8-12-16(15)24(23-17)13-14-9-5-4-6-10-14/h7-8,11-12,14,18H,4-6,9-10,13H2,1-3H3,(H,22,25)(H,26,27)/t18-/m1/s1",BDFKDDNZVYVPRC-GOSISDBHSA-N,C21H29N3O3,371.2209,-,-,Compound_5996,Spectra_5996
5997,NULL,CAS_RN: NULL,Ethyl 2-[(2-morpholinoanilino)carbothioyl]hydrazine-1-carboxylate,CCOC(=O)NNC(=S)NC1=CC=CC=C1N2CCOCC2,"InChI=1S/C14H20N4O3S/c1-2-21-14(19)17-16-13(22)15-11-5-3-4-6-12(11)18-7-9-20-10-8-18/h3-6H,2,7-10H2,1H3,(H,17,19)(H2,15,16,22)",NNXVKMBVNQMNDX-UHFFFAOYSA-N,C14H20N4O3S,324.1256,-,-,Compound_5997,Spectra_5997
5998,NULL,CAS_RN: NULL,N'-{[5-(2-Thienyl)-3-pyridinyl]carbonyl}-1-naphthohydrazide,C1=CC=C2C(=C1)C=CC=C2C(=O)NNC(=O)C3=CN=CC(=C3)C4=CC=CS4,"InChI=1S/C21H15N3O2S/c25-20(16-11-15(12-22-13-16)19-9-4-10-27-19)23-24-21(26)18-8-3-6-14-5-1-2-7-17(14)18/h1-13H,(H,23,25)(H,24,26)",ZWIZRHTUHWPVEQ-UHFFFAOYSA-N,C21H15N3O2S,373.0885,-,-,Compound_5998,Spectra_5998
5999,NULL,CAS_RN: NULL,3-[2-(Morpholinomethyl)-1H-pyrrol-1-yl]propanenitrile,C1COCCN1CC2=CC=CN2CCC#N,"InChI=1S/C12H17N3O/c13-4-2-6-15-5-1-3-12(15)11-14-7-9-16-10-8-14/h1,3,5H,2,6-11H2",JXPHFRIWQQNRLV-UHFFFAOYSA-N,C12H17N3O,219.1372,-,-,Compound_5999,Spectra_5999
6000,NULL,CAS_RN: NULL,MAB-CHMINACA metabolite M3,O=C(N[C@H](C(O)=O)C(C)(C)C)C1=NN(CC2CCC(O)CC2)C3=C1C=CC=C3,"1S/C21H29N3O4/c1-21(2,3)18(20(27)28)22-19(26)17-15-6-4-5-7-16(15)24(23-17)12-13-8-10-14(25)11-9-13/h4-7,13-14,18,25H,8-12H2,1-3H3,(H,22,26)(H,27,28)/t13?,14?,18-/m1/s1",HWEQMPAYSNTICF-WTNGLUPJSA-N,C21H29N3O4,387.2158,-,-,Compound_6000,Spectra_6000
6001,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[4-methyl-5-(3-thienylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide",CN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCO3)CC4=CSC=C4,"InChI=1S/C18H18N4O3S2/c1-22-16(8-12-4-7-26-10-12)20-21-18(22)27-11-17(23)19-13-2-3-14-15(9-13)25-6-5-24-14/h2-4,7,9-10H,5-6,8,11H2,1H3,(H,19,23)",FNAUZYLYZCYZRB-UHFFFAOYSA-N,C18H18N4O3S2,402.0820,DTXSID50384544,DTXSID50384544,Compound_6001,Spectra_6001
6002,NULL,CAS_RN: NULL,"N'-[(4-Chlorophenyl)methylene]-2-[5-methyl-7-oxo[1,2,4]triazolo[1,5-a]pyrimidin-4(7H)-yl]acetohydrazide",CC1=CC(=O)N2C(=NC=N2)N1CC(=O)NN=CC3=CC=C(C=C3)Cl,"InChI=1S/C15H13ClN6O2/c1-10-6-14(24)22-15(17-9-19-22)21(10)8-13(23)20-18-7-11-2-4-12(16)5-3-11/h2-7,9H,8H2,1H3,(H,20,23)/b18-7+",JKNDNPOFQUXIQD-CNHKJKLMSA-N,C15H13ClN6O2,344.0789,-,-,Compound_6002,Spectra_6002
6003,NULL,CAS_RN: NULL,"S-(2,6-Dichlorophenyl) morpholine-4-carbothioate",C1COCCN1C(=O)SC2=C(C=CC=C2Cl)Cl,"InChI=1S/C11H11Cl2NO2S/c12-8-2-1-3-9(13)10(8)17-11(15)14-4-6-16-7-5-14/h1-3H,4-7H2",FDMMAJRKUHZFPD-UHFFFAOYSA-N,C11H11Cl2NO2S,290.9888,-,-,Compound_6003,Spectra_6003
6004,NULL,CAS_RN: NULL,3-({[5-Ethyl-3-(4-methoxybenzoyl)-2-thienyl]amino}carbonyl)-2-pyrazinecarboxylic acid,CCC1=CC(=C(S1)NC(=O)C2=NC=CN=C2C(=O)O)C(=O)C3=CC=C(C=C3)OC,"InChI=1S/C20H17N3O5S/c1-3-13-10-14(17(24)11-4-6-12(28-2)7-5-11)19(29-13)23-18(25)15-16(20(26)27)22-9-8-21-15/h4-10H,3H2,1-2H3,(H,23,25)(H,26,27)",CGCYKKSFJUGNFM-UHFFFAOYSA-N,C20H17N3O5S,411.0889,-,-,Compound_6004,Spectra_6004
6005,NULL,CAS_RN: NULL,MAB-CHMINACA metabolite M10,O=C(NC1C(OCC1(C)C)=O)C2=NN(CC3CCCCC3)C4=C2C=CC=C4,"1S/C21H27N3O3/c1-21(2)13-27-20(26)18(21)22-19(25)17-15-10-6-7-11-16(15)24(23-17)12-14-8-4-3-5-9-14/h6-7,10-11,14,18H,3-5,8-9,12-13H2,1-2H3,(H,22,25)",RFCMMGZOXTXBEN-UHFFFAOYSA-N,C21H27N3O3,369.2052,-,-,Compound_6005,Spectra_6005
6006,NULL,CAS_RN: NULL,"N2-(3-Eth-1-ynylphenyl)-3-amino-5-[2-(3,5-dichlorophenyl)diaz-1-enyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide",CC1=C2C(=C(SC2=NC(=C1N=NC3=CC(=CC(=C3)Cl)Cl)C)C(=O)NC4=CC=CC(=C4)C#C)N,"InChI=1S/C24H17Cl2N5OS/c1-4-14-6-5-7-17(8-14)29-23(32)22-20(27)19-12(2)21(13(3)28-24(19)33-22)31-30-18-10-15(25)9-16(26)11-18/h1,5-11H,27H2,2-3H3,(H,29,32)",HAOUANSODLHMTM-UHFFFAOYSA-N,C24H17Cl2N5OS,493.0531,-,-,Compound_6006,Spectra_6006
6007,NULL,CAS_RN: NULL,N-(4-Morpholinobenzyl)-2-thiophenesulfonamide,C1COCCN1C2=CC=C(C=C2)CNS(=O)(=O)C3=CC=CS3,"InChI=1S/C15H18N2O3S2/c18-22(19,15-2-1-11-21-15)16-12-13-3-5-14(6-4-13)17-7-9-20-10-8-17/h1-6,11,16H,7-10,12H2",HJXOFMXJVWXZJR-UHFFFAOYSA-N,C15H18N2O3S2,338.0759,-,-,Compound_6007,Spectra_6007
6008,NULL,CAS_RN: NULL,"4-{5-[(4-Nitrobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pyridine",c1cc(ccc1CSc1nnc(c2ccncc2)o1)N(=O)=O,"InChI=1S/C14H10N4O3S/c19-18(20)12-3-1-10(2-4-12)9-22-14-17-16-13(21-14)11-5-7-15-8-6-11/h1-8H,9H2",UNQNIANBMFBFLI-UHFFFAOYSA-N,C14H10N4O3S,314.0474,-,-,Compound_6008,Spectra_6008
6009,NULL,CAS_RN: NULL,"Ethyl 2-methyl-5-(1-{[2-(trifluoromethyl)phenyl]sulfonyl}-1H-pyrazol-5-yl)-1,3-thiazole-4-carboxylate",CCOC(=O)C1=C(SC(=N1)C)C2=CC=NN2S(=O)(=O)C3=CC=CC=C3C(F)(F)F,"InChI=1S/C17H14F3N3O4S2/c1-3-27-16(24)14-15(28-10(2)22-14)12-8-9-21-23(12)29(25,26)13-7-5-4-6-11(13)17(18,19)20/h4-9H,3H2,1-2H3",LRONKEKIVVEMDE-UHFFFAOYSA-N,C17H14F3N3O4S2,445.0378,-,-,Compound_6009,Spectra_6009
6010,NULL,CAS_RN: NULL,N'-[2-(3-Methoxyphenyl)acetyl]-5-methyl-3-phenyl-4-isoxazolecarbohydrazide,CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NNC(=O)CC3=CC(=CC=C3)OC,"InChI=1S/C20H19N3O4/c1-13-18(19(23-27-13)15-8-4-3-5-9-15)20(25)22-21-17(24)12-14-7-6-10-16(11-14)26-2/h3-11H,12H2,1-2H3,(H,21,24)(H,22,25)",PWGYPYZWSGKERE-UHFFFAOYSA-N,C20H19N3O4,365.1376,-,-,Compound_6010,Spectra_6010
6011,NULL,CAS_RN: NULL,"tert-Butyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepane-1-carboxylate",CC(C)(C)OC(=O)N1CCCN(CC1)S(=O)(=O)C2=CC=CC3=NSN=C32,"InChI=1S/C16H22N4O4S2/c1-16(2,3)24-15(21)19-8-5-9-20(11-10-19)26(22,23)13-7-4-6-12-14(13)18-25-17-12/h4,6-7H,5,8-11H2,1-3H3",HCBUAINOFGOILU-UHFFFAOYSA-N,C16H22N4O4S2,398.1082,-,-,Compound_6011,Spectra_6011
6012,NULL,CAS_RN: NULL,"1-[2-({[3-(Trifluoromethyl)benzyl]sulfonyl}methyl)-1,3-thiazol-4-yl]ethan-1-one",CC(=O)C1=CSC(=N1)CS(=O)(=O)CC2=CC(=CC=C2)C(F)(F)F,"InChI=1S/C14H12F3NO3S2/c1-9(19)12-6-22-13(18-12)8-23(20,21)7-10-3-2-4-11(5-10)14(15,16)17/h2-6H,7-8H2,1H3",CBBNBFUYBPUXFB-UHFFFAOYSA-N,C14H12F3NO3S2,363.0211,-,-,Compound_6012,Spectra_6012
6013,NULL,CAS_RN: NULL,"Ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate",CCOC(=O)C1=C(N2CCN=C2S1)C,"InChI=1S/C9H12N2O2S/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7/h3-5H2,1-2H3",LYDCZKDPCCSYDX-UHFFFAOYSA-N,C9H12N2O2S,212.0619,-,-,Compound_6013,Spectra_6013
6014,NULL,CAS_RN: NULL,"O1-(2,2-Dimethylpropanoyl)-2-[(4-chlorophenyl)sulfonyl]ethanehydroximamide",CC(C)(C)C(=O)ON=C(CS(=O)(=O)C1=CC=C(C=C1)Cl)N,"InChI=1S/C13H17ClN2O4S/c1-13(2,3)12(17)20-16-11(15)8-21(18,19)10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H2,15,16)",HIZZZPCFLBKUDW-UHFFFAOYSA-N,C13H17ClN2O4S,332.0598,-,-,Compound_6014,Spectra_6014
6015,NULL,CAS_RN: NULL,N'-Hydroxy-2-(1-naphthyl)ethanimidamide,C1=CC=C2C(=C1)C=CC=C2CC(=NO)N,"InChI=1S/C12H12N2O/c13-12(14-15)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,15H,8H2,(H2,13,14)",NWWCOKUDFCFADE-UHFFFAOYSA-N,C12H12N2O,200.0950,-,-,Compound_6015,Spectra_6015
6016,NULL,CAS_RN: NULL,"2-{[5-(tert-Butyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-nitrophenyl)ethan-1-one",CC(C)(C)c1nc(n[nH]1)SCC(=O)c1ccc(cc1)N(=O)=O,"InChI=1S/C14H16N4O3S/c1-14(2,3)12-15-13(17-16-12)22-8-11(19)9-4-6-10(7-5-9)18(20)21/h4-7H,8H2,1-3H3,(H,15,16,17)",MNXKGKUODNPQSB-UHFFFAOYSA-N,C14H16N4O3S,320.0943,-,-,Compound_6016,Spectra_6016
6017,NULL,CAS_RN: NULL,4-Chloro-N-[2-methyl-1-(3-morpholinopropyl)-5-phenyl-1H-pyrrol-3-yl]benzamide,CC1=C(C=C(N1CCCN2CCOCC2)C3=CC=CC=C3)NC(=O)C4=CC=C(C=C4)Cl,"InChI=1S/C25H28ClN3O2/c1-19-23(27-25(30)21-8-10-22(26)11-9-21)18-24(20-6-3-2-4-7-20)29(19)13-5-12-28-14-16-31-17-15-28/h2-4,6-11,18H,5,12-17H2,1H3,(H,27,30)",VLSNYBLVJBUKPE-UHFFFAOYSA-N,C25H28ClN3O2,437.1870,-,-,Compound_6017,Spectra_6017
6018,NULL,CAS_RN: NULL,"5-(1,3-Benzodioxol-5-yl)-3-[(2-{[3-(trifluoromethyl)benzyl]thio}ethyl)amino]cyclohex-2-en-1-one",C1C(CC(=O)C=C1NCCSCC2=CC(=CC=C2)C(F)(F)F)C3=CC4=C(C=C3)OCO4,"InChI=1S/C23H22F3NO3S/c24-23(25,26)18-3-1-2-15(8-18)13-31-7-6-27-19-9-17(10-20(28)12-19)16-4-5-21-22(11-16)30-14-29-21/h1-5,8,11-12,17,27H,6-7,9-10,13-14H2",VACBLZYETQTWCE-UHFFFAOYSA-N,C23H22F3NO3S,449.1272,-,-,Compound_6018,Spectra_6018
6019,NULL,CAS_RN: NULL,N-(4-Methoxyphenyl)-2-{4-[4-(trifluoromethyl)phenoxy]phenoxy}propanamide,CC(C(=O)NC1=CC=C(C=C1)OC)OC2=CC=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F,"InChI=1S/C23H20F3NO4/c1-15(22(28)27-17-5-9-18(29-2)10-6-17)30-19-11-13-21(14-12-19)31-20-7-3-16(4-8-20)23(24,25)26/h3-15H,1-2H3,(H,27,28)",CNGDXWNKGKXAJX-UHFFFAOYSA-N,C23H20F3NO4,431.1344,-,-,Compound_6019,Spectra_6019
6020,NULL,CAS_RN: NULL,N-[4-(2-{4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazino}-2-oxoethoxy)phenyl]acetamide,CC(=O)NC1=CC=C(C=C1)OCC(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)Cl,"InChI=1S/C20H20ClF3N4O3/c1-13(29)26-15-2-4-16(5-3-15)31-12-18(30)27-6-8-28(9-7-27)19-17(21)10-14(11-25-19)20(22,23)24/h2-5,10-11H,6-9,12H2,1H3,(H,26,29)",AGPPVIWKMZOMLZ-UHFFFAOYSA-N,C20H20ClF3N4O3,456.1176,-,-,Compound_6020,Spectra_6020
6021,NULL,CAS_RN: NULL,"N-[2,6-Bis(diethylamino)pyridin-3-yl]cyclohexanecarboxamide",CCN(CC)C1=NC(=C(C=C1)NC(=O)C2CCCCC2)N(CC)CC,"InChI=1S/C20H34N4O/c1-5-23(6-2)18-15-14-17(19(22-18)24(7-3)8-4)21-20(25)16-12-10-9-11-13-16/h14-16H,5-13H2,1-4H3,(H,21,25)",VQJBUZXJGOTJOK-UHFFFAOYSA-N,C20H34N4O,346.2733,-,-,Compound_6021,Spectra_6021
6022,NULL,CAS_RN: NULL,[5-(tert-Butyl)-2-thienyl](1-pyrrolidinyl)methanone,CC(C)(C)C1=CC=C(S1)C(=O)N2CCCC2,"InChI=1S/C13H19NOS/c1-13(2,3)11-7-6-10(16-11)12(15)14-8-4-5-9-14/h6-7H,4-5,8-9H2,1-3H3",NMXUYRLEYFWAEC-UHFFFAOYSA-N,C13H19NOS,237.1187,-,-,Compound_6022,Spectra_6022
6023,NULL,CAS_RN: NULL,N'-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-(methylsulfonyl)methanesulfonohydrazide,CS(=O)(=O)CS(=O)(=O)NNC1=C(C=C(C=N1)C(F)(F)F)Cl,"InChI=1S/C8H9ClF3N3O4S2/c1-20(16,17)4-21(18,19)15-14-7-6(9)2-5(3-13-7)8(10,11)12/h2-3,15H,4H2,1H3,(H,13,14)",LDVDLOGFEWDJDZ-UHFFFAOYSA-N,C8H9ClF3N3O4S2,366.9675,-,-,Compound_6023,Spectra_6023
6024,NULL,CAS_RN: NULL,"O1-[3-(Trifluoromethyl)benzoyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanehydroximamide",C1=CC(=CC(=C1)C(F)(F)F)C(=O)ON=C(COC2=CC=C(C=C2)C3=NN=CO3)N,"InChI=1S/C18H13F3N4O4/c19-18(20,21)13-3-1-2-12(8-13)17(26)29-25-15(22)9-27-14-6-4-11(5-7-14)16-24-23-10-28-16/h1-8,10H,9H2,(H2,22,25)",LCAZUWZHJPAROQ-UHFFFAOYSA-N,C18H13F3N4O4,406.0889,-,-,Compound_6024,Spectra_6024
6025,NULL,CAS_RN: NULL,"N'-[(2,2-dimethylpropanoyl)oxy]-6-(ethylthio)pyridine-3-carboximidamide",CCSC1=NC=C(C=C1)C(=NOC(=O)C(C)(C)C)N,"InChI=1S/C13H19N3O2S/c1-5-19-10-7-6-9(8-15-10)11(14)16-18-12(17)13(2,3)4/h6-8H,5H2,1-4H3,(H2,14,16)",XHKHJJOFSYNUMA-UHFFFAOYSA-N,C13H19N3O2S,281.1198,-,-,Compound_6025,Spectra_6025
6026,NULL,CAS_RN: NULL,3-(Dimethylamino)-N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide,CN(C)c1cc(cnc1/C(=N/O)/N)C(F)(F)F,"InChI=1S/C9H11F3N4O/c1-16(2)6-3-5(9(10,11)12)4-14-7(6)8(13)15-17/h3-4,17H,1-2H3,(H2,13,15)",SPPWJOALCFKKJT-UHFFFAOYSA-N,C9H11F3N4O,248.0885,-,-,Compound_6026,Spectra_6026
6027,NULL,CAS_RN: NULL,"1,3-Dimethyl-4-{[5-(methylthio)-2-thienyl]methylidene}-4,5-dihydro-1H-pyrazol-5-one",CC1=NN(C(=O)C1=CC2=CC=C(S2)SC)C,"InChI=1S/C11H12N2OS2/c1-7-9(11(14)13(2)12-7)6-8-4-5-10(15-3)16-8/h4-6H,1-3H3/b9-6-",ULISMHXMJFEXBU-TWGQIWQCSA-N,C11H12N2OS2,252.0391,-,-,Compound_6027,Spectra_6027
6028,NULL,CAS_RN: NULL,"4-[4-(Trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-c]pyridine",C1CN=C(C2=C1SC=C2)C3=CC=C(C=C3)OC(F)(F)F,"InChI=1S/C14H10F3NOS/c15-14(16,17)19-10-3-1-9(2-4-10)13-11-6-8-20-12(11)5-7-18-13/h1-4,6,8H,5,7H2",CPODZMYXMWDERY-UHFFFAOYSA-N,C14H10F3NOS,297.0435,-,-,Compound_6028,Spectra_6028
6029,NULL,CAS_RN: NULL,MAB-CHMINACA metabolite M11,O=C(NC(C(N)=O)C(C)(C)CO)C1=NN(CC2CCC(O)CC2)C3=C1C=CC=C3,"1S/C21H30N4O4/c1-21(2,12-26)18(19(22)28)23-20(29)17-15-5-3-4-6-16(15)25(24-17)11-13-7-9-14(27)10-8-13/h3-6,13-14,18,26-27H,7-12H2,1-2H3,(H2,22,28)(H,23,29)",MMWWZPQJJXIPQB-UHFFFAOYSA-N,C21H30N4O4,402.2267,-,-,Compound_6029,Spectra_6029
6030,NULL,CAS_RN: NULL,"N-(3,5-Dimethyl-4-isoxazolyl)-N'-(1,2,3,4-tetrahydro-1-naphthalenyl)urea",CC1=C(C(=NO1)C)NC(=O)NC2CCCC3=CC=CC=C23,"InChI=1S/C16H19N3O2/c1-10-15(11(2)21-19-10)18-16(20)17-14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,14H,5,7,9H2,1-2H3,(H2,17,18,20)",FOXDGUCLVOOYFN-UHFFFAOYSA-N,C16H19N3O2,285.1477,-,-,Compound_6030,Spectra_6030
6031,NULL,CAS_RN: NULL,"1,2-Dimethyl-N-[4-(2-thienyl)benzyl]-1H-imidazole-4-sulfonamide",CC1=NC(=CN1C)S(=O)(=O)NCC2=CC=C(C=C2)C3=CC=CS3,"InChI=1S/C16H17N3O2S2/c1-12-18-16(11-19(12)2)23(20,21)17-10-13-5-7-14(8-6-13)15-4-3-9-22-15/h3-9,11,17H,10H2,1-2H3",FACOKZHFCKQXOI-UHFFFAOYSA-N,C16H17N3O2S2,347.0762,-,-,Compound_6031,Spectra_6031
6032,NULL,CAS_RN: NULL,AB-FUBINACA metabolite 2B,O=C(NC(C(N)=O)C(C)C(O)=O)C1=NN(CC2=CC=C(F)C=C2)C3=C1C=CC=C3,"InChI=1S/C20H19FN4O4/c1-11(20(28)29)16(18(22)26)23-19(27)17-14-4-2-3-5-15(14)25(24-17)10-12-6-8-13(21)9-7-12/h2-9,11,16H,10H2,1H3,(H2,22,26)(H,23,27)(H,28,29)",NEZYQTIODXEXMK-UHFFFAOYSA-N,C20H19FN4O4,398.1390,-,-,Compound_6032,Spectra_6032
6033,NULL,CAS_RN: NULL,"N-[2-(2-Pyridinyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide",C1COC2=C(C=C(C=C2)S(=O)(=O)NCCC3=CC=CC=N3)OC1,"InChI=1S/C16H18N2O4S/c19-23(20,18-9-7-13-4-1-2-8-17-13)14-5-6-15-16(12-14)22-11-3-10-21-15/h1-2,4-6,8,12,18H,3,7,9-11H2",HZSBVOFCUNIENO-UHFFFAOYSA-N,C16H18N2O4S,334.0987,-,-,Compound_6033,Spectra_6033
6034,NULL,CAS_RN: NULL,"2,2-Dimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-6-chromanesulfonamide",CC1(CCC2=C(O1)C=CC(=C2)S(=O)(=O)NCC3=CSC(=N3)C4=CC=CS4)C,"InChI=1S/C19H20N2O3S3/c1-19(2)8-7-13-10-15(5-6-16(13)24-19)27(22,23)20-11-14-12-26-18(21-14)17-4-3-9-25-17/h3-6,9-10,12,20H,7-8,11H2,1-2H3",DJMGTABINSQTQM-UHFFFAOYSA-N,C19H20N2O3S3,420.0636,-,-,Compound_6034,Spectra_6034
6035,NULL,CAS_RN: NULL,"2,4-Bis[(4-fluorophenyl)methylene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one",CN1C2CCC1C(=CC3=CC=C(C=C3)F)C(=O)C2=CC4=CC=C(C=C4)F,"InChI=1S/C22H19F2NO/c1-25-20-10-11-21(25)19(13-15-4-8-17(24)9-5-15)22(26)18(20)12-14-2-6-16(23)7-3-14/h2-9,12-13,20-21H,10-11H2,1H3/b18-12-,19-13+",YNDPKLQENDQLRZ-MGYAYREDSA-N,C22H19F2NO,351.1435,-,-,Compound_6035,Spectra_6035
6036,NULL,CAS_RN: NULL,"3',4'-Tetramethylene-α-pyrrolidinovalerophenone",CCCC(C(=O)c1ccc2c(c1)CCCC2)N3CCCC3.Cl,"InChI=1S/C19H27NO.ClH/c1-2-7-18(20-12-5-6-13-20)19(21)17-11-10-15-8-3-4-9-16(15)14-17;/h10-11,14,18H,2-9,12-13H2,1H3;1H",HQTVKOXJEWJLCW-UHFFFAOYSA-N,C19H27NO.ClH,321.1859,-,-,Compound_6036,Spectra_6036
6037,NULL,CAS_RN: NULL,"N-(3,4-Dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide",CC1=CC(=NN1C)C(=O)NCC2=CC3=C(C=C2)OCCCO3,"InChI=1S/C16H19N3O3/c1-11-8-13(18-19(11)2)16(20)17-10-12-4-5-14-15(9-12)22-7-3-6-21-14/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,17,20)",UAABHCKZKFRIEE-UHFFFAOYSA-N,C16H19N3O3,301.1426,-,-,Compound_6037,Spectra_6037
6038,NULL,CAS_RN: NULL,"3',4'-Tetramethylene-α-pyrrolidinobutiophenone",O=C(C(CC)N1CCCC1)C2=CC3=C(C=C2)CCCC3.Cl ,"InChI=1S/C18H25NO.ClH/c1-2-17(19-11-5-6-12-19)18(20)16-10-9-14-7-3-4-8-15(14)13-16;/h9-10,13,17H,2-8,11-12H2,1H3;1H",IAWVJFOPYFQBMV-UHFFFAOYSA-N,C18H25NO.ClH,307.1703,-,-,Compound_6038,Spectra_6038
6039,NULL,CAS_RN: NULL,"Diethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-2,3-dihydro-7H-pyrido[2,1-b][1,3]thiazole-6,8-dicarboxylate",CCOC(=O)C1=C(N2C(=C(C1C3=CC=CC=C3)C(=O)OCC)SC(=CC4=CC=CC=C4)C2=O)N,"InChI=1S/C26H24N2O5S/c1-3-32-25(30)20-19(17-13-9-6-10-14-17)21(26(31)33-4-2)24-28(22(20)27)23(29)18(34-24)15-16-11-7-5-8-12-16/h5-15,19H,3-4,27H2,1-2H3/b18-15-",PHFSXCSUCQEIDH-SDXDJHTJSA-N,C26H24N2O5S,476.1406,-,-,Compound_6039,Spectra_6039
6040,NULL,CAS_RN: NULL,"3',4'-Trimethylene-α-pyrrolidinobutiophenone",O=C(C(CC)N1CCCC1)C2=CC(CCC3)=C3C=C2.Cl ,"InChI=1S/C17H23NO.ClH/c1-2-16(18-10-3-4-11-18)17(19)15-9-8-13-6-5-7-14(13)12-15;/h8-9,12,16H,2-7,10-11H2,1H3;1H",WAGCLBVVSUGTLP-UHFFFAOYSA-N,C17H23NO.ClH,293.1546,-,-,Compound_6040,Spectra_6040
6041,NULL,CAS_RN: NULL,4-Acetoxy MET,CCN(C)CCC1=CNC2=C1C(=CC=C2)OC(=O)C,"InChI=1S/C15H20N2O2/c1-4-17(3)9-8-12-10-16-13-6-5-7-14(15(12)13)19-11(2)18/h5-7,10,16H,4,8-9H2,1-3H3",OMDKHOOGGJRLLX-UHFFFAOYSA-N,C15H20N2O2,260.1525,-,-,Compound_6041,Spectra_6041
6042,NULL,CAS_RN: NULL,5-Fluoro AMB metabolite 7,O=C(N[C@H](C(O)=O)C(C)C)C1=NN(CCCCCF)C2=CC=CC=C21 ,"1S/C18H24FN3O3/c1-12(2)15(18(24)25)20-17(23)16-13-8-4-5-9-14(13)22(21-16)11-7-3-6-10-19/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H,20,23)(H,24,25)/t15-/m0/s1",FGTPKIQXNMGJLF-HNNXBMFYSA-N,C18H24FN3O3,349.1802,-,-,Compound_6042,Spectra_6042
6043,54906228,CAS_RN: 54906-22-8,"Spiro-(1,3-dioxane-2,3'-indolin)-2'-one",C1CN(CCC12NC(=O)C3=CC=CC=C3O2)CC4=CC=CC=C4,"InChI=1S/C19H20N2O2/c22-18-16-8-4-5-9-17(16)23-19(20-18)10-12-21(13-11-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,22)",NMFAHOKVZJFMHP-UHFFFAOYSA-N,C19H20N2O2,308.1525,-,-,Compound_6043,Spectra_6043
6044,NULL,CAS_RN: NULL,2-(4-Methoxybenzylidene)quinuclidin-3-one,COC1=CC=C(C=C1)C=C2C(=O)C3CCN2CC3,"InChI=1S/C15H17NO2/c1-18-13-4-2-11(3-5-13)10-14-15(17)12-6-8-16(14)9-7-12/h2-5,10,12H,6-9H2,1H3/b14-10+",DGCCLZXEXPYXMT-GXDHUFHOSA-N,C15H17NO2,243.1259,-,-,Compound_6044,Spectra_6044
6045,NULL,CAS_RN: NULL,"2,5-Dimethyl-3-[4-(trifluoromethyl)phenyl]-7-{[4-(trifluoromethyl)phenyl]methylene}-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine",CN1CC2C(N(N=C2C(=CC3=CC=C(C=C3)C(F)(F)F)C1)C)C4=CC=C(C=C4)C(F)(F)F,"InChI=1S/C23H21F6N3/c1-31-12-16(11-14-3-7-17(8-4-14)22(24,25)26)20-19(13-31)21(32(2)30-20)15-5-9-18(10-6-15)23(27,28)29/h3-11,19,21H,12-13H2,1-2H3/b16-11+",KHYACKNGUMLYGX-LFIBNONCSA-N,C23H21F6N3,453.1640,-,-,Compound_6045,Spectra_6045
6046,NULL,CAS_RN: NULL,"3',4'-Trimethylene-α-pyrrolidinovalerophenone",CCCC(N1CCCC1)C(C2=CC(CCC3)=C3C=C2)=O.Cl,"InChI=1S/C18H25NO.ClH/c1-2-6-17(19-11-3-4-12-19)18(20)16-10-9-14-7-5-8-15(14)13-16;/h9-10,13,17H,2-8,11-12H2,1H3;1H",WEBKLMYOQYJSND-UHFFFAOYSA-N,C18H25NO.ClH,307.1703,-,-,Compound_6046,Spectra_6046
6047,142564623,CAS_RN: 142564-62-3,2-[1-(2-Pyridyl)ethylidene]hydrazine-1-carbothioamide,CC(=NNC(=S)N)C1=CC=CC=N1,"InChI=1S/C8H10N4S/c1-6(11-12-8(9)13)7-4-2-3-5-10-7/h2-5H,1H3,(H3,9,12,13)/b11-6+",RIFVPOHZBSIFRL-IZZDOVSWSA-N,C8H10N4S,194.0626,-,-,Compound_6047,Spectra_6047
6048,NULL,CAS_RN: NULL,25C-NB3OMe,COC1=CC=CC(=C1)CNCCC2=CC(=C(C=C2OC)Cl)OC,"InChI=1S/C18H22ClNO3/c1-21-15-6-4-5-13(9-15)12-20-8-7-14-10-18(23-3)16(19)11-17(14)22-2/h4-6,9-11,20H,7-8,12H2,1-3H3",CSLNJUOCJZCEIR-UHFFFAOYSA-N,C18H22ClNO3,335.1288,-,-,Compound_6048,Spectra_6048
6049,NULL,CAS_RN: NULL,N-[2-(1-Benzothiophen-3-yl)ethyl]-N'-(4-chlorophenyl)thiourea,C1=CC=C2C(=C1)C(=CS2)CCNC(=S)NC3=CC=C(C=C3)Cl,"InChI=1S/C17H15ClN2S2/c18-13-5-7-14(8-6-13)20-17(21)19-10-9-12-11-22-16-4-2-1-3-15(12)16/h1-8,11H,9-10H2,(H2,19,20,21)",OPZSZJBWLQNFNZ-UHFFFAOYSA-N,C17H15ClN2S2,346.0365,-,-,Compound_6049,Spectra_6049
6050,NULL,CAS_RN: NULL,N-Methyl-2-phenylpropan-1-amine,CC(CNC)C1=CC=CC=C1,"InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",AUFSOOYCQYDGES-UHFFFAOYSA-N,C10H15N,149.1204,-,-,Compound_6050,Spectra_6050
6051,NULL,CAS_RN: NULL,"5-[(2-Thienylmethyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione",C1=CSC(=C1)CNC2=NNC(=S)S2,"InChI=1S/C7H7N3S3/c11-7-10-9-6(13-7)8-4-5-2-1-3-12-5/h1-3H,4H2,(H,8,9)(H,10,11)",MPSGCOIDZLKDBU-UHFFFAOYSA-N,C7H7N3S3,228.9802,-,-,Compound_6051,Spectra_6051
6052,NULL,CAS_RN: NULL,"2-(1,3-Benzothiazol-2-ylthio)ethyl N-(4-chlorophenyl)carbamate",C1=CC=C2C(=C1)N=C(S2)SCCOC(=O)NC3=CC=C(C=C3)Cl,"InChI=1S/C16H13ClN2O2S2/c17-11-5-7-12(8-6-11)18-15(20)21-9-10-22-16-19-13-3-1-2-4-14(13)23-16/h1-8H,9-10H2,(H,18,20)",ZKJALWCKLCBUBM-UHFFFAOYSA-N,C16H13ClN2O2S2,364.0107,-,-,Compound_6052,Spectra_6052
6053,NULL,CAS_RN: NULL,4-EA-NBOMe,CCc1ccc(cc1)CC(C)NCc2ccccc2OC,"InChI=1S/C19H25NO/c1-4-16-9-11-17(12-10-16)13-15(2)20-14-18-7-5-6-8-19(18)21-3/h5-12,15,20H,4,13-14H2,1-3H3",WWWBFWRUWWKJIJ-UHFFFAOYSA-N,C19H25NO,283.1936,-,-,Compound_6053,Spectra_6053
6054,NULL,CAS_RN: NULL,"N-(2,5-Dimethylphenyl)-N'-(2,6-dimethylphenyl)thiourea",CC1=CC(=C(C=C1)C)NC(=S)NC2=C(C=CC=C2C)C,"InChI=1S/C17H20N2S/c1-11-8-9-12(2)15(10-11)18-17(20)19-16-13(3)6-5-7-14(16)4/h5-10H,1-4H3,(H2,18,19,20)",ITIROEBUQUCNFY-UHFFFAOYSA-N,C17H20N2S,284.1347,-,-,Compound_6054,Spectra_6054
6055,NULL,CAS_RN: NULL,(+/-)-threo-Isopropylphenidate,CC(C)OC(=O)C(C1CCCCN1)C2=CC=CC=C2,"InChI=1S/C16H23NO2/c1-12(2)19-16(18)15(13-8-4-3-5-9-13)14-10-6-7-11-17-14/h3-5,8-9,12,14-15,17H,6-7,10-11H2,1-2H3",AZVPADMEIMLODT-UHFFFAOYSA-N,C16H23NO2,261.1729,-,-,Compound_6055,Spectra_6055
6056,NULL,CAS_RN: NULL,5-Butyl-2-(4-chlorophenyl)-6-(methoxymethyl)pyrimidin-4-ol,CCCCC1=C(NC(=NC1=O)C2=CC=C(C=C2)Cl)COC,"InChI=1S/C16H19ClN2O2/c1-3-4-5-13-14(10-21-2)18-15(19-16(13)20)11-6-8-12(17)9-7-11/h6-9H,3-5,10H2,1-2H3,(H,18,19,20)",OQPFUQVQSWUATL-UHFFFAOYSA-N,C16H19ClN2O2,306.1135,-,-,Compound_6056,Spectra_6056
6057,NULL,CAS_RN: NULL,1-{[{[Amino(imino)methyl]amino}(imino)methyl]amino}-2-bromo-4-fluorobenzene,C1=CC(=C(C=C1F)Br)N=C(N)N=C(N)N,"InChI=1S/C8H9BrFN5/c9-5-3-4(10)1-2-6(5)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)",XSINWFLWLWSRES-UHFFFAOYSA-N,C8H9BrFN5,273.0025,-,-,Compound_6057,Spectra_6057
6058,NULL,CAS_RN: NULL,"5-[3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]-1,3,4-oxadiazol-2-amine",C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)C4=NN=C(O4)N,"InChI=1S/C17H12ClN5O/c18-12-8-6-11(7-9-12)15-14(16-20-21-17(19)24-16)10-23(22-15)13-4-2-1-3-5-13/h1-10H,(H2,19,21)",UNFDCRIDJOHUHP-UHFFFAOYSA-N,C17H12ClN5O,337.0730,-,-,Compound_6058,Spectra_6058
6059,NULL,CAS_RN: NULL,MDMB-CHMCZCA,CC(C)(C)C(C(=O)OC)NC(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C32)CC4CCCCC4,"InChI=1S/C27H34N2O3/c1-27(2,3)24(26(31)32-4)28-25(30)19-14-15-23-21(16-19)20-12-8-9-13-22(20)29(23)17-18-10-6-5-7-11-18/h8-9,12-16,18,24H,5-7,10-11,17H2,1-4H3,(H,28,30)/t24-/m1/s1",FAWVRKNYDPKTDZ-XMMPIXPASA-N,C27H34N2O3,434.2569,-,-,Compound_6059,Spectra_6059
6060,NULL,CAS_RN: NULL,N-(1-Allylcyclohexyl)-N-phenethylamine,C=CCC1(CCCCC1)NCCC2=CC=CC=C2,"InChI=1S/C17H25N/c1-2-12-17(13-7-4-8-14-17)18-15-11-16-9-5-3-6-10-16/h2-3,5-6,9-10,18H,1,4,7-8,11-15H2",UMCZASJYJMNHFL-UHFFFAOYSA-N,C17H25N,243.1987,-,-,Compound_6060,Spectra_6060
6061,NULL,CAS_RN: NULL,AH 8533,CN(C)C1(CCCCC1)CNC(=O)C2=CC=CC=C2Cl,"InChI=1S/C16H23ClN2O/c1-19(2)16(10-6-3-7-11-16)12-18-15(20)13-8-4-5-9-14(13)17/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,18,20)",ZEXNERUNUXHAFO-UHFFFAOYSA-N,C16H23ClN2O,294.1499,-,-,Compound_6061,Spectra_6061
6062,NULL,CAS_RN: NULL,25H-NB4OMe,COC1=CC=C(C=C1)CNCCC2=C(C=CC(=C2)OC)OC,"InChI=1S/C18H23NO3/c1-20-16-6-4-14(5-7-16)13-19-11-10-15-12-17(21-2)8-9-18(15)22-3/h4-9,12,19H,10-11,13H2,1-3H3",RIQSJIKRFRLJRV-UHFFFAOYSA-N,C18H23NO3,301.1678,-,-,Compound_6062,Spectra_6062
6063,NULL,CAS_RN: NULL,4-[2-(2-Thienyl)-4-quinolyl]morpholine,C1COCCN1C2=CC(=NC3=CC=CC=C32)C4=CC=CS4,"InChI=1S/C17H16N2OS/c1-2-5-14-13(4-1)16(19-7-9-20-10-8-19)12-15(18-14)17-6-3-11-21-17/h1-6,11-12H,7-10H2",PAMYOMQUPSCXST-UHFFFAOYSA-N,C17H16N2OS,296.0983,-,-,Compound_6063,Spectra_6063
6064,41805009,CAS_RN: 41805-00-9,AH 8529,CN(C)C1(CCCCC1)CNC(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C16H23ClN2O/c1-19(2)16(10-4-3-5-11-16)12-18-15(20)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H,18,20)",NROYLFLWMSYSMA-UHFFFAOYSA-N,C16H23ClN2O,294.1499,-,-,Compound_6064,Spectra_6064
6065,NULL,CAS_RN: NULL,"3',4'-Methylenedioxy-N-isopropylaminocathinone",O=C(C(C)NC(C)C)C1=CC=C(OCO2)C2=C1.Cl ,"1S/C13H17NO3.ClH/c1-8(2)14-9(3)13(15)10-4-5-11-12(6-10)17-7-16-11;/h4-6,8-9,14H,7H2,1-3H3;1H",HWTCYWAHKCLKCN-UHFFFAOYSA-N,C13H17NO3.ClH,271.0975,-,-,Compound_6065,Spectra_6065
6066,NULL,CAS_RN: NULL,"3',4'-Methylenedioxy-N-propylaminocathinone",O=C(C(C)NCCC)C1=CC=C(OCO2)C2=C1.Cl ,"1S/C13H17NO3.ClH/c1-3-6-14-9(2)13(15)10-4-5-11-12(7-10)17-8-16-11;/h4-5,7,9,14H,3,6,8H2,1-2H3;1H",DIZBSIJAUJGANF-UHFFFAOYSA-N,C13H17NO3.ClH,271.0975,-,-,Compound_6066,Spectra_6066
6067,NULL,CAS_RN: NULL,4-Chloro-N-isopropylcathinone,CC(C)NC(C)C(=O)C1=CC=C(C=C1)Cl,"InChI=1S/C12H16ClNO/c1-8(2)14-9(3)12(15)10-4-6-11(13)7-5-10/h4-9,14H,1-3H3",AZTFYJYLDIQSAG-UHFFFAOYSA-N,C12H16ClNO,225.0920,-,-,Compound_6067,Spectra_6067
6068,NULL,CAS_RN: NULL,3-Fluorofentanyl,CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC(=CC=C3)F,"InChI=1S/C22H27FN2O/c1-2-22(26)25(21-10-6-9-19(23)17-21)20-12-15-24(16-13-20)14-11-18-7-4-3-5-8-18/h3-10,17,20H,2,11-16H2,1H3",SLTQVWMQISKVDN-UHFFFAOYSA-N,C22H27FN2O,354.2107,-,-,Compound_6068,Spectra_6068
6069,NULL,CAS_RN: NULL,W-19,C1CCN(C(=NS(=O)(=O)C2=CC=C(C=C2)Cl)C1)CCC3=CC=C(C=C3)N,"InChI=1S/C19H22ClN3O2S/c20-16-6-10-18(11-7-16)26(24,25)22-19-3-1-2-13-23(19)14-12-15-4-8-17(21)9-5-15/h4-11H,1-3,12-14,21H2/b22-19+",LPAZQXGIOLCCTG-ZBJSNUHESA-N,C19H22ClN3O2S,391.1121,-,-,Compound_6069,Spectra_6069
6070,NULL,CAS_RN: NULL,25B-NB4OMe,COC1=CC=C(C=C1)CNCCC2=CC(=C(C=C2OC)Br)OC,"InChI=1S/C18H22BrNO3/c1-21-15-6-4-13(5-7-15)12-20-9-8-14-10-18(23-3)16(19)11-17(14)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3",FSHVGXBAVZIZCK-UHFFFAOYSA-N,C18H22BrNO3,379.0783,-,-,Compound_6070,Spectra_6070
6071,NULL,CAS_RN: NULL,Deschloro W-19,O=S(/N=C1CCCCN/1CCC2=CC=C(N)C=C2)(C3=CC=CC=C3)=O.Cl ,"InChI=1S/C19H23N3O2S.ClH/c20-17-11-9-16(10-12-17)13-15-22-14-5-4-8-19(22)21-25(23,24)18-6-2-1-3-7-18;/h1-3,6-7,9-12H,4-5,8,13-15,20H2;1H/b21-19-;",PTTPTGFSUZVXII-WQGAEACMSA-N,C19H23N3O2S.ClH,393.1278,-,-,Compound_6071,Spectra_6071
6072,NULL,CAS_RN: NULL,25P-NBOMe,CCCC1=CC(=C(C=C1OC)CCNCC2=CC=CC=C2OC)OC,"InChI=1S/C21H29NO3/c1-5-8-16-13-21(25-4)17(14-20(16)24-3)11-12-22-15-18-9-6-7-10-19(18)23-2/h6-7,9-10,13-14,22H,5,8,11-12,15H2,1-4H3",QHEBYIJRKGDFGH-UHFFFAOYSA-N,C21H29NO3,343.2147,-,-,Compound_6072,Spectra_6072
6073,NULL,CAS_RN: NULL,"2,3-Ethylone isomer",O=C(C(C)NCC)C1=C(OCO2)C2=CC=C1.Cl ,"InChI=1S/C12H15NO3.ClH/c1-3-13-8(2)11(14)9-5-4-6-10-12(9)16-7-15-10;/h4-6,8,13H,3,7H2,1-2H3;1H",NBKLIAKMVVIVEL-UHFFFAOYSA-N,C12H15NO3.ClH,257.0819,-,-,Compound_6073,Spectra_6073
6074,NULL,CAS_RN: NULL,"5-[8-(5-Mercapto-1,3,4-oxadiazol-2-yl)octyl]-1,3,4-oxadiazole-2-thiol",C(CCCCC1=NNC(=S)O1)CCCC2=NNC(=S)O2,"InChI=1S/C12H18N4O2S2/c19-11-15-13-9(17-11)7-5-3-1-2-4-6-8-10-14-16-12(20)18-10/h1-8H2,(H,15,19)(H,16,20)",JDQBDYRFPFBELI-UHFFFAOYSA-N,C12H18N4O2S2,314.0871,-,-,Compound_6074,Spectra_6074
6075,4260202,CAS_RN: 4260-20-2,Mebroqualone,CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Br,"InChI=1S/C15H11BrN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3",NBUSAPJNASSKBP-UHFFFAOYSA-N,C15H11BrN2O,314.0055,-,-,Compound_6075,Spectra_6075
6076,NULL,CAS_RN: NULL,"N'-(4-Chlorophenyl)-N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N-(4-methyl-2-pyridyl)urea",CC1CN=C(S1)N(C2=NC=CC(=C2)C)C(=O)NC3=CC=C(C=C3)Cl,"InChI=1S/C17H17ClN4OS/c1-11-7-8-19-15(9-11)22(17-20-10-12(2)24-17)16(23)21-14-5-3-13(18)4-6-14/h3-9,12H,10H2,1-2H3,(H,21,23)",LFLMWUVCUGZSHB-UHFFFAOYSA-N,C17H17ClN4OS,360.0812,-,-,Compound_6076,Spectra_6076
6077,1078213,CAS_RN: 1078-21-3,Phenibut,C1=CC=C(C=C1)C(CC(=O)O)CN,"InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",DAFOCGYVTAOKAJ-UHFFFAOYSA-N,C10H13NO2,179.0946,-,-,Compound_6077,Spectra_6077
6078,NULL,CAS_RN: NULL,3-Fluoro NNEI,O=C(C1=CN(CCC(F)CC)C2=C1C=CC=C2)NC3=C(C=CC=C4)C4=CC=C3,"1S/C24H23FN2O/c1-2-18(25)14-15-27-16-21(20-11-5-6-13-23(20)27)24(28)26-22-12-7-9-17-8-3-4-10-19(17)22/h3-13,16,18H,2,14-15H2,1H3,(H,26,28)",SVAFPMQCQHIESM-UHFFFAOYSA-N,C24H23FN2O,374.1794,-,-,Compound_6078,Spectra_6078
6079,NULL,CAS_RN: NULL,"Benzaldehyde N-(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)hydrazone",CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NN=CC3=CC=CC=C3)CC4=CC=CC=C4,"InChI=1S/C21H20N6O2/c1-25-18-17(19(28)26(2)21(25)29)27(14-16-11-7-4-8-12-16)20(23-18)24-22-13-15-9-5-3-6-10-15/h3-13H,14H2,1-2H3,(H,23,24)/b22-13+",UPUCAESXQPXCKD-LPYMAVHISA-N,C21H20N6O2,388.1648,-,-,Compound_6079,Spectra_6079
6080,NULL,CAS_RN: NULL,"3-(1,3-Benzodioxol-5-ylamino)-3-methyl-2-butanone oxime",CC(=NO)C(C)(C)NC1=CC2=C(C=C1)OCO2,"InChI=1S/C12H16N2O3/c1-8(14-15)12(2,3)13-9-4-5-10-11(6-9)17-7-16-10/h4-6,13,15H,7H2,1-3H3/b14-8+",GVERIMLSGZAIMW-RIYZIHGNSA-N,C12H16N2O3,236.1161,-,-,Compound_6080,Spectra_6080
6081,NULL,CAS_RN: NULL,"1-(2,6-Dichlorophenyl)-2,3-dihydro-1H-imidazole-2-thione",C1=CC(=C(C(=C1)Cl)N2C=CNC2=S)Cl,"InChI=1S/C9H6Cl2N2S/c10-6-2-1-3-7(11)8(6)13-5-4-12-9(13)14/h1-5H,(H,12,14)",MBLFDPTVVARISG-UHFFFAOYSA-N,C9H6Cl2N2S,243.9629,-,-,Compound_6081,Spectra_6081
6082,NULL,CAS_RN: NULL,"N-Butyl-3,5-bis[(2-chlorobenzyl)oxy]benzamide",CCCCNC(=O)C1=CC(=CC(=C1)OCC2=CC=CC=C2Cl)OCC3=CC=CC=C3Cl,"InChI=1S/C25H25Cl2NO3/c1-2-3-12-28-25(29)20-13-21(30-16-18-8-4-6-10-23(18)26)15-22(14-20)31-17-19-9-5-7-11-24(19)27/h4-11,13-15H,2-3,12,16-17H2,1H3,(H,28,29)",CDHZCJSDRIKXPB-UHFFFAOYSA-N,C25H25Cl2NO3,457.1211,-,-,Compound_6082,Spectra_6082
6083,NULL,CAS_RN: NULL,"2,5-Dimethoxy-N-{2-[(4-methylphenyl)thio]pyridin-3-yl}benzenesulfonamide",CC1=CC=C(C=C1)SC2=C(C=CC=N2)NS(=O)(=O)C3=C(C=CC(=C3)OC)OC,"InChI=1S/C20H20N2O4S2/c1-14-6-9-16(10-7-14)27-20-17(5-4-12-21-20)22-28(23,24)19-13-15(25-2)8-11-18(19)26-3/h4-13,22H,1-3H3",FYKDOZGUVPDMHV-UHFFFAOYSA-N,C20H20N2O4S2,416.0864,-,-,Compound_6083,Spectra_6083
6084,NULL,CAS_RN: NULL,"5-(5-Oxo-3-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)-N,4-diphenyl-4,5-dihydro-1,3,4-thiadiazole-2-carboxamide",C1=CC=C(C=C1)C2=NNC(=O)C2=C3N(N=C(S3)C(=O)NC4=CC=CC=C4)C5=CC=CC=C5,"InChI=1S/C24H17N5O2S/c30-21-19(20(26-27-21)16-10-4-1-5-11-16)24-29(18-14-8-3-9-15-18)28-23(32-24)22(31)25-17-12-6-2-7-13-17/h1-15H,(H,25,31)(H,27,30)/b24-19+",PHPOFHSCWPNFLO-LYBHJNIJSA-N,C24H17N5O2S,439.1103,-,-,Compound_6084,Spectra_6084
6085,NULL,CAS_RN: NULL,N-{2-[2-Nitro-4-(trifluoromethyl)anilino]ethyl}-2-phenoxynicotinamide,c1ccc(cc1)Oc1c(cccn1)C(=O)NCCNc1ccc(cc1N(=O)=O)C(F)(F)F,"InChI=1S/C21H17F3N4O4/c22-21(23,24)14-8-9-17(18(13-14)28(30)31)25-11-12-26-19(29)16-7-4-10-27-20(16)32-15-5-2-1-3-6-15/h1-10,13,25H,11-12H2,(H,26,29)",FYOXZUYZIXAQKG-UHFFFAOYSA-N,C21H17F3N4O4,446.1202,-,-,Compound_6085,Spectra_6085
6086,NULL,CAS_RN: NULL,"5-(1H-1,2,3-Benzotriazol-1-ylmethyl)-1,3,4-oxadiazole-2(3H)-thione",C1=CC=C2C(=C1)N=NN2CC3=NNC(=S)O3,"InChI=1S/C9H7N5OS/c16-9-12-11-8(15-9)5-14-7-4-2-1-3-6(7)10-13-14/h1-4H,5H2,(H,12,16)",CUSBARPXDQWRKC-UHFFFAOYSA-N,C9H7N5OS,233.0371,-,-,Compound_6086,Spectra_6086
6087,NULL,CAS_RN: NULL,"3-(Spirocyclohexyl)-1,2,3,4,10,11a-hexahydropyrimidino[1,2-a]indole-10-one ethylene ketal",C1CCC2(CC1)CNC3C4(C5=CC=CC=C5N3C2)OCCO4,"InChI=1S/C18H24N2O2/c1-4-8-17(9-5-1)12-19-16-18(21-10-11-22-18)14-6-2-3-7-15(14)20(16)13-17/h2-3,6-7,16,19H,1,4-5,8-13H2",CLGWYEIHVYRXAM-UHFFFAOYSA-N,C18H24N2O2,300.1838,-,-,Compound_6087,Spectra_6087
6088,NULL,CAS_RN: NULL,"2-{[4-Benzyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[3,4-dihydro-1(2H)-quinolinyl]-1-ethanone",C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NN=C(N3CC4=CC=CC=C4)C5=CC=NC=C5,"InChI=1S/C25H23N5OS/c31-23(29-16-6-10-20-9-4-5-11-22(20)29)18-32-25-28-27-24(21-12-14-26-15-13-21)30(25)17-19-7-2-1-3-8-19/h1-5,7-9,11-15H,6,10,16-18H2",OWYXQIUMAQSPJQ-UHFFFAOYSA-N,C25H23N5OS,441.1623,-,-,Compound_6088,Spectra_6088
6089,NULL,CAS_RN: NULL,"2-[(5-{[(1-Naphthylmethyl)thio]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-3-nitropyridine",C1=CC=C(C=C1)N2C(=NN=C2SC3=C(C=CC=N3)[N+](=O)[O-])CSCC4=CC=CC5=CC=CC=C54,"InChI=1S/C25H19N5O2S2/c31-30(32)22-14-7-15-26-24(22)34-25-28-27-23(29(25)20-11-2-1-3-12-20)17-33-16-19-10-6-9-18-8-4-5-13-21(18)19/h1-15H,16-17H2",MEKLFALEPGYITD-UHFFFAOYSA-N,C25H19N5O2S2,485.0980,-,-,Compound_6089,Spectra_6089
6090,NULL,CAS_RN: NULL,"2-(1-Adamantyl)imidazo[1,2-a]pyridine",C1C2CC3CC1CC(C2)(C3)C4=CN5C=CC=CC5=N4,"InChI=1S/C17H20N2/c1-2-4-19-11-15(18-16(19)3-1)17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,11-14H,5-10H2",UPHAIQRWKAVTEH-UHFFFAOYSA-N,C17H20N2,252.1626,-,-,Compound_6090,Spectra_6090
6091,301335148,CAS_RN: 301335-14-8,"2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-N-(1,3-benzodioxol-5-yl)acetamide",C1OC2=C(O1)C=C(C=C2)NC(=O)CSC3=NN=C(S3)N,"InChI=1S/C11H10N4O3S2/c12-10-14-15-11(20-10)19-4-9(16)13-6-1-2-7-8(3-6)18-5-17-7/h1-3H,4-5H2,(H2,12,14)(H,13,16)",OJEYIDDDKFLBSM-UHFFFAOYSA-N,C11H10N4O3S2,310.0194,-,-,Compound_6091,Spectra_6091
6092,51135967,CAS_RN: 51135-96-7,4-Benzyl-4-piperidinol,C1CNCCC1(CC2=CC=CC=C2)O,"InChI=1S/C12H17NO/c14-12(6-8-13-9-7-12)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",KJZBZOFESQSBCV-UHFFFAOYSA-N,C12H17NO,191.1310,-,-,Compound_6092,Spectra_6092
6093,6314143,CAS_RN: 6314-14-3,6-Hydroxy-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid,CSC1=NC(=O)C=C(N1)C(=O)O,"InChI=1S/C6H6N2O3S/c1-12-6-7-3(5(10)11)2-4(9)8-6/h2H,1H3,(H,10,11)(H,7,8,9)",DUBCMCDVRJTNQR-UHFFFAOYSA-N,C6H6N2O3S,186.0099,-,-,Compound_6093,Spectra_6093
6094,NULL,CAS_RN: NULL,"Ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-{[(methylamino)carbonyl]amino}phenyl)propanoate",CCOC(=O)C(C1=CC=C(C=C1)NC(=O)NC)(C(F)(F)F)O,"InChI=1S/C13H15F3N2O4/c1-3-22-10(19)12(21,13(14,15)16)8-4-6-9(7-5-8)18-11(20)17-2/h4-7,21H,3H2,1-2H3,(H2,17,18,20)",YXSRHMQVPZUUSH-UHFFFAOYSA-N,C13H15F3N2O4,320.0984,-,-,Compound_6094,Spectra_6094
6095,NULL,CAS_RN: NULL,3-[2-(1H-Imidazol-4-yl)ethyl]-2-thioxoimidazolidin-4-one,C1C(=O)N(C(=S)N1)CCC2=CN=CN2,"InChI=1S/C8H10N4OS/c13-7-4-10-8(14)12(7)2-1-6-3-9-5-11-6/h3,5H,1-2,4H2,(H,9,11)(H,10,14)",SSHDDIHPSDMDRB-UHFFFAOYSA-N,C8H10N4OS,210.0575,-,-,Compound_6095,Spectra_6095
6096,NULL,CAS_RN: NULL,"5-(Benzylamino)pyrimidine-2,4(1H,3H)-dione",C1=CC=C(C=C1)CNC2=CNC(=O)NC2=O,"InChI=1S/C11H11N3O2/c15-10-9(7-13-11(16)14-10)12-6-8-4-2-1-3-5-8/h1-5,7,12H,6H2,(H2,13,14,15,16)",PBRBBWKUUQNONR-UHFFFAOYSA-N,C11H11N3O2,217.0851,-,-,Compound_6096,Spectra_6096
6097,NULL,CAS_RN: NULL,"N'-[(3,5-Dichloro-2,6-dimethoxybenzoyl)oxy]-5-nitrofuran-2-carboximidamide",COc1c(cc(c(c1C(=O)ON=C(c1ccc(N(=O)=O)o1)N)OC)Cl)Cl,"InChI=1S/C14H11Cl2N3O7/c1-23-11-6(15)5-7(16)12(24-2)10(11)14(20)26-18-13(17)8-3-4-9(25-8)19(21)22/h3-5H,1-2H3,(H2,17,18)",LFUAXBLCUVVLFT-UHFFFAOYSA-N,C14H11Cl2N3O7,402.9974,-,-,Compound_6097,Spectra_6097
6098,NULL,CAS_RN: NULL,"2-Methyl-5H,7H-pyrazolo[1,5-a]thieno[3,4-d]pyrimidin-8-ol",Cc1cc2nc3c(c(n2n1)O)CSC3,"InChI=1S/C9H9N3OS/c1-5-2-8-10-7-4-14-3-6(7)9(13)12(8)11-5/h2,13H,3-4H2,1H3",QNLFDQSUTUIETE-UHFFFAOYSA-N,C9H9N3OS,207.0466,-,-,Compound_6098,Spectra_6098
6099,7210766,CAS_RN: 7210-76-6,Ethyl 2-amino-4-methylthiazole-5-carboxylate,CCOC(=O)C1=C(N=C(S1)N)C,"InChI=1S/C7H10N2O2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3,(H2,8,9)",WZHUPCREDVWLKC-UHFFFAOYSA-N,C7H10N2O2S,186.0463,-,-,Compound_6099,Spectra_6099
6100,NULL,CAS_RN: NULL,"N4-[5-(Methylthio)-4H-1,2,4-triazol-3-yl]-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide",CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3=NC(=NN3)SC,"InChI=1S/C14H11Cl2N5O2S/c1-6-9(12(22)17-13-18-14(24-2)20-19-13)11(21-23-6)10-7(15)4-3-5-8(10)16/h3-5H,1-2H3,(H2,17,18,19,20,22)",SWBDACXIDQFHKB-UHFFFAOYSA-N,C14H11Cl2N5O2S,383.0011,-,-,Compound_6100,Spectra_6100
6101,NULL,CAS_RN: NULL,"2-Cyclopropyl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-one",Cc1cc(=O)n2c([nH]1)cc(n2)C3CC3,"InChI=1S/C10H11N3O/c1-6-4-10(14)13-9(11-6)5-8(12-13)7-2-3-7/h4-5,7,11H,2-3H2,1H3",RQXUNBYTCVQOAP-UHFFFAOYSA-N,C10H11N3O,189.0902,-,-,Compound_6101,Spectra_6101
6102,NULL,CAS_RN: NULL,"5-(2,4-Dichlorophenoxy)pyrimidin-2-ol",C1=CC(=C(C=C1Cl)Cl)OC2=CNC(=O)N=C2,"InChI=1S/C10H6Cl2N2O2/c11-6-1-2-9(8(12)3-6)16-7-4-13-10(15)14-5-7/h1-5H,(H,13,14,15)",PVOLMFSRQYBZTR-UHFFFAOYSA-N,C10H6Cl2N2O2,255.9806,-,-,Compound_6102,Spectra_6102
6103,NULL,CAS_RN: NULL,"3-[4-(tert-Butyl)phenyl]-5-[(2-pyridylthio)methyl]-1,2,4-oxadiazole",CC(C)(C)C1=CC=C(C=C1)C2=NOC(=N2)CSC3=CC=CC=N3,"InChI=1S/C18H19N3OS/c1-18(2,3)14-9-7-13(8-10-14)17-20-15(22-21-17)12-23-16-6-4-5-11-19-16/h4-11H,12H2,1-3H3",WFHLJHXPPLMNFP-UHFFFAOYSA-N,C18H19N3OS,325.1249,-,-,Compound_6103,Spectra_6103
6104,NULL,CAS_RN: NULL,"N1-(3,4-Dimethoxyphenethyl)-2-[(2-aminophenyl)thio]-2-phenylacetamide",COC1=C(C=C(C=C1)CCNC(=O)C(C2=CC=CC=C2)SC3=CC=CC=C3N)OC,"InChI=1S/C24H26N2O3S/c1-28-20-13-12-17(16-21(20)29-2)14-15-26-24(27)23(18-8-4-3-5-9-18)30-22-11-7-6-10-19(22)25/h3-13,16,23H,14-15,25H2,1-2H3,(H,26,27)",GWUVYBVTNBYSNX-UHFFFAOYSA-N,C24H26N2O3S,422.1664,-,-,Compound_6104,Spectra_6104
6105,NULL,CAS_RN: NULL,1-{3-[(4-Chlorophenyl)sulfonyl]-2-hydroxypropyl}-2-pyrrolidinone,C1CC(=O)N(C1)CC(CS(=O)(=O)C2=CC=C(C=C2)Cl)O,"InChI=1S/C13H16ClNO4S/c14-10-3-5-12(6-4-10)20(18,19)9-11(16)8-15-7-1-2-13(15)17/h3-6,11,16H,1-2,7-9H2",AOJUVACYBFAGGL-UHFFFAOYSA-N,C13H16ClNO4S,317.0489,-,-,Compound_6105,Spectra_6105
6106,NULL,CAS_RN: NULL,4-[5-(Hydroxyiminomethyl)-2-furyl]benzene-1-sulfonamide,C1=CC(=CC=C1C2=CC=C(O2)C=NO)S(=O)(=O)N,"InChI=1S/C11H10N2O4S/c12-18(15,16)10-4-1-8(2-5-10)11-6-3-9(17-11)7-13-14/h1-7,14H,(H2,12,15,16)/b13-7+",KYMDYLSWIUSAIM-NTUHNPAUSA-N,C11H10N2O4S,266.0361,DTXSID70347459,DTXSID70347459,Compound_6106,Spectra_6106
6107,NULL,CAS_RN: NULL,2-(tert-Butylsulfonyl)-3-(pyrimidin-2-ylamino)acrylonitrile,CC(C)(C)S(=O)(=O)C(=CNC1=NC=CC=N1)C#N,"InChI=1S/C11H14N4O2S/c1-11(2,3)18(16,17)9(7-12)8-15-10-13-5-4-6-14-10/h4-6,8H,1-3H3,(H,13,14,15)/b9-8+",IKETXPJRBVZTRN-CMDGGOBGSA-N,C11H14N4O2S,266.0837,-,-,Compound_6107,Spectra_6107
6108,NULL,CAS_RN: NULL,Methyl 3-{[(dimethylamino)methylidene]amino}-4-(methylsulfonyl)thiophene-2-carboxylate,CN(C)C=NC1=C(SC=C1S(=O)(=O)C)C(=O)OC,"InChI=1S/C10H14N2O4S2/c1-12(2)6-11-8-7(18(4,14)15)5-17-9(8)10(13)16-3/h5-6H,1-4H3",XJADXKLWKCJRDP-UHFFFAOYSA-N,C10H14N2O4S2,290.0395,-,-,Compound_6108,Spectra_6108
6109,18020616,CAS_RN: 18020-61-6,"6-(3-Pyridyl)-1,3,5-triazine-2,4-diamine",C1=CC(=CN=C1)C2=NC(=NC(=N2)N)N,"InChI=1S/C8H8N6/c9-7-12-6(13-8(10)14-7)5-2-1-3-11-4-5/h1-4H,(H4,9,10,12,13,14)",FVYBKHNQSAHYGJ-UHFFFAOYSA-N,C8H8N6,188.0810,-,-,Compound_6109,Spectra_6109
6110,NULL,CAS_RN: NULL,N'2-(2-Chlorobenzylidene)-3-chloro-4-(isopropylsulfonyl)thiophene-2-carbohydrazide,CC(C)S(=O)(=O)C1=CSC(=C1Cl)C(=O)NN=CC2=CC=CC=C2Cl,"InChI=1S/C15H14Cl2N2O3S2/c1-9(2)24(21,22)12-8-23-14(13(12)17)15(20)19-18-7-10-5-3-4-6-11(10)16/h3-9H,1-2H3,(H,19,20)/b18-7+",KDSLHGSNKCHNNB-CNHKJKLMSA-N,C15H14Cl2N2O3S2,403.9823,-,-,Compound_6110,Spectra_6110
6111,NULL,CAS_RN: NULL,"3-(2-Furylmethyl)-2-[(2-oxo-2-phenylethyl)thio]-3,4-dihydroquinazolin-4-one",C1=CC=C(C=C1)C(=O)CSC2=NC3=CC=CC=C3C(=O)N2CC4=CC=CO4,"InChI=1S/C21H16N2O3S/c24-19(15-7-2-1-3-8-15)14-27-21-22-18-11-5-4-10-17(18)20(25)23(21)13-16-9-6-12-26-16/h1-12H,13-14H2",AKRNQWJWQFZKEH-UHFFFAOYSA-N,C21H16N2O3S,376.0882,-,-,Compound_6111,Spectra_6111
6112,NULL,CAS_RN: NULL,"Ethyl 2-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3-thiazole-4-carboxylate",CCOC(=O)C1=CSC(=N1)CN2C(=C(C(=N2)C)Br)C,"InChI=1S/C12H14BrN3O2S/c1-4-18-12(17)9-6-19-10(14-9)5-16-8(3)11(13)7(2)15-16/h6H,4-5H2,1-3H3",GBDODZKSKIFBTC-UHFFFAOYSA-N,C12H14BrN3O2S,342.9990,DTXSID50369598,DTXSID50369598,Compound_6112,Spectra_6112
6113,NULL,CAS_RN: NULL,2-Benzylidene-6-(morpholinomethyl)cyclohexan-1-one,C1CC(C(=O)C(=CC2=CC=CC=C2)C1)CN3CCOCC3,"InChI=1S/C18H23NO2/c20-18-16(13-15-5-2-1-3-6-15)7-4-8-17(18)14-19-9-11-21-12-10-19/h1-3,5-6,13,17H,4,7-12,14H2/b16-13+",XLHVHZOUMWHBQL-DTQAZKPQSA-N,C18H23NO2,285.1729,DTXSID20327105,DTXSID20327105,Compound_6113,Spectra_6113
6114,NULL,CAS_RN: NULL,Ethyl 2-[4-(dimethylamino)benzoyl]benzoate,CCOC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)N(C)C,"InChI=1S/C18H19NO3/c1-4-22-18(21)16-8-6-5-7-15(16)17(20)13-9-11-14(12-10-13)19(2)3/h5-12H,4H2,1-3H3",IPWXAQGUPNYWJJ-UHFFFAOYSA-N,C18H19NO3,297.1365,-,-,Compound_6114,Spectra_6114
6115,NULL,CAS_RN: NULL,"N-[(4-Chlorophenyl)(methyl)oxido-λ6-sulfanylidene]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",CC1=C(C(=NO1)C)S(=O)(=O)N=S(=O)(C)C2=CC=C(C=C2)Cl,"InChI=1S/C12H13ClN2O4S2/c1-8-12(9(2)19-14-8)21(17,18)15-20(3,16)11-6-4-10(13)5-7-11/h4-7H,1-3H3",FOZJWOYPNVGHJF-UHFFFAOYSA-N,C12H13ClN2O4S2,348.0005,DTXSID70870838,DTXSID70870838,Compound_6115,Spectra_6115
6116,NULL,CAS_RN: NULL,"4-Methyl-3-(2-pyridyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione",CN1C(=NNC1=S)C2=CC=CC=N2,"InChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-4-2-3-5-9-6/h2-5H,1H3,(H,11,13)",GBDMGESUVCCARA-UHFFFAOYSA-N,C8H8N4S,192.0470,-,-,Compound_6116,Spectra_6116
6117,NULL,CAS_RN: NULL,N'3-(4-Chlorobenzoyl)-4-methoxythiophene-3-carbohydrazide,COC1=CSC=C1C(=O)NNC(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C13H11ClN2O3S/c1-19-11-7-20-6-10(11)13(18)16-15-12(17)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,15,17)(H,16,18)",OGPDEXFLDWQLNX-UHFFFAOYSA-N,C13H11ClN2O3S,310.0179,-,-,Compound_6117,Spectra_6117
6118,NULL,CAS_RN: NULL,N1-(4-Fluorophenyl)-2-[(4-chlorobenzyl)thio]acetamide,C1=CC(=CC=C1CSCC(=O)NC2=CC=C(C=C2)F)Cl,"InChI=1S/C15H13ClFNOS/c16-12-3-1-11(2-4-12)9-20-10-15(19)18-14-7-5-13(17)6-8-14/h1-8H,9-10H2,(H,18,19)",HAHBASMBZNQKBF-UHFFFAOYSA-N,C15H13ClFNOS,309.0390,-,-,Compound_6118,Spectra_6118
6119,NULL,CAS_RN: NULL,4-{[1-(4-Chlorophenyl)-1-methyl-1-oxo-λ6-sulfanylidene]amino}-3-[(4-chlorophenyl)sulfonyl]but-3-en-2-one,CC(=O)C(=CN=S(=O)(C)C1=CC=C(C=C1)Cl)S(=O)(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C17H15Cl2NO4S2/c1-12(21)17(26(23,24)16-9-5-14(19)6-10-16)11-20-25(2,22)15-7-3-13(18)4-8-15/h3-11H,1-2H3/b17-11+",CLHPYWUPKPCTBN-GZTJUZNOSA-N,C17H15Cl2NO4S2,430.9820,DTXSID50369518,DTXSID50369518,Compound_6119,Spectra_6119
6120,NULL,CAS_RN: NULL,Ethyl N-({[2-(1H-indol-3-yl)ethyl]amino}carbothioyl)carbamate,CCOC(=O)NC(=S)NCCC1=CNC2=CC=CC=C21,"InChI=1S/C14H17N3O2S/c1-2-19-14(18)17-13(20)15-8-7-10-9-16-12-6-4-3-5-11(10)12/h3-6,9,16H,2,7-8H2,1H3,(H2,15,17,18,20)",DFEIHVJJGNYTHR-UHFFFAOYSA-N,C14H17N3O2S,291.1041,-,-,Compound_6120,Spectra_6120
6121,NULL,CAS_RN: NULL,"2,1,3-Benzoxadiazol-5-yl(4-phenylpiperazino)methanone",C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC4=NON=C4C=C3,"InChI=1S/C17H16N4O2/c22-17(13-6-7-15-16(12-13)19-23-18-15)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2",WKQIURCABCBPLX-UHFFFAOYSA-N,C17H16N4O2,308.1273,-,-,Compound_6121,Spectra_6121
6122,NULL,CAS_RN: NULL,N1-Hydrazino[3-(methylthio)anilino]methylidenebenzene-1-sulfonamide,CSC1=CC=CC(=C1)NC(=NS(=O)(=O)C2=CC=CC=C2)NN,"InChI=1S/C14H16N4O2S2/c1-21-12-7-5-6-11(10-12)16-14(17-15)18-22(19,20)13-8-3-2-4-9-13/h2-10H,15H2,1H3,(H2,16,17,18)",DCLASPXQWRYGQK-UHFFFAOYSA-N,C14H16N4O2S2,336.0715,-,-,Compound_6122,Spectra_6122
6123,NULL,CAS_RN: NULL,"4-[3-(Trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione",COC1=CC(=CC(=C1OC)OC)C2=NNC(=S)N2C3=CC=CC(=C3)C(F)(F)F,"InChI=1S/C18H16F3N3O3S/c1-25-13-7-10(8-14(26-2)15(13)27-3)16-22-23-17(28)24(16)12-6-4-5-11(9-12)18(19,20)21/h4-9H,1-3H3,(H,23,28)",QJKFBVZQCXPXEU-UHFFFAOYSA-N,C18H16F3N3O3S,411.0864,-,-,Compound_6123,Spectra_6123
6124,NULL,CAS_RN: NULL,Ethyl 2-(3-nitrobenzylidene)hydrazine-1-carboxylate,CCOC(=N/N=C/c1cccc(c1)N(=O)=O)O,"InChI=1S/C10H11N3O4/c1-2-17-10(14)12-11-7-8-4-3-5-9(6-8)13(15)16/h3-7H,2H2,1H3,(H,12,14)/b11-7+",CQWPMNIIIQFFKB-YRNVUSSQSA-N,C10H11N3O4,237.0750,-,-,Compound_6124,Spectra_6124
6125,7255892,CAS_RN: 7255-89-2,N4-(2-Nitrophenyl)-1-benzylpiperidin-4-amine,c1ccc(cc1)CN1CCC(CC1)Nc1ccccc1N(=O)=O,"InChI=1S/C18H21N3O2/c22-21(23)18-9-5-4-8-17(18)19-16-10-12-20(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,19H,10-14H2",YZKQBUWNKRTZQC-UHFFFAOYSA-N,C18H21N3O2,311.1634,-,-,Compound_6125,Spectra_6125
6126,NULL,CAS_RN: NULL,"10-Methyl-7-(trifluoromethyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline",CC1=NN2C(=C1)N=C3C(=C2C(F)(F)F)CCC4=CC=CC=C43,"InChI=1S/C16H12F3N3/c1-9-8-13-20-14-11-5-3-2-4-10(11)6-7-12(14)15(16(17,18)19)22(13)21-9/h2-5,8H,6-7H2,1H3",JNJJRRLGTFLNEI-UHFFFAOYSA-N,C16H12F3N3,303.0983,-,-,Compound_6126,Spectra_6126
6127,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1H-inden-2-yl)-2-[(5-{[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)thio]acetamide",C1C(CC2=CC=CC=C21)NC(=O)CSC3=NN=C(S3)SCC(=O)NC4CC5=CC=CC=C5C4,"InChI=1S/C24H24N4O2S3/c29-21(25-19-9-15-5-1-2-6-16(15)10-19)13-31-23-27-28-24(33-23)32-14-22(30)26-20-11-17-7-3-4-8-18(17)12-20/h1-8,19-20H,9-14H2,(H,25,29)(H,26,30)",VJSZTINJCVSMCW-UHFFFAOYSA-N,C24H24N4O2S3,496.1061,-,-,Compound_6127,Spectra_6127
6128,41753439,CAS_RN: 41753-43-9,Ginsenoside Rb1,CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C,"InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1",GZYPWOGIYAIIPV-JBDTYSNRSA-N,C54H92O23,1108.6029,-,-,Compound_6128,Spectra_6128
6129,75567372,CAS_RN: 75567-37-2,Ingenol-3-angelate,CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C,"InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1",VDJHFHXMUKFKET-WDUFCVPESA-N,C25H34O6,430.2355,DTXSID30365432,DTXSID30365432,Compound_6129,Spectra_6129
6130,16837528,CAS_RN: 16837-52-8,Oxymatrine,C1C[C@@H]2[C@H]3CCCN4(=O)CCC[C@@H](CN2C(=O)C1)[C@@H]34,"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1",XVPBINOPNYFXID-LHDUFFHYSA-N,C15H24N2O2,264.1838,DTXSID40199164,DTXSID40199164,Compound_6130,Spectra_6130
6131,970741,CAS_RN: 970-74-1,(-)-Epigallocatechin,C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O,"InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1",XMOCLSLCDHWDHP-IUODEOHRSA-N,C15H14O7,306.0740,DTXSID50285002,DTXSID50285002,Compound_6131,Spectra_6131
6132,34620763,CAS_RN: 34620-76-3,Maltopentaose,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)CO)CO)O)O)O)O,"InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1",FTNIPWXXIGNQQF-DWTFCAFKSA-N,C30H52O26,828.2747,-,-,Compound_6132,Spectra_6132
6133,4373415,CAS_RN: 4373-41-5,Maslinic acid,CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C,"InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1",MDZKJHQSJHYOHJ-LLICELPBSA-N,C30H48O4,472.3553,-,-,Compound_6133,Spectra_6133
6134,537097,CAS_RN: 537-09-7,Evernic acid,CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC,"InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)",GODLCSLPZIBRMG-UHFFFAOYSA-N,C17H16O7,332.0896,DTXSID50297887,DTXSID50297887,Compound_6134,Spectra_6134
6135,NULL,CAS_RN: NULL,Guvacoline,COC(=O)C1=CCCNC1,"InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3",DYPLDWLIOGXSSE-UHFFFAOYSA-N,C7H11NO2,141.0790,-,-,Compound_6135,Spectra_6135
6136,34612389,CAS_RN: 34612-38-9,Maltotetraose,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O,"InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1",LUEWUZLMQUOBSB-ZLBHSGTGSA-N,C24H42O21,666.2219,-,-,Compound_6136,Spectra_6136
6137,40246104,CAS_RN: 40246-10-4,Glycitin,COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O,"InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1",OZBAVEKZGSOMOJ-MIUGBVLSSA-N,C22H22O10,446.1213,DTXSID60322018,DTXSID60322018,Compound_6137,Spectra_6137
6138,26538443,CAS_RN: 26538-44-3,α-Zearalanol,CC1CCCC(CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O,"InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1",DWTTZBARDOXEAM-GXTWGEPZSA-N,C18H26O5,322.1780,-,-,Compound_6138,Spectra_6138
6139,60811,CAS_RN: 60-81-1,Phlorizin,C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O,"InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1",IOUVKUPGCMBWBT-QNDFHXLGSA-N,C21H24O10,436.1369,-,-,Compound_6139,Spectra_6139
6140,NULL,CAS_RN: NULL,Aflatoxin M1,COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O,"InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1",MJBWDEQAUQTVKK-IAGOWNOFSA-N,C17H12O7,328.0583,-,-,Compound_6140,Spectra_6140
6141,14197605,CAS_RN: 14197-60-5,Ginsenoside Rg3,CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C,"InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1",RWXIFXNRCLMQCD-JBVRGBGGSA-N,C42H72O13,784.4973,-,-,Compound_6141,Spectra_6141
6142,478013,CAS_RN: 478-01-3,Nobiletin,COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC,"InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3",MRIAQLRQZPPODS-UHFFFAOYSA-N,C21H22O8,402.1315,-,-,Compound_6142,Spectra_6142
6143,13647353,CAS_RN: 13647-35-3,Trilostane,CC12CCC3C(C1CCC2O)CCC45C3(CC(=C(C4O5)O)C#N)C,"InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1",KVJXBPDAXMEYOA-CXANFOAXSA-N,C20H27NO3,329.1991,-,-,Compound_6143,Spectra_6143
6144,30861279,CAS_RN: 30861-27-9,Aloesin,CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O,"InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1",HKIKAXXIWJHWLY-ZIIYPAMZSA-N,C19H22O9,394.1264,-,-,Compound_6144,Spectra_6144
6145,3922905,CAS_RN: 3922-90-5,Oleandomycin,CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C,"InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1",RZPAKFUAFGMUPI-QESOVKLGSA-N,C35H61NO12,687.4194,-,-,Compound_6145,Spectra_6145
6146,21414415,CAS_RN: 21414-41-5,Glucoraphanin,CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O,"InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1",GMMLNKINDDUDCF-RFOBZYEESA-N,C12H23NO10S3,437.0484,-,-,Compound_6146,Spectra_6146
6147,2743900,CAS_RN: 2743-90-0,"(R,S)-Anatabine",C1C=CCNC1C2=CN=CC=C2,"InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2",SOPPBXUYQGUQHE-UHFFFAOYSA-N,C10H12N2,160.1000,DTXSID20170931,DTXSID20170931,Compound_6147,Spectra_6147
6148,7220817,CAS_RN: 7220-81-7,Aflatoxin B2,COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1,"InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1",WWSYXEZEXMQWHT-WNWIJWBNSA-N,C17H14O6,314.0790,-,-,Compound_6148,Spectra_6148
6149,528483,CAS_RN: 528-48-3,Fisetin,C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O,"InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H",XHEFDIBZLJXQHF-UHFFFAOYSA-N,C15H10O6,286.0477,-,-,Compound_6149,Spectra_6149
6150,NULL,CAS_RN: NULL,T-2 Triol,CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)CO,"InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3/t12-,13+,15+,16+,17+,18+,19+,20?/m0/s1",DDAUKBBLCGQHIP-VFVREVADSA-N,C20H30O7,382.1992,-,-,Compound_6150,Spectra_6150
6151,NULL,CAS_RN: NULL,Sanguinarine,C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6,"InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1",INVGWHRKADIJHF-UHFFFAOYSA-N,C20H14NO4,332.0923,-,-,Compound_6151,Spectra_6151
6152,5508587,CAS_RN: 5508-58-7,Andrographolide,CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O,"InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1",BOJKULTULYSRAS-OTESTREVSA-N,C20H30O5,350.2093,-,-,Compound_6152,Spectra_6152
6153,541913,CAS_RN: 541-91-3,Muscone,CC1CCCCCCCCCCCCC(=O)C1,"InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3",ALHUZKCOMYUFRB-UHFFFAOYSA-N,C16H30O,238.2297,-,-,Compound_6153,Spectra_6153
6154,596883,CAS_RN: 596-88-3,Ergosinine,CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O,"InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23+,24+,29-,30+/m1/s1",NESVMZOPWPCFAU-UGTZLQJCSA-N,C30H37N5O5,547.2795,-,-,Compound_6154,Spectra_6154
6155,511080,CAS_RN: 511-08-0,Ergocristine,CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C,"InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1",HEFIYUQVAZFDEE-MKTPKCENSA-N,C35H39N5O5,609.2951,-,-,Compound_6155,Spectra_6155
6156,53755025,CAS_RN: 53755-02-5,trans-Clovamide,C1=CC(=C(C=C1CC(C(=O)O)NC(=O)C=CC2=CC(=C(C=C2)O)O)O)O,"InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1",GPZFXSWMDFBRGS-UXONFWTHSA-N,C18H17NO7,359.1005,-,-,Compound_6156,Spectra_6156
6157,NULL,CAS_RN: NULL,Agroclavine,CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C,"InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3",XJOOMMHNYOJWCZ-UHFFFAOYSA-N,C16H18N2,238.1470,-,-,Compound_6157,Spectra_6157
6158,3681934,CAS_RN: 3681-93-4,Vitexin,C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O,"InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1",SGEWCQFRYRRZDC-VPRICQMDSA-N,C21H20O10,432.1056,-,-,Compound_6158,Spectra_6158
6159,NULL,CAS_RN: NULL,Ergocristinine,CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C,"InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1",HEFIYUQVAZFDEE-NASJTFDLSA-N,C35H39N5O5,609.2951,-,-,Compound_6159,Spectra_6159
6160,63968649,CAS_RN: 63968-64-9,Artemisinin,CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1",BLUAFEHZUWYNDE-NNWCWBAJSA-N,C15H22O5,282.1467,-,-,Compound_6160,Spectra_6160
6161,1477949420,CAS_RN: 1477949-42-0,CAY10683,CCOC(=O)NCCCC(=O)NCCC1=CC=CC=C1,"InChI=1S/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19)",HTOYBIILVCHURC-UHFFFAOYSA-N,C15H22N2O3,278.1630,-,-,Compound_6161,Spectra_6161
6162,NULL,CAS_RN: NULL,Ergocorninine,CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O,"InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1",UJYGDMFEEDNVBF-KMKPOGODSA-N,C31H39N5O5,561.2951,-,-,Compound_6162,Spectra_6162
6163,NULL,CAS_RN: NULL,Ergocornine,CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O,"InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1",UJYGDMFEEDNVBF-OGGGUQDZSA-N,C31H39N5O5,561.2951,DTXSID10222872,DTXSID10222872,Compound_6163,Spectra_6163
6164,35825571,CAS_RN: 35825-57-1,Cryptotanshinone,CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C,"InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1",GVKKJJOMQCNPGB-JTQLQIEISA-N,C19H20O3,296.1412,-,-,Compound_6164,Spectra_6164
6165,19685097,CAS_RN: 19685-09-7,(S)-10-Hydroxycamptothecin,CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O,"InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1",HAWSQZCWOQZXHI-FQEVSTJZSA-N,C20H16N2O5,364.1059,-,-,Compound_6165,Spectra_6165
6166,17924924,CAS_RN: 17924-92-4,Zearalenone,CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O,"InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1",MBMQEIFVQACCCH-QBODLPLBSA-N,C18H22O5,318.1467,-,-,Compound_6166,Spectra_6166
6167,52286745,CAS_RN: 52286-74-5,Ginsenoside Rg2,CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O,"InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1",AGBCLJAHARWNLA-DQUQINEDSA-N,C42H72O13,784.4973,-,-,Compound_6167,Spectra_6167
6168,NULL,CAS_RN: NULL,Tentoxin,CC1C(=O)NC(C(=O)N(C(=CC2=CC=CC=C2)C(=O)NCC(=O)N1C)C)CC(C)C,"InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1",SIIRBDOFKDACOK-LFXZBHHUSA-N,C22H30N4O4,414.2267,-,-,Compound_6168,Spectra_6168
6169,302910,CAS_RN: 302-91-0,5α-Tetrahydrocortisol,CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O,"InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18+,19-,20-,21-/m0/s1",AODPIQQILQLWGS-FDSHTENPSA-N,C21H34O5,366.2406,DTXSID40891550,DTXSID40891550,Compound_6169,Spectra_6169
6170,NULL,CAS_RN: NULL,T-2 Toxin,CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C,"InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24+/m0/s1",BXFOFFBJRFZBQZ-FHAHJZMBSA-N,C24H34O9,466.2203,-,-,Compound_6170,Spectra_6170
6171,NULL,CAS_RN: NULL,Sterigmatocystin,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O,"InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3",UTSVPXMQSFGQTM-UHFFFAOYSA-N,C18H12O6,324.0634,-,-,Compound_6171,Spectra_6171
6172,53418,CAS_RN: 53-41-8,Androsterone,CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1",QGXBDMJGAMFCBF-HLUDHZFRSA-N,C19H30O2,290.2246,DTXSID20201956,DTXSID20201956,Compound_6172,Spectra_6172
6173,53054,CAS_RN: 53-05-4,Tetrahydrocortisone,CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O,"InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1",SYGWGHVTLUBCEM-ZIZPXRJBSA-N,C21H32O5,364.2250,DTXSID20197805,DTXSID20197805,Compound_6173,Spectra_6173
6174,58735641,CAS_RN: 58735-64-1,Roquefortine C,CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25,"InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1",SPWSUFUPTSJWNG-JJUKSXGLSA-N,C22H23N5O2,389.1852,-,-,Compound_6174,Spectra_6174
6175,90653,CAS_RN: 90-65-3,Penicillic acid,CC(=C)C(=O)C(=CC(=O)O)OC,"InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4-",VOUGEZYPVGAPBB-XQRVVYSFSA-N,C8H10O4,170.0579,DTXSID80193227,DTXSID80193227,Compound_6175,Spectra_6175
6176,NULL,CAS_RN: NULL,Neosolaniol,CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14+,15+,16+,17+,18+,19+/m0/s1",TVZHDVCTOCZDNE-TYCSSJOFSA-N,C19H26O8,382.1628,DTXSID4022315,DTXSID4022315,Compound_6176,Spectra_6176
6177,739275,CAS_RN: 739-27-5,11-Oxoetiocholanolone,CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)O,"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",IUNYGQONJQTULL-UKZLPJRTSA-N,C19H28O3,304.2038,DTXSID3075339,DTXSID3075339,Compound_6177,Spectra_6177
6178,23452053,CAS_RN: 23452-05-3,Alternariolmethylether,CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)OC)O,"InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3",LCSDQFNUYFTXMT-UHFFFAOYSA-N,C15H12O5,272.0685,-,-,Compound_6178,Spectra_6178
6179,68428,CAS_RN: 68-42-8,Tetrahydrocorticosterone,CC12CCC(CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O)O,"InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1",RHQQHZQUAMFINJ-DTDWNVJFSA-N,C21H34O4,350.2457,-,-,Compound_6179,Spectra_6179
6180,53429,CAS_RN: 53-42-9,Etiocholanolone,CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1",QGXBDMJGAMFCBF-BNSUEQOYSA-N,C19H30O2,290.2246,DTXSID30197275,DTXSID30197275,Compound_6180,Spectra_6180
6181,1098459,CAS_RN: 1098-45-9,Pregnanetriol,CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O,"InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1",SCPADBBISMMJAW-UHHUKTEYSA-N,C21H36O3,336.2664,DTXSID9023706,DTXSID9023706,Compound_6181,Spectra_6181
6182,NULL,CAS_RN: NULL,Meleagrin,CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=C25)OC)O,"InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1",JTJJJLSLKZFEPJ-ZAYCRUKZSA-N,C23H23N5O4,433.1750,DTXSID80184877,DTXSID80184877,Compound_6182,Spectra_6182
6183,NULL,CAS_RN: NULL,11β-Hydroxyandrosterone,CC12CCC(CC1CCC3C2C(CC4(C3CCC4=O)C)O)O,"InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,17+,18-,19-/m0/s1",PIXFHVWJOVNKQK-PTXZMSDUSA-N,C19H30O3,306.2195,-,-,Compound_6183,Spectra_6183
6184,88337966,CAS_RN: 88337-96-6,15-Acetyldeoxynivalenol,CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)COC(=O)C,"InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17?/m1/s1",IDGRYIRJIFKTAN-KLOHDQKESA-N,C17H22O7,338.1366,-,-,Compound_6184,Spectra_6184
6185,NULL,CAS_RN: NULL,β-Cortolone,CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(CO)O)O)C)O,"InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13+,14-,15-,17-,18+,19-,20-,21-/m0/s1",JXCOSKURGJMQSG-NGNMYJGKSA-N,C21H34O5,366.2406,DTXSID30294036,DTXSID30294036,Compound_6185,Spectra_6185
6186,NULL,CAS_RN: NULL,Fusarenon-X,CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO,"InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17-/m1/s1",XGCUCFKWVIWWNW-UWKSZNKUSA-N,C17H22O8,354.1315,DTXSID70222535,DTXSID70222535,Compound_6186,Spectra_6186
6187,NULL,CAS_RN: NULL,Hydrolyzed fumonisin B1,CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)O)O,"InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1",UWWVLQOLROBFTD-GADKELDLSA-N,C22H47NO5,405.3454,DTXSID4022317,DTXSID4022317,Compound_6187,Spectra_6187
6188,26048055,CAS_RN: 26048-05-5,Beauvericin,CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C,"InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1",GYSCAQFHASJXRS-FFCOJMSVSA-N,C45H57N3O9,783.4095,-,-,Compound_6188,Spectra_6188
6189,25425121,CAS_RN: 25425-12-1,Citreoviridin,CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O,"InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t17-,21+,22+,23+/m1/s1",JLSVDPQAIKFBTO-OMCRQDLASA-N,C23H30O6,402.2042,DTXSID0045204,DTXSID0045204,Compound_6189,Spectra_6189
6190,NULL,CAS_RN: NULL,Diacetoxyscirpenol,CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C,"InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1",AUGQEEXBDZWUJY-ZLJUKNTDSA-N,C19H26O7,366.1679,DTXSID3045980,DTXSID3045980,Compound_6190,Spectra_6190
6191,51481108,CAS_RN: 51481-10-8,Deoxynivalenol,CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO,"InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1",LINOMUASTDIRTM-QGRHZQQGSA-N,C15H20O6,296.1260,DTXSID8052192,DTXSID8052192,Compound_6191,Spectra_6191
6192,18172333,CAS_RN: 18172-33-3,Cyclopiazonic acid,CC(=O)C1=C(C2C3C(CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O,"InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3",SZINUGQCTHLQAZ-UHFFFAOYSA-N,C20H20N2O3,336.1474,-,-,Compound_6192,Spectra_6192
6193,1232731,CAS_RN: 1232-73-1,16α-Hydroxydehydroepiandrosterone,CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)O,"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1",QQIVKFZWLZJXJT-DNKQKWOHSA-N,C19H28O3,304.2038,-,-,Compound_6193,Spectra_6193
6194,NULL,CAS_RN: NULL,Vancomycin,CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O,"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1",MYPYJXKWCTUITO-LYRMYLQWSA-N,C66H75Cl2N9O24,1447.4302,-,-,Compound_6194,Spectra_6194
6195,3681990,CAS_RN: 3681-99-0,Puerarin,C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O,"InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1",HKEAFJYKMMKDOR-VPRICQMDSA-N,C21H20O9,416.1107,-,-,Compound_6195,Spectra_6195
6196,131929607,CAS_RN: 131929-60-7,Spinosyn A,CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C,"InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1",SRJQTHAZUNRMPR-UYQKXTDMSA-N,C41H65NO10,731.4608,DTXSID90190287,DTXSID90190287,Compound_6196,Spectra_6196
6197,548834,CAS_RN: 548-83-4,Galangin,C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O,"InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H",VCCRNZQBSJXYJD-UHFFFAOYSA-N,C15H10O5,270.0528,-,-,Compound_6197,Spectra_6197
6198,38966211,CAS_RN: 38966-21-1,(+)-Aphidicolin,CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO)O,"InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1",NOFOAYPPHIUXJR-APNQCZIXSA-N,C20H34O4,338.2457,DTXSID2040652,DTXSID2040652,Compound_6198,Spectra_6198
6199,2468215,CAS_RN: 2468-21-5,Catharanthine,CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,"InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1",CMKFQVZJOWHHDV-NQZBTDCJSA-N,C21H24N2O2,336.1838,-,-,Compound_6199,Spectra_6199
6200,NULL,CAS_RN: NULL,Keracyanin,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,"InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1",USNPULRDBDVJAO-FXCAAIILSA-O,C27H30O15,594.1585,-,-,Compound_6200,Spectra_6200
6201,NULL,CAS_RN: NULL,Brilliant blue FCF,CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)O,"InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1",CTRXDTYTAAKVSM-UHFFFAOYSA-O,C37H36N2O9S3,748.1583,-,-,Compound_6201,Spectra_6201
6202,7681938,CAS_RN: 7681-93-8,Natamycin,CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O,"InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1",NCXMLFZGDNKEPB-FFPOYIOWSA-N,C33H47NO13,665.3047,-,-,Compound_6202,Spectra_6202
6203,4707328,CAS_RN: 4707-32-8,β-Lapachone,CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C,"InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3",QZPQTZZNNJUOLS-UHFFFAOYSA-N,C15H14O3,242.0943,-,-,Compound_6203,Spectra_6203
6204,NULL,CAS_RN: NULL,Milbemycin A3 oxime,CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)OC1C,"InChI=1S/C31H43NO7/c1-18-7-6-8-23-17-36-28-27(32-35)21(4)14-26(31(23,28)34)29(33)37-25-15-24(10-9-19(2)13-18)39-30(16-25)12-11-20(3)22(5)38-30/h6-9,14,18,20,22,24-26,28,34-35H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+,32-27-/t18-,20-,22+,24+,25-,26-,28+,30-,31+/m0/s1",VDBGCWFGLMXRIK-RUTOLCLOSA-N,C31H43NO7,541.3040,DTXSID0021460,DTXSID0021460,Compound_6204,Spectra_6204
6205,NULL,CAS_RN: NULL,Milbemycin A4 oxime,CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C,"InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1",YCAZFHUABUMOIM-JUBNYKKYSA-N,C32H45NO7,555.3196,-,-,Compound_6205,Spectra_6205
6206,10323203,CAS_RN: 10323-20-3,D-(-)-Arabinose,C1C(C(C(C(O1)O)O)O)O,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1",SRBFZHDQGSBBOR-ZRMNMSDTSA-N,C5H10O5,150.0528,-,-,Compound_6206,Spectra_6206
6207,482382,CAS_RN: 482-38-2,Kaempferitrin,CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",PUPKKEQDLNREIM-QNSQPKOQSA-N,C27H30O14,578.1636,-,-,Compound_6207,Spectra_6207
6208,59234,CAS_RN: 59-23-4,D-(+)-Galactose,C(C1C(C(C(C(O1)O)O)O)O)O,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1",WQZGKKKJIJFFOK-SVZMEOIVSA-N,C6H12O6,180.0634,-,-,Compound_6208,Spectra_6208
6209,58866,CAS_RN: 58-86-6,D-(+)-Xylose,C1C(C(C(C(O1)O)O)O)O,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1",SRBFZHDQGSBBOR-IOVATXLUSA-N,C5H10O5,150.0528,-,-,Compound_6209,Spectra_6209
6210,50997,CAS_RN: 50-99-7,D-(+)-Glucose,C(C1C(C(C(C(O1)O)O)O)O)O,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1",WQZGKKKJIJFFOK-GASJEMHNSA-N,C6H12O6,180.0634,DTXSID3036525,DTXSID3036525,Compound_6210,Spectra_6210
6211,50691,CAS_RN: 50-69-1,D-(-)-Ribose,C(C1C(C(C(O1)O)O)O)O,"InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1",HMFHBZSHGGEWLO-SOOFDHNKSA-N,C5H10O5,150.0528,DTXSID70878591,DTXSID70878591,Compound_6211,Spectra_6211
6212,5989811,CAS_RN: 5989-81-1,α-Lactose,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1",GUBGYTABKSRVRQ-XLOQQCSPSA-N,C12H22O11,342.1162,-,-,Compound_6212,Spectra_6212
6213,69794,CAS_RN: 69-79-4,D-(+)-Maltose,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1",GUBGYTABKSRVRQ-QUYVBRFLSA-N,C12H22O11,342.1162,-,-,Compound_6213,Spectra_6213
6214,131033,CAS_RN: 131-03-3,Rauwolscine,COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1",BLGXFZZNTVWLAY-DIRVCLHFSA-N,C21H26N2O3,354.1943,-,-,Compound_6214,Spectra_6214
6215,6415594,CAS_RN: 6415-59-4,Sedanolide,CCCCC1C2CCCC=C2C(=O)O1,"InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3",UPJFTVFLSIQQAV-UHFFFAOYSA-N,C12H18O2,194.1307,-,-,Compound_6215,Spectra_6215
6216,7689034,CAS_RN: 7689-03-4,Camptothecin,CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O,"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1",VSJKWCGYPAHWDS-FQEVSTJZSA-N,C20H16N2O4,348.1110,DTXSID30178004,DTXSID30178004,Compound_6216,Spectra_6216
6217,NULL,CAS_RN: NULL,Kuromanin,C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1",RKWHWFONKJEUEF-GQUPQBGVSA-O,C21H20O11,448.1006,-,-,Compound_6217,Spectra_6217
6218,36467682,CAS_RN: 36467-68-2,Penta-N-acetylchitopentaose,O[C@@H]1[C@@H](CO)O[C@](O[C@@H]2[C@@H](CO)O[C@](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@]4([H])[C@@H](CO)O[C@@H](O[C@@]([C@H](O)CO)([H])[C@H](O)C(NC(C)=O)C=O)[C@H](NC(C)=O)[C@H]4O)O[C@@H]3CO)([H])[C@H](NC(C)=O)[C@H]2O)([H])[C@H](NC(C)=O)[C@H]1O ,"InChI=1S/C40H67N5O26/c1-12(52)41-17(6-46)27(58)33(18(57)7-47)68-38-24(43-14(3)54)30(61)35(20(9-49)65-38)70-40-26(45-16(5)56)32(63)36(22(11-51)67-40)71-39-25(44-15(4)55)31(62)34(21(10-50)66-39)69-37-23(42-13(2)53)29(60)28(59)19(8-48)64-37/h6,17-40,47-51,57-63H,7-11H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,55)(H,45,56)/t17?,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1",DPTYILOGADPXRZ-NFYHBMEESA-N,C40H67N5O26,1033.4074,-,-,Compound_6218,Spectra_6218
6219,532650,CAS_RN: 532-65-0,(+)-ar-Turmerone,CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C,"InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1",NAAJVHHFAXWBOK-ZDUSSCGKSA-N,C15H20O,216.1514,-,-,Compound_6219,Spectra_6219
6220,549235,CAS_RN: 549-23-5,Sclerotiorin,CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)OC(=O)C)Cl,"InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1",SWJLTKXURNHVHE-UPWXJBBJSA-N,C21H23ClO5,390.1234,-,-,Compound_6220,Spectra_6220
6221,18642234,CAS_RN: 18642-23-4,Psoralidin,CC(=CCC1=C(C=C2C(=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O)C,"InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3",YABIJLLNNFURIJ-UHFFFAOYSA-N,C20H16O5,336.0998,-,-,Compound_6221,Spectra_6221
6222,487525,CAS_RN: 487-52-5,Butein,C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O,"InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+",AYMYWHCQALZEGT-ORCRQEGFSA-N,C15H12O5,272.0685,-,-,Compound_6222,Spectra_6222
6223,NULL,CAS_RN: NULL,Kasugamycin,CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N,"InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-/m1/s1",PVTHJAPFENJVNC-UQTMRZPGSA-N,C14H25N3O9,379.1591,-,-,Compound_6223,Spectra_6223
6224,12772575,CAS_RN: 12772-57-5,Radicicol,CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1",WYZWZEOGROVVHK-GTMNPGAYSA-N,C18H17ClO6,364.0714,-,-,Compound_6224,Spectra_6224
6225,20362316,CAS_RN: 20362-31-6,Arctiin,COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC,"InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1",XOJVHLIYNSOZOO-SWOBOCGESA-N,C27H34O11,534.2101,-,-,Compound_6225,Spectra_6225
6226,491805,CAS_RN: 491-80-5,Biochanin A,COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O,"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3",WUADCCWRTIWANL-UHFFFAOYSA-N,C16H12O5,284.0685,-,-,Compound_6226,Spectra_6226
6227,205989124,CAS_RN: 205989-12-4,Luotonin A,C1C2=CC3=CC=CC=C3N=C2C4=NC5=CC=CC=C5C(=O)N41,"InChI=1S/C18H11N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(10-21(17)18)9-11-5-1-3-7-14(11)19-16/h1-9H,10H2",LUMDXNLBIYLTER-UHFFFAOYSA-N,C18H11N3O,285.0902,-,-,Compound_6227,Spectra_6227
6228,68573240,CAS_RN: 68573-24-0,N-(p-Coumaroyl) serotonin,C1=CC(=CC=C1C=CC(=O)NCCC2=CNC3=C2C=C(C=C3)O)O,"InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+",WLZPAFGVOWCVMG-FPYGCLRLSA-N,C19H18N2O3,322.1317,-,-,Compound_6228,Spectra_6228
6229,NULL,CAS_RN: NULL,Philanthotoxin 74,CCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCCCCCCCNCCCCN,"InChI=1S/C24H42N4O3/c1-2-10-23(30)28-22(19-20-11-13-21(29)14-12-20)24(31)27-18-8-5-3-4-7-16-26-17-9-6-15-25/h11-14,22,26,29H,2-10,15-19,25H2,1H3,(H,27,31)(H,28,30)/t22-/m0/s1",YKCMCIWNASWOOP-QFIPXVFZSA-N,C24H42N4O3,434.3257,DTXSID3020382,DTXSID3020382,Compound_6229,Spectra_6229
6230,NULL,CAS_RN: NULL,Spectinomycin,CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O,"InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1",UNFWWIHTNXNPBV-WXKVUWSESA-N,C14H24N2O7,332.1584,-,-,Compound_6230,Spectra_6230
6231,23094691,CAS_RN: 23094-69-1,Corilagin,C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O,"InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2",TUSDEZXZIZRFGC-UHFFFAOYSA-N,C27H22O18,634.0806,DTXSID90153892,DTXSID90153892,Compound_6231,Spectra_6231
6232,518172,CAS_RN: 518-17-2,(+)-Evodiamine,CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3,"InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1",TXDUTHBFYKGSAH-SFHVURJKSA-N,C19H17N3O,303.1372,-,-,Compound_6232,Spectra_6232
6233,517895,CAS_RN: 517-89-5,Shikonin,CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C,"InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1",NEZONWMXZKDMKF-SNVBAGLBSA-N,C16H16O5,288.0998,-,-,Compound_6233,Spectra_6233
6234,NULL,CAS_RN: NULL,Kanosamine,C(C(C(C(C(C=O)O)N)O)O)O,"InChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1",FOEXHEVNPRRHDY-SLPGGIOYSA-N,C6H13NO5,179.0794,-,-,Compound_6234,Spectra_6234
6235,359010701,CAS_RN: 359010-70-1,APF,C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)OC6=CC=C(C=C6)N,"InChI=1S/C26H17NO5/c27-15-5-8-17(9-6-15)30-18-10-12-22-24(14-18)31-23-13-16(28)7-11-21(23)26(22)20-4-2-1-3-19(20)25(29)32-26/h1-14,28H,27H2",SKRNNOWWEXPZBB-UHFFFAOYSA-N,C26H17NO5,423.1107,DTXSID70203288,DTXSID70203288,Compound_6235,Spectra_6235
6236,NULL,CAS_RN: NULL,Tomatidine,CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1,"InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1",XYNPYHXGMWJBLV-VXPJTDKGSA-N,C27H45NO2,415.3450,DTXSID5036711,DTXSID5036711,Compound_6236,Spectra_6236
6237,6853878,CAS_RN: 6853-87-8,S-Methyl-L-cysteine-S-oxide,CS(=O)CC(C(=O)O)N,"InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1",ZZLHPCSGGOGHFW-BUKSALPDSA-N,C4H9NO3S,151.0303,-,-,Compound_6237,Spectra_6237
6238,2182141,CAS_RN: 2182-14-1,Vindoline,CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C,"InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1",CXBGOBGJHGGWIE-ACSXSLCXSA-N,C25H32N2O6,456.2260,-,-,Compound_6238,Spectra_6238
6239,NULL,CAS_RN: NULL,5-Fluoro-2-ADB-PINACA isomer 2,CC[C@H](C)[C@@H](C(=O)N)NC(=O)c1c2ccccc2nn1CCCCCF,"InChI=1S/C19H27FN4O2/c1-3-13(2)16(18(21)25)22-19(26)17-14-9-5-6-10-15(14)23-24(17)12-8-4-7-11-20/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3,(H2,21,25)(H,22,26)/t13-,16-/m0/s1",CIXZTODJNNGQFI-BBRMVZONSA-N,C19H27FN4O2,362.2118,-,-,Compound_6239,Spectra_6239
6240,1782099368,CAS_RN: 1782099-36-8,XLR11 N-(4-hydroxypentyl) metabolite,CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCC(CF)O)C,"InChI=1S/C21H28FNO2/c1-20(2)19(21(20,3)4)18(25)16-13-23(11-7-8-14(24)12-22)17-10-6-5-9-15(16)17/h5-6,9-10,13-14,19,24H,7-8,11-12H2,1-4H3",MDPXVRYUGDTVIS-UHFFFAOYSA-N,C21H28FNO2,345.2104,DTXSID6021163,DTXSID6021163,Compound_6240,Spectra_6240
6241,566483,CAS_RN: 566-48-3,Formestane,CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O,"InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1",OSVMTWJCGUFAOD-KZQROQTASA-N,C19H26O3,302.1882,DTXSID90197019,DTXSID90197019,Compound_6241,Spectra_6241
6242,83207583,CAS_RN: 83207-58-3,Astragaloside A,CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39-,40-,41+/m0/s1",QMNWISYXSJWHRY-AUJDEUPOSA-N,C41H68O14,784.4609,-,-,Compound_6242,Spectra_6242
6243,3843741,CAS_RN: 3843-74-1,Methyl caffeate,COC(=O)C=CC1=CC(=C(C=C1)O)O,"InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+",OCNYGKNIVPVPPX-HWKANZROSA-N,C10H10O4,194.0579,DTXSID4058495,DTXSID4058495,Compound_6243,Spectra_6243
6244,NULL,CAS_RN: NULL,Tapentadol,CCC(C1=CC(=CC=C1)O)C(C)CN(C)C,"InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1",KWTWDQCKEHXFFR-SMDDNHRTSA-N,C14H23NO,221.1780,-,-,Compound_6244,Spectra_6244
6245,808118403,CAS_RN: 808118-40-3,FG-4592,CC1=NC(=C(C2=C1C=C(C=C2)OC3=CC=CC=C3)O)C(=O)NCC(=O)O,"InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)",YOZBGTLTNGAVFU-UHFFFAOYSA-N,C19H16N2O5,352.1059,DTXSID90197458,DTXSID90197458,Compound_6245,Spectra_6245
6246,2011678,CAS_RN: 2011-67-8,Nimetazepam,CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)N(=O)=O,"InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",GWUSZQUVEVMBPI-UHFFFAOYSA-N,C16H13N3O3,295.0957,DTXSID0023088,DTXSID0023088,Compound_6246,Spectra_6246
6247,NULL,CAS_RN: NULL,TDIQ,C1CNCC2=CC3=C(C=C21)OCO3,"InChI=1S/C10H11NO2/c1-2-11-5-8-4-10-9(3-7(1)8)12-6-13-10/h3-4,11H,1-2,5-6H2",JHLDJOBIUVJSTG-UHFFFAOYSA-N,C10H11NO2,177.0790,DTXSID0023745,DTXSID0023745,Compound_6247,Spectra_6247
6248,NULL,CAS_RN: NULL,(+/-)-threo-Ethylnaphthidate,O=C(OCC)[C@@H]([C@@]1([H])CCCCN1)C2=CC3=CC=CC=C3C=C2.Cl ,"1S/C19H23NO2.ClH/c1-2-22-19(21)18(17-9-5-6-12-20-17)16-11-10-14-7-3-4-8-15(14)13-16;/h3-4,7-8,10-11,13,17-18,20H,2,5-6,9,12H2,1H3;1H/t17-,18-;/m1./s1",UOJLOHIHPJXBLW-JAXOOIEVSA-N,C19H23NO2.ClH,333.1496,DTXSID7022910,DTXSID7022910,Compound_6248,Spectra_6248
6249,NULL,CAS_RN: NULL,Phentermine,CC(C)(CC1=CC=CC=C1)N,"InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3",DHHVAGZRUROJKS-UHFFFAOYSA-N,C10H15N,149.1204,-,-,Compound_6249,Spectra_6249
6250,564352,CAS_RN: 564-35-2,11-Ketotestosterone,CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4O)C,"InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1",WTPMRQZHJLJSBO-XQALERBDSA-N,C19H26O3,302.1882,DTXSID50873004,DTXSID50873004,Compound_6250,Spectra_6250
6251,NULL,CAS_RN: NULL,4-Chloro-α-pyrrolidinovalerophenone,CCCC(C(=O)C1=CC=C(C=C1)Cl)N2CCCC2,"InChI=1S/C15H20ClNO/c1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h6-9,14H,2-5,10-11H2,1H3",NIGBFBTVONRYQN-UHFFFAOYSA-N,C15H20ClNO,265.1233,DTXSID1023233,DTXSID1023233,Compound_6251,Spectra_6251
6252,NULL,CAS_RN: NULL,5-AEDB,C1COC2=C1C=C(C=C2)CCN,"InChI=1S/C10H13NO/c11-5-3-8-1-2-10-9(7-8)4-6-12-10/h1-2,7H,3-6,11H2",GDRWGOBKFDGTJB-UHFFFAOYSA-N,C10H13NO,163.0997,DTXSID2045608,DTXSID2045608,Compound_6252,Spectra_6252
6253,NULL,CAS_RN: NULL,Ocfentanil,COCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3F,"InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3",NYISTOZKVCMVEL-UHFFFAOYSA-N,C22H27FN2O2,370.2057,-,-,Compound_6253,Spectra_6253
6254,NULL,CAS_RN: NULL,N-Ethylnorketamine,CCNC1(CCCCC1=O)C2=CC=CC=C2Cl,"InChI=1S/C14H18ClNO/c1-2-16-14(10-6-5-9-13(14)17)11-7-3-4-8-12(11)15/h3-4,7-8,16H,2,5-6,9-10H2,1H3",ITBBBZIIFJJMDU-UHFFFAOYSA-N,C14H18ClNO,251.1077,DTXSID0030956,DTXSID0030956,Compound_6254,Spectra_6254
6255,82657236,CAS_RN: 82657-23-6,U-47700,CN(C)C1CCCCC1N(C)C(=O)C2=CC(=C(C=C2)Cl)Cl,"InChI=1S/C16H22Cl2N2O/c1-19(2)14-6-4-5-7-15(14)20(3)16(21)11-8-9-12(17)13(18)10-11/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m1/s1",JGPNMZWFVRQNGU-HUUCEWRRSA-N,C16H22Cl2N2O,328.1109,-,-,Compound_6255,Spectra_6255
6256,NULL,CAS_RN: NULL,4'-Fluoro-pyrrolidinohexanophenone,FC1=CC=C(C(C(CCCC)N2CCCC2)=O)C=C1.Cl ,"1S/C16H22FNO.ClH/c1-2-3-6-15(18-11-4-5-12-18)16(19)13-7-9-14(17)10-8-13;/h7-10,15H,2-6,11-12H2,1H3;1H",XVXACWJZYANICC-UHFFFAOYSA-N,C16H22FNO.ClH,299.1452,-,-,Compound_6256,Spectra_6256
6257,NULL,CAS_RN: NULL,"2,4-Dimethylmethcathinone",CC1=CC(=C(C=C1)C(=O)C(C)NC)C,"InChI=1S/C12H17NO/c1-8-5-6-11(9(2)7-8)12(14)10(3)13-4/h5-7,10,13H,1-4H3",GMWLLQUZDNDCMN-UHFFFAOYSA-N,C12H17NO,191.1310,DTXSID60201258,DTXSID60201258,Compound_6257,Spectra_6257
6258,120263,CAS_RN: 120-26-3,"3,4-Dimethoxyamphetamine",CC(CC1=CC(=C(C=C1)OC)OC)N,"InChI=1S/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7-8H,6,12H2,1-3H3",KAZPHAGSWZTKDW-UHFFFAOYSA-N,C11H17NO2,195.1259,-,-,Compound_6258,Spectra_6258
6259,NULL,CAS_RN: NULL,"2,4-Dimethoxyamphetamine",CC(CC1=C(C=C(C=C1)OC)OC)N,"InChI=1S/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)7-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3",DQWOZMUBHQPFFF-UHFFFAOYSA-N,C11H17NO2,195.1259,DTXSID20171903,DTXSID20171903,Compound_6259,Spectra_6259
6260,209414164,CAS_RN: 209414-16-4,JWH 022,C=CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C24H21NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h2,4-7,9-15,17H,1,3,8,16H2",IVVCMEGHVSDGFJ-UHFFFAOYSA-N,C24H21NO,339.1623,-,-,Compound_6260,Spectra_6260
6261,2503448,CAS_RN: 2503-44-8,"3',4'-Dihydroxyphenylacetone",CC(=O)CC1=CC(=C(C=C1)O)O,"InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3",JQXBETDGCMQLMK-UHFFFAOYSA-N,C9H10O3,166.0630,-,-,Compound_6261,Spectra_6261
6262,NULL,CAS_RN: NULL,MMDMA,CC(CC1=CC2=C(C(=C1)OC)OCO2)NC,"InChI=1S/C12H17NO3/c1-8(13-2)4-9-5-10(14-3)12-11(6-9)15-7-16-12/h5-6,8,13H,4,7H2,1-3H3",XEULPLUJSUSGMX-UHFFFAOYSA-N,C12H17NO3,223.1208,-,-,Compound_6262,Spectra_6262
6263,NULL,CAS_RN: NULL,"(+/-)-epi CP 47, 497",CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O,"InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18-/m0/s1",ZWWRREXSUJTKNN-WMZOPIPTSA-N,C21H34O2,318.2559,-,-,Compound_6263,Spectra_6263
6264,884483389,CAS_RN: 884483-38-9,"17β-Hydroxy-androstano[3,2-c]isoxazole",CC12CCC3C(C1CCC2O)CCC4C3(CC5=CON=C5C4)C,"InChI=1S/C20H29NO2/c1-19-8-7-16-14(15(19)5-6-18(19)22)4-3-13-9-17-12(11-23-21-17)10-20(13,16)2/h11,13-16,18,22H,3-10H2,1-2H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1",YYWMPTGXJBPRND-YNZDMMAESA-N,C20H29NO2,315.2198,DTXSID1022394,DTXSID1022394,Compound_6264,Spectra_6264
6265,929042397,CAS_RN: 929042-39-7,"[3,2-c]Pyrazole-androst-4-en-17β-ol",[H][C@]12[C@@]([C@@](CC[C@@H]3O)([H])[C@]3(C)CC2)([H])CCC4=CC5=C(C=NN5)C[C@@]41C ,"InChI=1S/C20H28N2O/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17-12(11-21-22-17)10-20(13,16)2/h9,11,14-16,18,23H,3-8,10H2,1-2H3,(H,21,22)/t14-,15-,16-,18-,19-,20-/m0/s1",TZVXVVYNTVBMQS-GJCUDGATSA-N,C20H28N2O,312.2202,-,-,Compound_6265,Spectra_6265
6266,3381882,CAS_RN: 3381-88-2,Methasterone,CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=O)C,"InChI=1S/C21H34O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h13-17,23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,19+,20+,21+/m1/s1",QCWCXSMWLJFBNM-FOVYBZIDSA-N,C21H34O2,318.2559,-,-,Compound_6266,Spectra_6266
6267,2243052,CAS_RN: 2243-05-2,"5α-Androstan-3,6,17-trione",CC12CCC(=O)CC1C(=O)CC3C2CCC4(C3CCC4=O)C,"InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-15H,3-10H2,1-2H3/t12-,13-,14-,15+,18+,19-/m0/s1",MGUDNDBPVZPSQA-JOFNPIDHSA-N,C19H26O3,302.1882,-,-,Compound_6267,Spectra_6267
6268,NULL,CAS_RN: NULL,bk-EABDI,CCC(C(=O)C1=CC2=C(CCC2)C=C1)NCC,"InChI=1S/C15H21NO/c1-3-14(16-4-2)15(17)13-9-8-11-6-5-7-12(11)10-13/h8-10,14,16H,3-7H2,1-2H3",VJXZPPKMTRTYIH-UHFFFAOYSA-N,C15H21NO,231.1623,DTXSID9023592,DTXSID9023592,Compound_6268,Spectra_6268
6269,NULL,CAS_RN: NULL,"3',4'-Trimethylene-α-ethylaminovalerophenone",O=C(C(NCC)CCC)C1=CC(CCC2)=C2C=C1.Cl ,"InChI=1S/C16H23NO.ClH/c1-3-6-15(17-4-2)16(18)14-10-9-12-7-5-8-13(12)11-14;/h9-11,15,17H,3-8H2,1-2H3;1H",HHNUXCDBTDYRJL-UHFFFAOYSA-N,C16H23NO.ClH,281.1546,-,-,Compound_6269,Spectra_6269
6270,NULL,CAS_RN: NULL,"3',4'-Trimethylene-α-pyrrolidinohexanophenone",O=C(C(CCCC)N1CCCC1)C2=CC(CCC3)=C3C=C2.Cl,"InChI=1S/C19H27NO.ClH/c1-2-3-9-18(20-12-4-5-13-20)19(21)17-11-10-15-7-6-8-16(15)14-17;/h10-11,14,18H,2-9,12-13H2,1H3;1H",IPQQTYDIPYVJKB-UHFFFAOYSA-N,C19H27NO.ClH,321.1859,-,-,Compound_6270,Spectra_6270
6271,NULL,CAS_RN: NULL,DL-4662,CCCC(C(=O)C1=CC(=C(C=C1)OC)OC)NCC,"InChI=1S/C15H23NO3/c1-5-7-12(16-6-2)15(17)11-8-9-13(18-3)14(10-11)19-4/h8-10,12,16H,5-7H2,1-4H3",WZVCLFAACAERMB-UHFFFAOYSA-N,C15H23NO3,265.1678,DTXSID30199653,DTXSID30199653,Compound_6271,Spectra_6271
6272,NULL,CAS_RN: NULL,Thiopropamine,CC(CC1=CC=CS1)N,"InChI=1S/C7H11NS/c1-6(8)5-7-3-2-4-9-7/h2-4,6H,5,8H2,1H3",NYVQQTOGYLBBDQ-UHFFFAOYSA-N,C7H11NS,141.0612,-,-,Compound_6272,Spectra_6272
6273,NULL,CAS_RN: NULL,25T4-NBOMe,COC1=CC(CCNCC2=C(OC)C=CC=C2)=C(OC)C=C1SC(C)C.Cl ,"InChI=1S/C21H29NO3S.ClH/c1-15(2)26-21-13-19(24-4)16(12-20(21)25-5)10-11-22-14-17-8-6-7-9-18(17)23-3;/h6-9,12-13,15,22H,10-11,14H2,1-5H3;1H",JJPMHWMYUDTAOS-UHFFFAOYSA-N,C21H29NO3S.ClH,411.1635,-,-,Compound_6273,Spectra_6273
6274,NULL,CAS_RN: NULL,Allylescaline,COC1=CC(=CC(=C1OCC=C)OC)CCN,"InChI=1S/C13H19NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3",JNUAYHHGCXYBHX-UHFFFAOYSA-N,C13H19NO3,237.1365,DTXSID0037102,DTXSID0037102,Compound_6274,Spectra_6274
6275,895152666,CAS_RN: 895152-66-6,"(1H-Indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone",CC1(C(C1(C)C)C(=O)C2=CNC3=CC=CC=C32)C,"InChI=1S/C16H19NO/c1-15(2)14(16(15,3)4)13(18)11-9-17-12-8-6-5-7-10(11)12/h5-9,14,17H,1-4H3",WYZQBEQQQKCTHM-UHFFFAOYSA-N,C16H19NO,241.1467,-,-,Compound_6275,Spectra_6275
6276,NULL,CAS_RN: NULL,(+/-)-Lefetamine,CN(C)C(CC1=CC=CC=C1)C2=CC=CC=C2,"InChI=1S/C16H19N/c1-17(2)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3",YEJZJVJJPVZXGX-UHFFFAOYSA-N,C16H19N,225.1517,-,-,Compound_6276,Spectra_6276
6277,359831,CAS_RN: 359-83-1,(-)-Pentazocine,CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O,"InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3",VOKSWYLNZZRQPF-UHFFFAOYSA-N,C19H27NO,285.2093,-,-,Compound_6277,Spectra_6277
6278,NULL,CAS_RN: NULL,MMB-FUBINACA,CC(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,"InChI=1S/C21H22FN3O3/c1-13(2)18(21(27)28-3)23-20(26)19-16-6-4-5-7-17(16)25(24-19)12-14-8-10-15(22)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,23,26)",FRFFLYJQPCIIQB-UHFFFAOYSA-N,C21H22FN3O3,383.1645,-,-,Compound_6278,Spectra_6278
6279,NULL,CAS_RN: NULL,Primobolan,CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4C3(C(=CC(=O)C4)C)C)C,"InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1",TXUICONDJPYNPY-FRXWOFFRSA-N,C27H42O3,414.3134,DTXSID3034113,DTXSID3034113,Compound_6279,Spectra_6279
6280,NULL,CAS_RN: NULL,JWH 200 analog 1,O=C(/C=C(C(C)(C)C)\C)C1=CN(CCN2CCOCC2)C3=CC=CC=C31,"InChI=1S/C22H30N2O2/c1-17(22(2,3)4)15-21(25)19-16-24(20-8-6-5-7-18(19)20)10-9-23-11-13-26-14-12-23/h5-8,15-16H,9-14H2,1-4H3/b17-15+",MBMNSYXHFHEPMX-BMRADRMJSA-N,C22H30N2O2,354.2307,-,-,Compound_6280,Spectra_6280
6281,4642959,CAS_RN: 4642-95-9,Trendione,CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2=O,"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16H,2-7H2,1H3/t15-,16+,18+/m1/s1",KBSXJBBFQODDTQ-RYRKJORJSA-N,C18H20O2,268.1463,-,-,Compound_6281,Spectra_6281
6282,NULL,CAS_RN: NULL,PTI-2,CCCCCN1C=C(C2=CC=CC=C21)C3=NC(=CS3)CN(CCOC)C(C)C,"InChI=1S/C23H33N3OS/c1-5-6-9-12-26-16-21(20-10-7-8-11-22(20)26)23-24-19(17-28-23)15-25(18(2)3)13-14-27-4/h7-8,10-11,16-18H,5-6,9,12-15H2,1-4H3",PSAKYYVEVVAWJL-UHFFFAOYSA-N,C23H33N3OS,399.2344,DTXSID30170003,DTXSID30170003,Compound_6282,Spectra_6282
6283,2722750,CAS_RN: 2722-75-0,17α-Methyl-androstan-3-hydroxyimine-17β-ol,C[C@@]12[C@](CC[C@@]2(O)C)([H])[C@]3([H])CC[C@@]4([H])C/C(CC[C@]4(C)[C@@]3([H])CC1)=N/O,"InChI=1S/C20H33NO2/c1-18-9-6-14(21-23)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13,15-17,22-23H,4-12H2,1-3H3/b21-14+/t13-,15+,16-,17-,18-,19-,20-/m0/s1",OZDYENBGCZIXOP-ZYWZIWGGSA-N,C20H33NO2,319.2511,DTXSID60230644,DTXSID60230644,Compound_6283,Spectra_6283
6284,1046140322,CAS_RN: 1046140-32-2,MCHB-1,CCN(CC)C(=O)C1=CC2=C(C=C1)N(C(=N2)CC3=CC=C(C=C3)OCC)CC4CCCCC4,"InChI=1S/C28H37N3O2/c1-4-30(5-2)28(32)23-14-17-26-25(19-23)29-27(31(26)20-22-10-8-7-9-11-22)18-21-12-15-24(16-13-21)33-6-3/h12-17,19,22H,4-11,18,20H2,1-3H3",WRVZBXHTUOPQJS-UHFFFAOYSA-N,C28H37N3O2,447.2886,DTXSID6023369,DTXSID6023369,Compound_6284,Spectra_6284
6285,NULL,CAS_RN: NULL,6-Chloro-MDMA,CC(CC1=CC2=C(C=C1Cl)OCO2)NC,"InChI=1S/C11H14ClNO2/c1-7(13-2)3-8-4-10-11(5-9(8)12)15-6-14-10/h4-5,7,13H,3,6H2,1-2H3",UUGIOXDVHPQROZ-UHFFFAOYSA-N,C11H14ClNO2,227.0713,-,-,Compound_6285,Spectra_6285
6286,NULL,CAS_RN: NULL,6-Bromo-MDMA,CC(Cc1cc2c(cc1Br)OCO2)NC.Cl,"InChI=1S/C11H14BrNO2.ClH/c1-7(13-2)3-8-4-10-11(5-9(8)12)15-6-14-10;/h4-5,7,13H,3,6H2,1-2H3;1H",RBKYMEVDVUNODQ-UHFFFAOYSA-N,C11H14BrNO2.ClH,306.9975,-,-,Compound_6286,Spectra_6286
6287,NULL,CAS_RN: NULL,4-Methoxy DiPT,CC(C)N(CCC1=CNC2=C1C(=CC=C2)OC)C(C)C,"InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)10-9-14-11-18-15-7-6-8-16(20-5)17(14)15/h6-8,11-13,18H,9-10H2,1-5H3",WIVWUNUDMXNQJD-UHFFFAOYSA-N,C17H26N2O,274.2045,DTXSID9023461,DTXSID9023461,Compound_6287,Spectra_6287
6288,NULL,CAS_RN: NULL,6-Methoxy DiPT,CC(C)N(CCC1=CNC2=C1C=CC(=C2)OC)C(C)C,"InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-10-15(20-5)6-7-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3",VVHSFCPALYIWMT-UHFFFAOYSA-N,C17H26N2O,274.2045,DTXSID8036499,DTXSID8036499,Compound_6288,Spectra_6288
6289,NULL,CAS_RN: NULL,7-Methoxy DiPT,CC(C)N(C(C)C)CCC1=CNC2=C1C=CC=C2OC.Cl ,"InChI=1S/C17H26N2O.ClH/c1-12(2)19(13(3)4)10-9-14-11-18-17-15(14)7-6-8-16(17)20-5;/h6-8,11-13,18H,9-10H2,1-5H3;1H",HQYGIECPVFWIPR-UHFFFAOYSA-N,C17H26N2O.ClH,310.1812,-,-,Compound_6289,Spectra_6289
6290,59708520,CAS_RN: 59708-52-0,Carfentanil,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC,"InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3",YDSDEBIZUNNPOB-UHFFFAOYSA-N,C24H30N2O3,394.2256,-,-,Compound_6290,Spectra_6290
6291,3965977,CAS_RN: 3965-97-7,4-Methoxy DMT,CN(C)CCC1=CNC2=C1C(=CC=C2)OC,"InChI=1S/C13H18N2O/c1-15(2)8-7-10-9-14-11-5-4-6-12(16-3)13(10)11/h4-6,9,14H,7-8H2,1-3H3",HFYHBTWTJDAYGW-UHFFFAOYSA-N,C13H18N2O,218.1419,-,-,Compound_6291,Spectra_6291
6292,NULL,CAS_RN: NULL,"N,N-Dimethylpentylone",CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C,"InChI=1S/C14H19NO3/c1-4-5-11(15(2)3)14(16)10-6-7-12-13(8-10)18-9-17-12/h6-8,11H,4-5,9H2,1-3H3",PQTJKFUXRBKONZ-UHFFFAOYSA-N,C14H19NO3,249.1365,-,-,Compound_6292,Spectra_6292
6293,166599639,CAS_RN: 166599-63-9,"WIN 54,461",CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)Br)C(=O)C4=CC=C(C=C4)OC,"InChI=1S/C23H25BrN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3",DUYGSAPQVOBOCS-UHFFFAOYSA-N,C23H25BrN2O3,456.1049,-,-,Compound_6293,Spectra_6293
6294,NULL,CAS_RN: NULL,3-Methoxyamphetamine,CC(CC1=CC(=CC=C1)OC)N,"InChI=1S/C10H15NO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6,11H2,1-2H3",VEJWNIYARKAHFI-UHFFFAOYSA-N,C10H15NO,165.1154,-,-,Compound_6294,Spectra_6294
6295,NULL,CAS_RN: NULL,2-Methoxyamphetamine,CC(CC1=CC=CC=C1OC)N,"InChI=1S/C10H15NO/c1-8(11)7-9-5-3-4-6-10(9)12-2/h3-6,8H,7,11H2,1-2H3",VBAHFEPKESUPDE-UHFFFAOYSA-N,C10H15NO,165.1154,-,-,Compound_6295,Spectra_6295
6296,824959877,CAS_RN: 824959-87-7,JWH-180,CCCC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCC,"InChI=1S/C25H25NO/c1-3-9-18-14-15-22(20-11-6-5-10-19(18)20)25(27)23-17-26(16-4-2)24-13-8-7-12-21(23)24/h5-8,10-15,17H,3-4,9,16H2,1-2H3",BMOMWXXAVVSIRU-UHFFFAOYSA-N,C25H25NO,355.1936,-,-,Compound_6296,Spectra_6296
6297,NULL,CAS_RN: NULL,PRE-084,C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3,"InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2",RQHKZUBCUZVZEF-UHFFFAOYSA-N,C19H27NO3,317.1991,DTXSID90874252,DTXSID90874252,Compound_6297,Spectra_6297
6298,NULL,CAS_RN: NULL,7-APDB,CC(CC1=CC=CC2=C1OCC2)N,"InChI=1S/C11H15NO/c1-8(12)7-10-4-2-3-9-5-6-13-11(9)10/h2-4,8H,5-7,12H2,1H3",FVHLRYWNSYCTAK-UHFFFAOYSA-N,C11H15NO,177.1154,-,-,Compound_6298,Spectra_6298
6299,NULL,CAS_RN: NULL,PCEEA,CCOCCNC1(CCCCC1)C2=CC=CC=C2,"InChI=1S/C16H25NO/c1-2-18-14-13-17-16(11-7-4-8-12-16)15-9-5-3-6-10-15/h3,5-6,9-10,17H,2,4,7-8,11-14H2,1H3",PRQVCBDFWYTXDD-UHFFFAOYSA-N,C16H25NO,247.1936,DTXSID90179739,DTXSID90179739,Compound_6299,Spectra_6299
6300,NULL,CAS_RN: NULL,2-Amino-1-phenylbutane,CCC(CC1=CC=CC=C1)N,"InChI=1S/C10H15N/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8,11H2,1H3",IOLQWLOHKZENDW-UHFFFAOYSA-N,C10H15N,149.1204,-,-,Compound_6300,Spectra_6300
6301,NULL,CAS_RN: NULL,UR-144 N-(5-Methylhexyl) analog,CC(C)CCCCN1C=C(C(C2C(C)(C)C2(C)C)=O)C3=C1C=CC=C3,"InChI=1S/C23H33NO/c1-16(2)11-9-10-14-24-15-18(17-12-7-8-13-19(17)24)20(25)21-22(3,4)23(21,5)6/h7-8,12-13,15-16,21H,9-11,14H2,1-6H3",JOVRITWYDROVAQ-UHFFFAOYSA-N,C23H33NO,339.2562,-,-,Compound_6301,Spectra_6301
6302,70435062,CAS_RN: 70435-06-2,"CP 47,497-C6-Homolog",CCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O,"InChI=1S/C20H32O2/c1-4-5-6-12-20(2,3)16-10-11-18(19(22)14-16)15-8-7-9-17(21)13-15/h10-11,14-15,17,21-22H,4-9,12-13H2,1-3H3/t15-,17+/m0/s1",KQUGQXNYBWYGAI-DOTOQJQBSA-N,C20H32O2,304.2402,-,-,Compound_6302,Spectra_6302
6303,NULL,CAS_RN: NULL,2-Chloroamphetamine,CC(CC1=CC=CC=C1Cl)N,"InChI=1S/C9H12ClN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3",IQHHOHJDIZRBGM-UHFFFAOYSA-N,C9H12ClN,169.0658,-,-,Compound_6303,Spectra_6303
6304,NULL,CAS_RN: NULL,3-Chloroamphetamine,CC(CC1=CC(=CC=C1)Cl)N,"InChI=1S/C9H12ClN/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5,11H2,1H3",ORWQJKNRYUIFJU-UHFFFAOYSA-N,C9H12ClN,169.0658,DTXSID10187472,DTXSID10187472,Compound_6304,Spectra_6304
6305,NULL,CAS_RN: NULL,4-Chloroamphetamine,CC(CC1=CC=C(C=C1)Cl)N,"InChI=1S/C9H12ClN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3",WWPITPSIWMXDPE-UHFFFAOYSA-N,C9H12ClN,169.0658,-,-,Compound_6305,Spectra_6305
6306,NULL,CAS_RN: NULL,2-Bromoamphetamine,CC(CC1=CC=CC=C1Br)N,"InChI=1S/C9H12BrN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3",VGJBPBDFJNFFRO-UHFFFAOYSA-N,C9H12BrN,213.0153,-,-,Compound_6306,Spectra_6306
6307,NULL,CAS_RN: NULL,4-Bromoamphetamine,CC(CC1=CC=C(C=C1)Br)N,"InChI=1S/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3",SMNXUMMCCOZPPN-UHFFFAOYSA-N,C9H12BrN,213.0153,-,-,Compound_6307,Spectra_6307
6308,NULL,CAS_RN: NULL,4-Iodoamphetamine,CC(CC1=CC=C(C=C1)I)N,"InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3",VZPKOWYCGWOYRF-UHFFFAOYSA-N,C9H12IN,261.0014,-,-,Compound_6308,Spectra_6308
6309,NULL,CAS_RN: NULL,2-Iodoamphetamine,CC(CC1=CC=CC=C1I)N,"InChI=1S/C9H12IN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3",WSTDXRKNIDTRHW-UHFFFAOYSA-N,C9H12IN,261.0014,-,-,Compound_6309,Spectra_6309
6310,NULL,CAS_RN: NULL,3-Iodoamphetamine,CC(CC1=CC(=CC=C1)I)N,"InChI=1S/C9H12IN/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5,11H2,1H3",SSMQECSVMNPOLS-UHFFFAOYSA-N,C9H12IN,261.0014,DTXSID80424381,DTXSID80424381,Compound_6310,Spectra_6310
6311,NULL,CAS_RN: NULL,2-Ethylamino-1-phenylbutane,CCC(CC1=CC=CC=C1)NCC,"InChI=1S/C12H19N/c1-3-12(13-4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3",KHWYSUBVXWWBRB-UHFFFAOYSA-N,C12H19N,177.1517,-,-,Compound_6311,Spectra_6311
6312,NULL,CAS_RN: NULL,3-Bromoamphetamine,CC(CC1=CC(=CC=C1)Br)N,"InChI=1S/C9H12BrN/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5,11H2,1H3",ATRSAWXXYCBXLI-UHFFFAOYSA-N,C9H12BrN,213.0153,DTXSID80660348,DTXSID80660348,Compound_6312,Spectra_6312
6313,NULL,CAS_RN: NULL,Hydroxyamphetamine,CC(CC1=CC=C(C=C1)O)N,"InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3",GIKNHHRFLCDOEU-UHFFFAOYSA-N,C9H13NO,151.0997,DTXSID10647203,DTXSID10647203,Compound_6313,Spectra_6313
6314,NULL,CAS_RN: NULL,α-Dimethylaminopentiophenone,CCCC(C(=O)C1=CC=CC=C1)N(C)C,"InChI=1S/C13H19NO/c1-4-8-12(14(2)3)13(15)11-9-6-5-7-10-11/h5-7,9-10,12H,4,8H2,1-3H3",WFXNELBKSSVCEJ-UHFFFAOYSA-N,C13H19NO,205.1467,-,-,Compound_6314,Spectra_6314
6315,NULL,CAS_RN: NULL,4-APDB,CC(CC1=C2CCOC2=CC=C1)N,"InChI=1S/C11H15NO/c1-8(12)7-9-3-2-4-11-10(9)5-6-13-11/h2-4,8H,5-7,12H2,1H3",LTXYRVJSOQKJAH-UHFFFAOYSA-N,C11H15NO,177.1154,-,-,Compound_6315,Spectra_6315
6316,1801338260,CAS_RN: 1801338-26-0,5-Fluoro ABICA,CC(C)C(C(=O)N)NC(=O)C1=CN(C2=CC=CC=C21)CCCCCF,"InChI=1S/C19H26FN3O2/c1-13(2)17(18(21)24)22-19(25)15-12-23(11-7-3-6-10-20)16-9-5-4-8-14(15)16/h4-5,8-9,12-13,17H,3,6-7,10-11H2,1-2H3,(H2,21,24)(H,22,25)/t17-/m0/s1",GQYZBLMAONPUNX-KRWDZBQOSA-N,C19H26FN3O2,347.2009,-,-,Compound_6316,Spectra_6316
6317,NULL,CAS_RN: NULL,Difenoxin,C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)",UFIVBRCCIRTJTN-UHFFFAOYSA-N,C28H28N2O2,424.2151,DTXSID7046754,DTXSID7046754,Compound_6317,Spectra_6317
6318,NULL,CAS_RN: NULL,a-Pyrrolidinohexanophenone,CCCCC(C(=O)C1=CC=CC=C1)N2CCCC2,"InChI=1S/C16H23NO/c1-2-3-11-15(17-12-7-8-13-17)16(18)14-9-5-4-6-10-14/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3",KYIJLDDXQWBNGX-UHFFFAOYSA-N,C16H23NO,245.1780,-,-,Compound_6318,Spectra_6318
6319,NULL,CAS_RN: NULL,PTI-1,CCCCCN1C=C(C2=CC=CC=C21)C3=NC(=CS3)CN(CC)CC,"InChI=1S/C21H29N3S/c1-4-7-10-13-24-15-19(18-11-8-9-12-20(18)24)21-22-17(16-25-21)14-23(5-2)6-3/h8-9,11-12,15-16H,4-7,10,13-14H2,1-3H3",PCNLLVFKBKMRDB-UHFFFAOYSA-N,C21H29N3S,355.2082,DTXSID80873491,DTXSID80873491,Compound_6319,Spectra_6319
6320,NULL,CAS_RN: NULL,4'-Methyl-N-methylhexanophenone,CC1=CC=C(C(C(CCCC)NC)=O)C=C1.Cl ,"InChI=1S/C14H21NO.ClH/c1-4-5-6-13(15-3)14(16)12-9-7-11(2)8-10-12;/h7-10,13,15H,4-6H2,1-3H3;1H",FCRSRTBQXDJYRG-UHFFFAOYSA-N,C14H21NO.ClH,255.1390,-,-,Compound_6320,Spectra_6320
6321,5140283,CAS_RN: 5140-28-3,3-Acetylmorphine,CC(=O)OC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1,"InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1",GMLREHXYJDLZOU-LEPYJNQMSA-N,C19H21NO4,327.1471,-,-,Compound_6321,Spectra_6321
6322,NULL,CAS_RN: NULL,α-Piperidinobutiophenone,CCC(C(=O)C1=CC=CC=C1)N2CCCCC2,"InChI=1S/C15H21NO/c1-2-14(16-11-7-4-8-12-16)15(17)13-9-5-3-6-10-13/h3,5-6,9-10,14H,2,4,7-8,11-12H2,1H3",VFLPICJWFQLLSY-UHFFFAOYSA-N,C15H21NO,231.1623,-,-,Compound_6322,Spectra_6322
6323,1227293153,CAS_RN: 1227293-15-3,"N-Acetyl-3,4-methylenedioxymethcathinone",CC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C(=O)C,"InChI=1S/C13H15NO4/c1-8(14(3)9(2)15)13(16)10-4-5-11-12(6-10)18-7-17-11/h4-6,8H,7H2,1-3H3",SFBOFEWMUYVYDF-UHFFFAOYSA-N,C13H15NO4,249.1001,-,-,Compound_6323,Spectra_6323
6324,NULL,CAS_RN: NULL,Mescaline NBOMe,COC1=CC=CC=C1CNCCC2=CC(=C(C(=C2)OC)OC)OC,"InChI=1S/C19H25NO4/c1-21-16-8-6-5-7-15(16)13-20-10-9-14-11-17(22-2)19(24-4)18(12-14)23-3/h5-8,11-12,20H,9-10,13H2,1-4H3",USPSMWCGHVXKMN-UHFFFAOYSA-N,C19H25NO4,331.1784,-,-,Compound_6324,Spectra_6324
6325,3625078,CAS_RN: 3625-07-8,Mebolazine,CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=NN=C5CC6CCC7C8CCC(C8(CCC7C6(CC5C)C)C)(C)O)C,"InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35-,44-36-/t25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,37+,38+,39+,40+,41+,42+/m1/s1",POPWFGNRCCUJGU-QQZDHCPGSA-N,C42H68N2O2,632.5281,-,-,Compound_6325,Spectra_6325
6326,501927293,CAS_RN: 501927-29-3,MN-25-2-Methyl derivative,CC1=C(C2=C(N1CCN3CCOCC3)C(=CC=C2)OC)C(=O)NC4C(C5CCC4(C5)C)(C)C,"InChI=1S/C27H39N3O3/c1-18-22(24(31)28-25-26(2,3)19-9-10-27(25,4)17-19)20-7-6-8-21(32-5)23(20)30(18)12-11-29-13-15-33-16-14-29/h6-8,19,25H,9-17H2,1-5H3,(H,28,31)/t19-,25-,27+/m1/s1",XWGGGOMMJKYRJR-JRLVAEJTSA-N,C27H39N3O3,453.2991,-,-,Compound_6326,Spectra_6326
6327,70435084,CAS_RN: 70435-08-4,"CP 47,497-C9-homolog",CCCCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O,"InChI=1S/C23H38O2/c1-4-5-6-7-8-9-15-23(2,3)19-13-14-21(22(25)17-19)18-11-10-12-20(24)16-18/h13-14,17-18,20,24-25H,4-12,15-16H2,1-3H3/t18-,20+/m0/s1",BIGNODGYJZJTBM-AZUAARDMSA-N,C23H38O2,346.2872,-,-,Compound_6327,Spectra_6327
6328,146322089,CAS_RN: 146322-08-9,MDA 2-aldoxime analog,CC(CC1=CC2=C(C=C1)OCO2)C=NO,"InChI=1S/C11H13NO3/c1-8(6-12-13)4-9-2-3-10-11(5-9)15-7-14-10/h2-3,5-6,8,13H,4,7H2,1H3/b12-6+",ISLHQWBNLXYVQG-WUXMJOGZSA-N,C11H13NO3,207.0895,DTXSID40208427,DTXSID40208427,Compound_6328,Spectra_6328
6329,858215051,CAS_RN: 858215-05-1,MDA 2-amido analog,CC(CC1=CC2=C(C=C1)OCO2)C(=O)N,"InChI=1S/C11H13NO3/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-3,5,7H,4,6H2,1H3,(H2,12,13)",WJHISTBMGKCBDJ-UHFFFAOYSA-N,C11H13NO3,207.0895,DTXSID20475892,DTXSID20475892,Compound_6329,Spectra_6329
6330,NULL,CAS_RN: NULL,PCMPA,COCCCNC1(CCCCC1)C2=CC=CC=C2,"InChI=1S/C16H25NO/c1-18-14-8-13-17-16(11-6-3-7-12-16)15-9-4-2-5-10-15/h2,4-5,9-10,17H,3,6-8,11-14H2,1H3",OWOACIUDSBGLMN-UHFFFAOYSA-N,C16H25NO,247.1936,-,-,Compound_6330,Spectra_6330
6331,NULL,CAS_RN: NULL,PCPr,CCCNC1(CCCCC1)C2=CC=CC=C2,"InChI=1S/C15H23N/c1-2-13-16-15(11-7-4-8-12-15)14-9-5-3-6-10-14/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3",KHXNTQRMMGXPQW-UHFFFAOYSA-N,C15H23N,217.1830,-,-,Compound_6331,Spectra_6331
6332,NULL,CAS_RN: NULL,4-Methylmethamphetamine,CC1=CC=C(C=C1)CC(C)NC,"InChI=1S/C11H17N/c1-9-4-6-11(7-5-9)8-10(2)12-3/h4-7,10,12H,8H2,1-3H3",GAIWFPOJOHUEBL-UHFFFAOYSA-N,C11H17N,163.1361,-,-,Compound_6332,Spectra_6332
6333,NULL,CAS_RN: NULL,2C-D,CC1=CC(=C(C=C1OC)CCN)OC,"InChI=1S/C11H17NO2/c1-8-6-11(14-3)9(4-5-12)7-10(8)13-2/h6-7H,4-5,12H2,1-3H3",UNQQFDCVEMVQHM-UHFFFAOYSA-N,C11H17NO2,195.1259,-,-,Compound_6333,Spectra_6333
6334,NULL,CAS_RN: NULL,2C-T-4,CC(C)SC1=C(C=C(C(=C1)OC)CCN)OC,"InChI=1S/C13H21NO2S/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3",HDYZSVKZKDPLDT-UHFFFAOYSA-N,C13H21NO2S,255.1293,DTXSID80669851,DTXSID80669851,Compound_6334,Spectra_6334
6335,215655428,CAS_RN: 215655-42-8,tert-Butyl N-{2-[2-amino-4-(trifluoromethyl)anilino]ethyl}carbamate,CC(C)(C)OC(=O)NCCNC1=C(C=C(C=C1)C(F)(F)F)N,"InChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)20-7-6-19-11-5-4-9(8-10(11)18)14(15,16)17/h4-5,8,19H,6-7,18H2,1-3H3,(H,20,21)",LBPALYCQELHDIC-UHFFFAOYSA-N,C14H20F3N3O2,319.1508,DTXSID40160819,DTXSID40160819,Compound_6335,Spectra_6335
6336,NULL,CAS_RN: NULL,N-(1-Benzylpiperidin-4-yl)-N'-pyridin-3-ylthiourea,C1CN(CCC1NC(=S)NC2=CN=CC=C2)CC3=CC=CC=C3,"InChI=1S/C18H22N4S/c23-18(21-17-7-4-10-19-13-17)20-16-8-11-22(12-9-16)14-15-5-2-1-3-6-15/h1-7,10,13,16H,8-9,11-12,14H2,(H2,20,21,23)",RQMLOTDTVWVVKB-UHFFFAOYSA-N,C18H22N4S,326.1565,-,-,Compound_6336,Spectra_6336
6337,NULL,CAS_RN: NULL,MMDA,CC(CC1=CC2=C(C(=C1)OC)OCO2)N,"InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3",YQYUWUKDEVZFDB-UHFFFAOYSA-N,C11H15NO3,209.1052,-,-,Compound_6337,Spectra_6337
6338,NULL,CAS_RN: NULL,"9-Phenylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine",C1=CC=C(C=C1)C2=CSC3=C2C4=NN=CN4C=N3,InChI=1S/C13H8N4S/c1-2-4-9(5-3-1)10-6-18-13-11(10)12-16-15-8-17(12)7-14-13/h1-8H,IHYCWHDELTTWEI-UHFFFAOYSA-N,C13H8N4S,252.0470,DTXSID50874112,DTXSID50874112,Compound_6338,Spectra_6338
6339,NULL,CAS_RN: NULL,"3-[(5-Chloro-1,3-benzothiazol-2-yl)thio]-5,5-dimethylcyclohex-2-en-1-one",CC1(CC(=CC(=O)C1)SC2=NC3=C(S2)C=CC(=C3)Cl)C,"InChI=1S/C15H14ClNOS2/c1-15(2)7-10(18)6-11(8-15)19-14-17-12-5-9(16)3-4-13(12)20-14/h3-6H,7-8H2,1-2H3",IORJOKCIHBBZIJ-UHFFFAOYSA-N,C15H14ClNOS2,323.0205,-,-,Compound_6339,Spectra_6339
6340,99996653,CAS_RN: 99996-65-3,"[3,2-c]Pyrazole-5α-androstan-17β-ol",CC12CCC3C(C1CCC2O)CCC4C3(CC5=C(C4)NN=C5)C,"InChI=1S/C20H30N2O/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17-12(11-21-22-17)10-20(13,16)2/h11,13-16,18,23H,3-10H2,1-2H3,(H,21,22)/t13-,14-,15-,16-,18-,19-,20-/m0/s1",GZCJWTCFQKPYQN-YNZDMMAESA-N,C20H30N2O,314.2358,-,-,Compound_6340,Spectra_6340
6341,NULL,CAS_RN: NULL,N-{3-[4-(2-Chloro-6-fluorobenzyl)piperazino]propyl}-3-(trifluoromethyl)benzamide,C1CN(CCN1CCCNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=C(C=CC=C3Cl)F,"InChI=1S/C22H24ClF4N3O/c23-19-6-2-7-20(24)18(19)15-30-12-10-29(11-13-30)9-3-8-28-21(31)16-4-1-5-17(14-16)22(25,26)27/h1-2,4-7,14H,3,8-13,15H2,(H,28,31)",HJUKQQXQGYFPBD-UHFFFAOYSA-N,C22H24ClF4N3O,457.1544,-,-,Compound_6341,Spectra_6341
6342,NULL,CAS_RN: NULL,Diethyl 2-{[2-[4-(ethoxycarbonyl)piperidino]-5-(trifluoromethyl)anilino]methylidene}malonate,CCOC(=O)C1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)NC=C(C(=O)OCC)C(=O)OCC,"InChI=1S/C23H29F3N2O6/c1-4-32-20(29)15-9-11-28(12-10-15)19-8-7-16(23(24,25)26)13-18(19)27-14-17(21(30)33-5-2)22(31)34-6-3/h7-8,13-15,27H,4-6,9-12H2,1-3H3",GQYCCTOENKXCCD-UHFFFAOYSA-N,C23H29F3N2O6,486.1978,-,-,Compound_6342,Spectra_6342
6343,NULL,CAS_RN: NULL,"N-[4-(3-Chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-N'-[(4-nitrobenzoyl)oxy]iminoformamide",Cc1ccc(cc1Cl)c1c(C)sc(N=CNOC(=O)c2ccc(cc2)N(=O)=O)n1,"InChI=1S/C19H15ClN4O4S/c1-11-3-4-14(9-16(11)20)17-12(2)29-19(23-17)21-10-22-28-18(25)13-5-7-15(8-6-13)24(26)27/h3-10H,1-2H3,(H,21,22,23)",SXKGJVNKFAPMSV-UHFFFAOYSA-N,C19H15ClN4O4S,430.0503,-,-,Compound_6343,Spectra_6343
6344,NULL,CAS_RN: NULL,"N3-(2-Mercapto-4-oxo-3,4-dihydroquinazolin-3-yl)nicotinamide",C1=CC=C2C(=C1)C(=O)N(C(=S)N2)NC(=O)C3=CN=CC=C3,"InChI=1S/C14H10N4O2S/c19-12(9-4-3-7-15-8-9)17-18-13(20)10-5-1-2-6-11(10)16-14(18)21/h1-8H,(H,16,21)(H,17,19)",RUKJUGJTYJIBAZ-UHFFFAOYSA-N,C14H10N4O2S,298.0524,-,-,Compound_6344,Spectra_6344
6345,NULL,CAS_RN: NULL,4-Methoxy-N-pyridin-3-ylbenzamide,COC1=CC=C(C=C1)C(=O)NC2=CN=CC=C2,"InChI=1S/C13H12N2O2/c1-17-12-6-4-10(5-7-12)13(16)15-11-3-2-8-14-9-11/h2-9H,1H3,(H,15,16)",UZFNEWHJUPYYSZ-UHFFFAOYSA-N,C13H12N2O2,228.0899,-,-,Compound_6345,Spectra_6345
6346,NULL,CAS_RN: NULL,"N1-(4-Hydroxy-6-methylquinazolin-2-yl)-2,2-dimethylpropanamide",CC1=CC2=C(C=C1)NC(=NC2=O)NC(=O)C(C)(C)C,"InChI=1S/C14H17N3O2/c1-8-5-6-10-9(7-8)11(18)16-13(15-10)17-12(19)14(2,3)4/h5-7H,1-4H3,(H2,15,16,17,18,19)",RECSOKOLCCTIMD-UHFFFAOYSA-N,C14H17N3O2,259.1321,-,-,Compound_6346,Spectra_6346
6347,NULL,CAS_RN: NULL,2-(Cinnamylthio)-6-propylpyrimidin-4-ol,CCCC1=CC(=O)N=C(N1)SCC=CC2=CC=CC=C2,"InChI=1S/C16H18N2OS/c1-2-7-14-12-15(19)18-16(17-14)20-11-6-10-13-8-4-3-5-9-13/h3-6,8-10,12H,2,7,11H2,1H3,(H,17,18,19)/b10-6+",DMKBESUPDSQJRJ-UXBLZVDNSA-N,C16H18N2OS,286.1140,-,-,Compound_6347,Spectra_6347
6348,NULL,CAS_RN: NULL,"2-Furyl{4-[3-(2-thienyl)-1,2,4-thiadiazol-5-yl]piperazino}methanone",C1CN(CCN1C2=NC(=NS2)C3=CC=CS3)C(=O)C4=CC=CO4,"InChI=1S/C15H14N4O2S2/c20-14(11-3-1-9-21-11)18-5-7-19(8-6-18)15-16-13(17-23-15)12-4-2-10-22-12/h1-4,9-10H,5-8H2",MDESRZRSSITAKK-UHFFFAOYSA-N,C15H14N4O2S2,346.0558,-,-,Compound_6348,Spectra_6348
6349,NULL,CAS_RN: NULL,2-Pyridyl(2-quinolyl)methanone,C1=CC=C2C(=C1)C=CC(=N2)C(=O)C3=CC=CC=N3,InChI=1S/C15H10N2O/c18-15(13-7-3-4-10-16-13)14-9-8-11-5-1-2-6-12(11)17-14/h1-10H,NCTFUSHEDTZFOU-UHFFFAOYSA-N,C15H10N2O,234.0793,-,-,Compound_6349,Spectra_6349
6350,NULL,CAS_RN: NULL,"Methyl N-(2,6-dichlorobenzylidene)-{[(dimethylamino)methylidene]amino}methanehydrazonothioate",CN(C)C=NC(=NN=CC1=C(C=CC=C1Cl)Cl)SC,"InChI=1S/C12H14Cl2N4S/c1-18(2)8-15-12(19-3)17-16-7-9-10(13)5-4-6-11(9)14/h4-8H,1-3H3",XJRYTCAUNYCDKN-UHFFFAOYSA-N,C12H14Cl2N4S,316.0316,-,-,Compound_6350,Spectra_6350
6351,NULL,CAS_RN: NULL,"N-(tert-Butyl)-2-[2-(2,4-dichlorophenoxy)acetyl]decahydroisoquinoline-3-carboxamide",CC(C)(C)NC(=O)C1CC2CCCCC2CN1C(=O)COC3=C(C=C(C=C3)Cl)Cl,"InChI=1S/C22H30Cl2N2O3/c1-22(2,3)25-21(28)18-10-14-6-4-5-7-15(14)12-26(18)20(27)13-29-19-9-8-16(23)11-17(19)24/h8-9,11,14-15,18H,4-7,10,12-13H2,1-3H3,(H,25,28)",QMVOXAWPEHZFSI-UHFFFAOYSA-N,C22H30Cl2N2O3,440.1633,DTXSID3023134,DTXSID3023134,Compound_6351,Spectra_6351
6352,NULL,CAS_RN: NULL,4-{3-[(2-Furylcarbonyl)amino]butyl}-2-methoxyphenyl 2-furoate,CC(CCC1=CC(=C(C=C1)OC(=O)C2=CC=CO2)OC)NC(=O)C3=CC=CO3,"InChI=1S/C21H21NO6/c1-14(22-20(23)17-5-3-11-26-17)7-8-15-9-10-16(19(13-15)25-2)28-21(24)18-6-4-12-27-18/h3-6,9-14H,7-8H2,1-2H3,(H,22,23)",DAJHWCFJZKGXPL-UHFFFAOYSA-N,C21H21NO6,383.1369,-,-,Compound_6352,Spectra_6352
6353,NULL,CAS_RN: NULL,"3-[(4-Chlorophenyl)thio]-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazine",CC1=CC(=NN1C2=NN=C(C=C2)SC3=CC=C(C=C3)Cl)C,"InChI=1S/C15H13ClN4S/c1-10-9-11(2)20(19-10)14-7-8-15(18-17-14)21-13-5-3-12(16)4-6-13/h3-9H,1-2H3",XTWLVQHRCXKAID-UHFFFAOYSA-N,C15H13ClN4S,316.0549,-,-,Compound_6353,Spectra_6353
6354,NULL,CAS_RN: NULL,"4-[4-(Benzyloxy)phenyl]-3-[(4-methylbenzyl)sulfanyl]-4,5-dihydro-1H-1,2,4-triazol-5-one",CC1=CC=C(C=C1)CSC2=NNC(=O)N2C3=CC=C(C=C3)OCC4=CC=CC=C4,"InChI=1S/C23H21N3O2S/c1-17-7-9-19(10-8-17)16-29-23-25-24-22(27)26(23)20-11-13-21(14-12-20)28-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,24,27)",ARNFADLOHIABEN-UHFFFAOYSA-N,C23H21N3O2S,403.1354,-,-,Compound_6354,Spectra_6354
6355,NULL,CAS_RN: NULL,2-(Benzylsulfanyl)-1H-benzo[d]imidazole,C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3N2,"InChI=1S/C14H12N2S/c1-2-6-11(7-3-1)10-17-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)",IJINDUSMSVDESS-UHFFFAOYSA-N,C14H12N2S,240.0721,DTXSID0022931,DTXSID0022931,Compound_6355,Spectra_6355
6356,NULL,CAS_RN: NULL,Thian-4-one 4-[6-(trifluoromethyl)-2-pyridyl]hydrazone,C1CSCCC1=NNC2=CC=CC(=N2)C(F)(F)F,"InChI=1S/C11H12F3N3S/c12-11(13,14)9-2-1-3-10(15-9)17-16-8-4-6-18-7-5-8/h1-3H,4-7H2,(H,15,17)",LHCQLFFFCVDFOU-UHFFFAOYSA-N,C11H12F3N3S,275.0704,-,-,Compound_6356,Spectra_6356
6357,NULL,CAS_RN: NULL,4-[5-(2-Thienyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide,C1=CSC(=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F,"InChI=1S/C14H10F3N3O2S2/c15-14(16,17)13-8-11(12-2-1-7-23-12)20(19-13)9-3-5-10(6-4-9)24(18,21)22/h1-8H,(H2,18,21,22)",ROPRBAICYKBHQL-UHFFFAOYSA-N,C14H10F3N3O2S2,373.0167,-,-,Compound_6357,Spectra_6357
6358,NULL,CAS_RN: NULL,Ethyl 4-morpholino-3-{[(2-nitrophenyl)sulfonyl]amino}benzoate,CCOC(=O)C1=CC(=C(C=C1)N2CCOCC2)NS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-],"InChI=1S/C19H21N3O7S/c1-2-29-19(23)14-7-8-16(21-9-11-28-12-10-21)15(13-14)20-30(26,27)18-6-4-3-5-17(18)22(24)25/h3-8,13,20H,2,9-12H2,1H3",TUELUSFCKQBRTH-UHFFFAOYSA-N,C19H21N3O7S,435.1100,-,-,Compound_6358,Spectra_6358
6359,NULL,CAS_RN: NULL,O1-Benzoyl-2-(4-{[3-chloro-5-(trifluoromethyl)-2-pyridyl]methoxy}phenyl)ethanehydroximamide,C1=CC=C(C=C1)C(=O)ON=C(CC2=CC=C(C=C2)OCC3=C(C=C(C=N3)C(F)(F)F)Cl)N,"InChI=1S/C22H17ClF3N3O3/c23-18-11-16(22(24,25)26)12-28-19(18)13-31-17-8-6-14(7-9-17)10-20(27)29-32-21(30)15-4-2-1-3-5-15/h1-9,11-12H,10,13H2,(H2,27,29)",WZHIUBYBTSDOLM-UHFFFAOYSA-N,C22H17ClF3N3O3,463.0911,-,-,Compound_6359,Spectra_6359
6360,NULL,CAS_RN: NULL,"7-Amino-2-phenylpyrazolo[1,5-a]pyrimidine-6-carbonitrile",C1=CC=C(C=C1)C2=NN3C(=C2)N=CC(=C3N)C#N,"InChI=1S/C13H9N5/c14-7-10-8-16-12-6-11(17-18(12)13(10)15)9-4-2-1-3-5-9/h1-6,8H,15H2",VJXTVSGFFIDDMX-UHFFFAOYSA-N,C13H9N5,235.0858,-,-,Compound_6360,Spectra_6360
6361,NULL,CAS_RN: NULL,"2,6-Difluorophenyl N-(2,6-dimethoxybenzoyl)carbamate",COC1=C(C(=CC=C1)OC)C(=O)NC(=O)OC2=C(C=CC=C2F)F,"InChI=1S/C16H13F2NO5/c1-22-11-7-4-8-12(23-2)13(11)15(20)19-16(21)24-14-9(17)5-3-6-10(14)18/h3-8H,1-2H3,(H,19,20,21)",HVRLBGXRJSJKOV-UHFFFAOYSA-N,C16H13F2NO5,337.0762,-,-,Compound_6361,Spectra_6361
6362,NULL,CAS_RN: NULL,5-Cyano-2-methyl-4-methylthio-6-phenylpyrimidine,CC1=NC(=C(C(=N1)SC)C#N)C2=CC=CC=C2,"InChI=1S/C13H11N3S/c1-9-15-12(10-6-4-3-5-7-10)11(8-14)13(16-9)17-2/h3-7H,1-2H3",LQKXUVVCCVFVLX-UHFFFAOYSA-N,C13H11N3S,241.0674,-,-,Compound_6362,Spectra_6362
6363,NULL,CAS_RN: NULL,3-Methyl-1-phenyl-1H-pyrazol-5-yl 2-(ethylthio)nicotinate,CCSC1=C(C=CC=N1)C(=O)OC2=CC(=NN2C3=CC=CC=C3)C,"InChI=1S/C18H17N3O2S/c1-3-24-17-15(10-7-11-19-17)18(22)23-16-12-13(2)20-21(16)14-8-5-4-6-9-14/h4-12H,3H2,1-2H3",IKZOVINSAPOTMA-UHFFFAOYSA-N,C18H17N3O2S,339.1041,-,-,Compound_6363,Spectra_6363
6364,NULL,CAS_RN: NULL,5-(Trifluoromethyl)pyridine-2-carboximidamide,C1=CC(=NC=C1C(F)(F)F)C(=N)N,"InChI=1S/C7H6F3N3/c8-7(9,10)4-1-2-5(6(11)12)13-3-4/h1-3H,(H3,11,12)",DNYOORVOOFXTAT-UHFFFAOYSA-N,C7H6F3N3,189.0514,-,-,Compound_6364,Spectra_6364
6365,NULL,CAS_RN: NULL,"N1-Phenyl-2-({4-methyl-5-[4-methyl-2-(5-methylisoxazol-3-yl)-1,3-thiazol-5-yl]-4H-1,2,4-triazol-3-yl}thio)acetamide",CC1=CC(=NO1)C2=NC(=C(S2)C3=NN=C(N3C)SCC(=O)NC4=CC=CC=C4)C,"InChI=1S/C19H18N6O2S2/c1-11-9-14(24-27-11)18-20-12(2)16(29-18)17-22-23-19(25(17)3)28-10-15(26)21-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,21,26)",JTBGNFXVJLEFFC-UHFFFAOYSA-N,C19H18N6O2S2,426.0933,-,-,Compound_6365,Spectra_6365
6366,NULL,CAS_RN: NULL,"Ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate",CCOC(=O)C1=C(C(=O)N(C1)C2CCCCC2)O,"InChI=1S/C13H19NO4/c1-2-18-13(17)10-8-14(12(16)11(10)15)9-6-4-3-5-7-9/h9,15H,2-8H2,1H3",DSLCMJWJIJKORD-UHFFFAOYSA-N,C13H19NO4,253.1314,-,-,Compound_6366,Spectra_6366
6367,NULL,CAS_RN: NULL,"3-{[(2,6-Dimethylpyrimidin-4-yl)amino]methylidene}-1-methyl-1,2,3,4-tetrahydro-2λ6,1-benzothiazine-2,2,4-trione",CC1=CC(=NC(=N1)C)NC=C2C(=O)C3=CC=CC=C3N(S2(=O)=O)C,"InChI=1S/C16H16N4O3S/c1-10-8-15(19-11(2)18-10)17-9-14-16(21)12-6-4-5-7-13(12)20(3)24(14,22)23/h4-9H,1-3H3,(H,17,18,19)/b14-9+",WREXVNANURWAHU-NTEUORMPSA-N,C16H16N4O3S,344.0943,-,-,Compound_6367,Spectra_6367
6368,NULL,CAS_RN: NULL,"5-(2,4-Difluorophenyl)-7-methyl-2-phenyl-4,5-dihydropyridazino[4,5-d][1,3]thiazol-4-one",CC1=NN(C(=O)C2=C1SC(=N2)C3=CC=CC=C3)C4=C(C=C(C=C4)F)F,"InChI=1S/C18H11F2N3OS/c1-10-16-15(21-17(25-16)11-5-3-2-4-6-11)18(24)23(22-10)14-8-7-12(19)9-13(14)20/h2-9H,1H3",XUJYJMMKKUJPKZ-UHFFFAOYSA-N,C18H11F2N3OS,355.0591,-,-,Compound_6368,Spectra_6368
6369,NULL,CAS_RN: NULL,N-1-[1-({2-[(2-Chlorophenyl)sulfonyl]hydrazino}carbonyl)-3-(methylthio)propyl]-4-(trifluoromethyl)benzamide,CSCCC(C(=O)NNS(=O)(=O)C1=CC=CC=C1Cl)NC(=O)C2=CC=C(C=C2)C(F)(F)F,"InChI=1S/C19H19ClF3N3O4S2/c1-31-11-10-15(24-17(27)12-6-8-13(9-7-12)19(21,22)23)18(28)25-26-32(29,30)16-5-3-2-4-14(16)20/h2-9,15,26H,10-11H2,1H3,(H,24,27)(H,25,28)",FDUFUMYTLNUFKP-UHFFFAOYSA-N,C19H19ClF3N3O4S2,509.0458,DTXSID20172359,DTXSID20172359,Compound_6369,Spectra_6369
6370,NULL,CAS_RN: NULL,"N'1-{[1-(4-Fluorophenyl)-4-oxo-1,4-dihydropyridazin-3-yl]carbonyl}-2-chlorobenzene-1-sulfonohydrazide",C1=CC=C(C(=C1)S(=O)(=O)NNC(=O)C2=NN(C=CC2=O)C3=CC=C(C=C3)F)Cl,"InChI=1S/C17H12ClFN4O4S/c18-13-3-1-2-4-15(13)28(26,27)22-20-17(25)16-14(24)9-10-23(21-16)12-7-5-11(19)6-8-12/h1-10,22H,(H,20,25)",BTKXYYXWCWHYMP-UHFFFAOYSA-N,C17H12ClFN4O4S,422.0252,-,-,Compound_6370,Spectra_6370
6371,NULL,CAS_RN: NULL,"2-Anilino-6-oxo-4-(2-thienyl)-1,6-dihydropyrimidine-5-carbonitrile",C1=CC=C(C=C1)NC2=NC(=O)C(=C(N2)C3=CC=CS3)C#N,"InChI=1S/C15H10N4OS/c16-9-11-13(12-7-4-8-21-12)18-15(19-14(11)20)17-10-5-2-1-3-6-10/h1-8H,(H2,17,18,19,20)",AGWUQTIIPRYLDN-UHFFFAOYSA-N,C15H10N4OS,294.0575,DTXSID10179074,DTXSID10179074,Compound_6371,Spectra_6371
6372,NULL,CAS_RN: NULL,"2-[4-(1,3-Dithiolan-2-yl)phenoxy]-N'-{[(isopropylamino)carbonyl]oxy}ethanimidamide",CC(C)NC(=O)ON=C(COC1=CC=C(C=C1)C2SCCS2)N,"InChI=1S/C15H21N3O3S2/c1-10(2)17-15(19)21-18-13(16)9-20-12-5-3-11(4-6-12)14-22-7-8-23-14/h3-6,10,14H,7-9H2,1-2H3,(H2,16,18)(H,17,19)",MTKZXHJITDFTAY-UHFFFAOYSA-N,C15H21N3O3S2,355.1024,-,-,Compound_6372,Spectra_6372
6373,NULL,CAS_RN: NULL,N-(3-Methyl-1-{[2-(2-thienylmethylene)hydrazino]carbonyl}butyl)-2-(3-thienyl)acetamide,CC(C)CC(C(=O)NN=CC1=CC=CS1)NC(=O)CC2=CSC=C2,"InChI=1S/C17H21N3O2S2/c1-12(2)8-15(19-16(21)9-13-5-7-23-11-13)17(22)20-18-10-14-4-3-6-24-14/h3-7,10-12,15H,8-9H2,1-2H3,(H,19,21)(H,20,22)/b18-10+",YQUDOEQOHQKSIP-VCHYOVAHSA-N,C17H21N3O2S2,363.1075,DTXSID60378459,DTXSID60378459,Compound_6373,Spectra_6373
6374,NULL,CAS_RN: NULL,N-(1-Adamantylcarbonyl)-N'-allylurea,C=CCNC(=O)NC(=O)C12CC3CC(C1)CC(C3)C2,"InChI=1S/C15H22N2O2/c1-2-3-16-14(19)17-13(18)15-7-10-4-11(8-15)6-12(5-10)9-15/h2,10-12H,1,3-9H2,(H2,16,17,18,19)",WQXDLEKMJHGDCZ-UHFFFAOYSA-N,C15H22N2O2,262.1681,-,-,Compound_6374,Spectra_6374
6375,NULL,CAS_RN: NULL,"4-Methyl-3-[(2-{[4-(trifluoromethoxy)phenyl]sulfonyl}ethyl)thio]-5-(trifluoromethyl)-4H-1,2,4-triazole",CN1C(=NN=C1SCCS(=O)(=O)C2=CC=C(C=C2)OC(F)(F)F)C(F)(F)F,"InChI=1S/C13H11F6N3O3S2/c1-22-10(12(14,15)16)20-21-11(22)26-6-7-27(23,24)9-4-2-8(3-5-9)25-13(17,18)19/h2-5H,6-7H2,1H3",OAVQEOLONFQEJG-UHFFFAOYSA-N,C13H11F6N3O3S2,435.0146,-,-,Compound_6375,Spectra_6375
6376,NULL,CAS_RN: NULL,"5-(3,4-Dimethoxyphenyl)-3-[(3-thienylsulfonyl)methyl]-1,2,4-oxadiazole",COC1=C(C=C(C=C1)C2=NC(=NO2)CS(=O)(=O)C3=CSC=C3)OC,"InChI=1S/C15H14N2O5S2/c1-20-12-4-3-10(7-13(12)21-2)15-16-14(17-22-15)9-24(18,19)11-5-6-23-8-11/h3-8H,9H2,1-2H3",HJTHWYXTXLOPFU-UHFFFAOYSA-N,C15H14N2O5S2,366.0344,-,-,Compound_6376,Spectra_6376
6377,NULL,CAS_RN: NULL,"5-Nitro-2-(1,2,3,6-tetrahydropyridin-1-yl)pyridine",C1=CCN(CC1)c1ccc(cn1)N(=O)=O,"InChI=1S/C10H11N3O2/c14-13(15)9-4-5-10(11-8-9)12-6-2-1-3-7-12/h1-2,4-5,8H,3,6-7H2",HPZNZWNXRPQLTI-UHFFFAOYSA-N,C10H11N3O2,205.0851,-,-,Compound_6377,Spectra_6377
6378,NULL,CAS_RN: NULL,"2-(2,4-Dichlorobenzoyl)-4-phenyl-1,3-cyclohexanedione",C1CC(=O)C(C(=O)C1C2=CC=CC=C2)C(=O)C3=C(C=C(C=C3)Cl)Cl,"InChI=1S/C19H14Cl2O3/c20-12-6-7-14(15(21)10-12)19(24)17-16(22)9-8-13(18(17)23)11-4-2-1-3-5-11/h1-7,10,13,17H,8-9H2",IGEOSXNEZHLFIR-UHFFFAOYSA-N,C19H14Cl2O3,360.0320,-,-,Compound_6378,Spectra_6378
6379,NULL,CAS_RN: NULL,5-(tert-Butyl)-2-methyl-N-(3-morpholinopropyl)-1-phenyl-1H-pyrrole-3-carboxamide,CC1=C(C=C(N1C2=CC=CC=C2)C(C)(C)C)C(=O)NCCCN3CCOCC3,"InChI=1S/C23H33N3O2/c1-18-20(22(27)24-11-8-12-25-13-15-28-16-14-25)17-21(23(2,3)4)26(18)19-9-6-5-7-10-19/h5-7,9-10,17H,8,11-16H2,1-4H3,(H,24,27)",UWGWWHOEBLUMIX-UHFFFAOYSA-N,C23H33N3O2,383.2573,-,-,Compound_6379,Spectra_6379
6380,NULL,CAS_RN: NULL,"Methyl 6-bromo-3-(2,3-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-3,4-dihydro-2H-1,3-benzoxazine-2-carboxylate",COC(=O)CC1(N(C(=O)C2=C(O1)C=CC(=C2)Br)C3=C(C(=CC=C3)Cl)Cl)C(=O)OC,"InChI=1S/C19H14BrCl2NO6/c1-27-15(24)9-19(18(26)28-2)23(13-5-3-4-12(21)16(13)22)17(25)11-8-10(20)6-7-14(11)29-19/h3-8H,9H2,1-2H3",ZJIRRODTONIEGE-UHFFFAOYSA-N,C19H14BrCl2NO6,500.9382,-,-,Compound_6380,Spectra_6380
6381,NULL,CAS_RN: NULL,Methyl 2-{[2-(3-chloroanilino)-2-oxoethyl]thio}-1-methyl-1H-imidazole-5-carboxylate,CN1C(=CN=C1SCC(=O)NC2=CC(=CC=C2)Cl)C(=O)OC,"InChI=1S/C14H14ClN3O3S/c1-18-11(13(20)21-2)7-16-14(18)22-8-12(19)17-10-5-3-4-9(15)6-10/h3-7H,8H2,1-2H3,(H,17,19)",RSPVODHZJQMJQC-UHFFFAOYSA-N,C14H14ClN3O3S,339.0444,-,-,Compound_6381,Spectra_6381
6382,NULL,CAS_RN: NULL,"N1,N1-Dipropyl-4-(hydrazinocarbonyl)benzene-1-sulfonamide",CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NN,"InChI=1S/C13H21N3O3S/c1-3-9-16(10-4-2)20(18,19)12-7-5-11(6-8-12)13(17)15-14/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)",CYAUUZFONPDXKJ-UHFFFAOYSA-N,C13H21N3O3S,299.1304,-,-,Compound_6382,Spectra_6382
6383,NULL,CAS_RN: NULL,N'-{[3-(4-Methoxyphenyl)-1H-pyrazol-4-yl]methylene}nicotinohydrazide,COC1=CC=C(C=C1)C2=NN=CC2=CNNC(=O)C3=CN=CC=C3,"InChI=1S/C17H15N5O2/c1-24-15-6-4-12(5-7-15)16-14(10-19-21-16)11-20-22-17(23)13-3-2-8-18-9-13/h2-11,20H,1H3,(H,22,23)/b14-11+",AOGWZQNWDDLDOH-SDNWHVSQSA-N,C17H15N5O2,321.1226,DTXSID70316206,DTXSID70316206,Compound_6383,Spectra_6383
6384,NULL,CAS_RN: NULL,N1-Bicyclo[2.2.1]hept-2-yl-2-cyclopentylidenhydrazine-1-carbothioamide,C1CCC(=NNC(=S)NC2CC3CCC2C3)C1,"InChI=1S/C13H21N3S/c17-13(16-15-11-3-1-2-4-11)14-12-8-9-5-6-10(12)7-9/h9-10,12H,1-8H2,(H2,14,16,17)",UPZWJFLMKGBIJW-UHFFFAOYSA-N,C13H21N3S,251.1456,-,-,Compound_6384,Spectra_6384
6385,NULL,CAS_RN: NULL,"N4-[1-(4-Chlorophenyl)-1-methyl-1-oxo-λ6-sulfanylidene]-2,1,3-benzoxadiazole-4-sulfonamide",CS(=NS(=O)(=O)C1=CC=CC2=NON=C21)(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C13H10ClN3O4S2/c1-22(18,10-7-5-9(14)6-8-10)17-23(19,20)12-4-2-3-11-13(12)16-21-15-11/h2-8H,1H3",DEFQWRVNJPZCTG-UHFFFAOYSA-N,C13H10ClN3O4S2,370.9801,-,-,Compound_6385,Spectra_6385
6386,NULL,CAS_RN: NULL,4-Phenylimidazole,C1=CC=C(C=C1)C2=CN=CN2,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)",XHLKOHSAWQPOFO-UHFFFAOYSA-N,C9H8N2,144.0687,-,-,Compound_6386,Spectra_6386
6387,NULL,CAS_RN: NULL,"O5-{4-[(Dipropylamino)sulfonyl]benzoyl}-1,3-benzodioxole-5-carbohydroximamide",CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)ON=C(C2=CC3=C(C=C2)OCO3)N,"InChI=1S/C21H25N3O6S/c1-3-11-24(12-4-2)31(26,27)17-8-5-15(6-9-17)21(25)30-23-20(22)16-7-10-18-19(13-16)29-14-28-18/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,22,23)",KGJSBKBCIYLBLB-UHFFFAOYSA-N,C21H25N3O6S,447.1464,-,-,Compound_6387,Spectra_6387
6388,NULL,CAS_RN: NULL,"[4-(5-Anilino-1,2,4-thiadiazol-3-yl)-3-methyl-1H-pyrazol-1-yl](phenyl)methanone",CC1=NN(C=C1C2=NSC(=N2)NC3=CC=CC=C3)C(=O)C4=CC=CC=C4,"InChI=1S/C19H15N5OS/c1-13-16(12-24(22-13)18(25)14-8-4-2-5-9-14)17-21-19(26-23-17)20-15-10-6-3-7-11-15/h2-12H,1H3,(H,20,21,23)",BBDYSHGQPWDWTK-UHFFFAOYSA-N,C19H15N5OS,361.0997,-,-,Compound_6388,Spectra_6388
6389,NULL,CAS_RN: NULL,Ethyl 2-{[(ethoxycarbonyl)amino]carbonyl}-3-[(2-thienylmethyl)amino]acrylate,CCOC(=O)C(=CNCC1=CC=CS1)C(=O)NC(=O)OCC,"InChI=1S/C14H18N2O5S/c1-3-20-13(18)11(12(17)16-14(19)21-4-2)9-15-8-10-6-5-7-22-10/h5-7,9,15H,3-4,8H2,1-2H3,(H,16,17,19)/b11-9-",XAZGMMONDHDTKZ-LUAWRHEFSA-N,C14H18N2O5S,326.0936,-,-,Compound_6389,Spectra_6389
6390,NULL,CAS_RN: NULL,"1-(2,4-Dimethyl-1,3-oxazol-5-yl)ethan-1-one 1-(2,4,6-trichlorophenyl)hydrazone",CC1=C(OC(=N1)C)C(=NNC2=C(C=C(C=C2Cl)Cl)Cl)C,"InChI=1S/C13H12Cl3N3O/c1-6-13(20-8(3)17-6)7(2)18-19-12-10(15)4-9(14)5-11(12)16/h4-5,19H,1-3H3/b18-7+",WOFNYGSEMXTBIK-CNHKJKLMSA-N,C13H12Cl3N3O,331.0046,-,-,Compound_6390,Spectra_6390
6391,NULL,CAS_RN: NULL,N'-[(4-Ethoxyphenyl)methylene]-5-methyl-3-phenylisoxazole-4-carbohydrazide,CCOC1=CC=C(C=C1)C=NNC(=O)C2=C(ON=C2C3=CC=CC=C3)C,"InChI=1S/C20H19N3O3/c1-3-25-17-11-9-15(10-12-17)13-21-22-20(24)18-14(2)26-23-19(18)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,22,24)/b21-13+",CRTZYGFKZXHLNS-FYJGNVAPSA-N,C20H19N3O3,349.1426,-,-,Compound_6391,Spectra_6391
6392,685120052,CAS_RN: 685120-05-2,"2-[(6-Nitro-1,1-dioxo-2,3-dihydro-1H-1-benzothiophen-3-yl)sulfanyl]acetohydrazide",c1cc2C(CS(=O)(=O)c2cc1N(=O)=O)SCC(=NN)O,"InChI=1S/C10H11N3O5S2/c11-12-10(14)4-19-8-5-20(17,18)9-3-6(13(15)16)1-2-7(8)9/h1-3,8H,4-5,11H2,(H,12,14)",OAAWZHMRILBKGI-UHFFFAOYSA-N,C10H11N3O5S2,317.0140,-,-,Compound_6392,Spectra_6392
6393,NULL,CAS_RN: NULL,Methyl 5-(tert-butyl)-3-[(2-pyridylthio)methyl]thiophene-2-carboxylate,CC(C)(C)C1=CC(=C(S1)C(=O)OC)CSC2=CC=CC=N2,"InChI=1S/C16H19NO2S2/c1-16(2,3)12-9-11(14(21-12)15(18)19-4)10-20-13-7-5-6-8-17-13/h5-9H,10H2,1-4H3",MZSPMOPUMUZHQZ-UHFFFAOYSA-N,C16H19NO2S2,321.0857,DTXSID50329031,DTXSID50329031,Compound_6393,Spectra_6393
6394,NULL,CAS_RN: NULL,N3-(2-methoxyphenyl)-5-(2-phenyleth-1-ynyl)nicotinamide,COC1=CC=CC=C1NC(=O)C2=CN=CC(=C2)C#CC3=CC=CC=C3,"InChI=1S/C21H16N2O2/c1-25-20-10-6-5-9-19(20)23-21(24)18-13-17(14-22-15-18)12-11-16-7-3-2-4-8-16/h2-10,13-15H,1H3,(H,23,24)",BTRYIDDUDDFANX-UHFFFAOYSA-N,C21H16N2O2,328.1212,-,-,Compound_6394,Spectra_6394
6395,NULL,CAS_RN: NULL,"2-(4-Chlorophenyl)-4-[(pyrrolo[1,2-a]quinoxalin-4-ylthio)methyl]-1,3-thiazole",C1=CC=C2C(=C1)N=C(C3=CC=CN23)SCC4=CSC(=N4)C5=CC=C(C=C5)Cl,"InChI=1S/C21H14ClN3S2/c22-15-9-7-14(8-10-15)20-23-16(12-26-20)13-27-21-19-6-3-11-25(19)18-5-2-1-4-17(18)24-21/h1-12H,13H2",ZEVJCKSHXUDOHA-UHFFFAOYSA-N,C21H14ClN3S2,407.0318,-,-,Compound_6395,Spectra_6395
6396,NULL,CAS_RN: NULL,"2,5-Dimethoxy-N-[(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide",CC1=NN(N=C1CNS(=O)(=O)C2=C(C=CC(=C2)OC)OC)C3=CC=CC=C3,"InChI=1S/C18H20N4O4S/c1-13-16(21-22(20-13)14-7-5-4-6-8-14)12-19-27(23,24)18-11-15(25-2)9-10-17(18)26-3/h4-11,19H,12H2,1-3H3",QUKJPHSTGQGXHG-UHFFFAOYSA-N,C18H20N4O4S,388.1205,-,-,Compound_6396,Spectra_6396
6397,NULL,CAS_RN: NULL,N1-{4-[4-(1H-Pyrrol-1-yl)piperidino]phenyl}-2-chlorobenzamide,C1CN(CCC1N2C=CC=C2)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4Cl,"InChI=1S/C22H22ClN3O/c23-21-6-2-1-5-20(21)22(27)24-17-7-9-18(10-8-17)26-15-11-19(12-16-26)25-13-3-4-14-25/h1-10,13-14,19H,11-12,15-16H2,(H,24,27)",HTFRLSQSCOSCIM-UHFFFAOYSA-N,C22H22ClN3O,379.1451,-,-,Compound_6397,Spectra_6397
6398,NULL,CAS_RN: NULL,"Ethyl 3-amino-7-ethyl-4-(ethylamino)-6-imino-6,7-dihydrothieno[2,3-b]pyridine-2-carboxylate",CCNc1cc(=N)n(c2c1c(c(s2)C(=O)OCC)N)CC,"InChI=1S/C14H20N4O2S/c1-4-17-8-7-9(15)18(5-2)13-10(8)11(16)12(21-13)14(19)20-6-3/h7,15,17H,4-6,16H2,1-3H3",DVGGVEWZWBIKBN-UHFFFAOYSA-N,C14H20N4O2S,308.1307,-,-,Compound_6398,Spectra_6398
6399,NULL,CAS_RN: NULL,"tert-Butyl 4-({[(2,5-dimethyl-3-furyl)sulfonyl]amino}methyl)tetrahydro-1(2H)-pyridinecarboxylate",CC1=CC(=C(O1)C)S(=O)(=O)NCC2CCN(CC2)C(=O)OC(C)(C)C,"InChI=1S/C17H28N2O5S/c1-12-10-15(13(2)23-12)25(21,22)18-11-14-6-8-19(9-7-14)16(20)24-17(3,4)5/h10,14,18H,6-9,11H2,1-5H3",LJIIYQVNXGUKNZ-UHFFFAOYSA-N,C17H28N2O5S,372.1719,-,-,Compound_6399,Spectra_6399
6400,NULL,CAS_RN: NULL,Ethyl 4-({2-[(4-chlorophenyl)sulfonyl]-3-oxobut-1-enyl}amino)piperidine-1-carboxylate,CCOC(=O)N1CCC(CC1)NC=C(C(=O)C)S(=O)(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C18H23ClN2O5S/c1-3-26-18(23)21-10-8-15(9-11-21)20-12-17(13(2)22)27(24,25)16-6-4-14(19)5-7-16/h4-7,12,15,20H,3,8-11H2,1-2H3/b17-12+",UNWVSUGBJWIDPR-SFQUDFHCSA-N,C18H23ClN2O5S,414.1016,-,-,Compound_6400,Spectra_6400
6401,NULL,CAS_RN: NULL,"N1-Benzyl-4-(dimethylamino)-3,5-difluorobenzamide",CN(C)C1=C(C=C(C=C1F)C(=O)NCC2=CC=CC=C2)F,"InChI=1S/C16H16F2N2O/c1-20(2)15-13(17)8-12(9-14(15)18)16(21)19-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,19,21)",UPYNXALZZLEKIC-UHFFFAOYSA-N,C16H16F2N2O,290.1231,-,-,Compound_6401,Spectra_6401
6402,NULL,CAS_RN: NULL,"2-(3,4-Dimethoxyphenyl)-1-[4-(2-pyrimidinyl)piperazino]-1-ethanone",COC1=C(C=C(C=C1)CC(=O)N2CCN(CC2)C3=NC=CC=N3)OC,"InChI=1S/C18H22N4O3/c1-24-15-5-4-14(12-16(15)25-2)13-17(23)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h3-7,12H,8-11,13H2,1-2H3",OJUXANZSHCEZCJ-UHFFFAOYSA-N,C18H22N4O3,342.1692,-,-,Compound_6402,Spectra_6402
6403,NULL,CAS_RN: NULL,"2-{2-[(2-Chloro-6-fluorobenzyl)thio]phenyl}-1,4,5,6-tetrahydropyrimidine",C1CNC(=NC1)C2=CC=CC=C2SCC3=C(C=CC=C3Cl)F,"InChI=1S/C17H16ClFN2S/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17/h1-3,5-8H,4,9-11H2,(H,20,21)",LTKNAMJHFJKCLP-UHFFFAOYSA-N,C17H16ClFN2S,334.0707,-,-,Compound_6403,Spectra_6403
6404,NULL,CAS_RN: NULL,"(4-Benzhydrylpiperazino)(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanone",CC1(CC2=CC=CC(=C2O1)C(=O)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C,"InChI=1S/C28H30N2O2/c1-28(2)20-23-14-9-15-24(26(23)32-28)27(31)30-18-16-29(17-19-30)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,25H,16-20H2,1-2H3",BGAGKZRPSDCCIT-UHFFFAOYSA-N,C28H30N2O2,426.2307,-,-,Compound_6404,Spectra_6404
6405,NULL,CAS_RN: NULL,5-Chloro-7-iodo-8-methoxyquinoline,COC1=C(C=C(C2=C1N=CC=C2)Cl)I,"InChI=1S/C10H7ClINO/c1-14-10-8(12)5-7(11)6-3-2-4-13-9(6)10/h2-5H,1H3",YODYZPGSHFTXFY-UHFFFAOYSA-N,C10H7ClINO,318.9261,-,-,Compound_6405,Spectra_6405
6406,NULL,CAS_RN: NULL,Methyl N-(4-methoxyphenyl)-[3-(trifluoromethyl)anilino]methanimidothioate,COC1=CC=C(C=C1)N=C(NC2=CC=CC(=C2)C(F)(F)F)SC,"InChI=1S/C16H15F3N2OS/c1-22-14-8-6-12(7-9-14)20-15(23-2)21-13-5-3-4-11(10-13)16(17,18)19/h3-10H,1-2H3,(H,20,21)",BBIFQXGLYXWQOA-UHFFFAOYSA-N,C16H15F3N2OS,340.0857,-,-,Compound_6406,Spectra_6406
6407,NULL,CAS_RN: NULL,2-(1-{2-Oxo-2-[(2-pyridinylmethyl)amino]ethyl}cyclohexyl)acetic acid,C1CCC(CC1)(CC(=O)NCC2=CC=CC=N2)CC(=O)O,"InChI=1S/C16H22N2O3/c19-14(18-12-13-6-2-5-9-17-13)10-16(11-15(20)21)7-3-1-4-8-16/h2,5-6,9H,1,3-4,7-8,10-12H2,(H,18,19)(H,20,21)",FGOKWEDBZPMSRS-UHFFFAOYSA-N,C16H22N2O3,290.1630,-,-,Compound_6407,Spectra_6407
6408,NULL,CAS_RN: NULL,Methyl 4-[({acetyl[4-(methoxycarbonyl)benzyl]amino}carbonyl)amino]-3-methylbenzoate,CC1=C(C=CC(=C1)C(=O)OC)NC(=O)N(CC2=CC=C(C=C2)C(=O)OC)C(=O)C,"InChI=1S/C21H22N2O6/c1-13-11-17(20(26)29-4)9-10-18(13)22-21(27)23(14(2)24)12-15-5-7-16(8-6-15)19(25)28-3/h5-11H,12H2,1-4H3,(H,22,27)",WYSUBJGICBBBIK-UHFFFAOYSA-N,C21H22N2O6,398.1478,-,-,Compound_6408,Spectra_6408
6409,NULL,CAS_RN: NULL,2-Fluoro-N-[3-(methylthio)phenyl]benzamide,CSC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2F,"InChI=1S/C14H12FNOS/c1-18-11-6-4-5-10(9-11)16-14(17)12-7-2-3-8-13(12)15/h2-9H,1H3,(H,16,17)",YKZUIUXVMLULGI-UHFFFAOYSA-N,C14H12FNOS,261.0624,-,-,Compound_6409,Spectra_6409
6410,NULL,CAS_RN: NULL,"2-Benzo[b]furan-2-yl-3-(4-fluorophenyl)-1,3-thiazolan-4-one",C1C(=O)N(C(S1)C2=CC3=CC=CC=C3O2)C4=CC=C(C=C4)F,"InChI=1S/C17H12FNO2S/c18-12-5-7-13(8-6-12)19-16(20)10-22-17(19)15-9-11-3-1-2-4-14(11)21-15/h1-9,17H,10H2",CRTOVTIUNCRWLE-UHFFFAOYSA-N,C17H12FNO2S,313.0573,-,-,Compound_6410,Spectra_6410
6411,NULL,CAS_RN: NULL,"6-[(4-Bromobenzyl)thio]-3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine",C1NC(=NCN1CC2=CN=CC=C2)SCC3=CC=C(C=C3)Br,"InChI=1S/C16H17BrN4S/c17-15-5-3-13(4-6-15)10-22-16-19-11-21(12-20-16)9-14-2-1-7-18-8-14/h1-8H,9-12H2,(H,19,20)",QGARWQFYOMNBPJ-UHFFFAOYSA-N,C16H17BrN4S,376.0357,-,-,Compound_6411,Spectra_6411
6412,NULL,CAS_RN: NULL,N1-{2-[(2-Chloro-6-fluorobenzyl)thio]ethyl}acetamide,CC(=O)NCCSCC1=C(C=CC=C1Cl)F,"InChI=1S/C11H13ClFNOS/c1-8(15)14-5-6-16-7-9-10(12)3-2-4-11(9)13/h2-4H,5-7H2,1H3,(H,14,15)",VPBVXXZJXQQZHN-UHFFFAOYSA-N,C11H13ClFNOS,261.0390,-,-,Compound_6412,Spectra_6412
6413,NULL,CAS_RN: NULL,"1,3,5-Trimethyl-4-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)diaz-1-enyl]-1H-pyrazole",CC1=C(C(=NN1C)C)N=NC2=C(N(N=C2C)C)C,InChI=1S/C12H18N6/c1-7-11(9(3)17(5)15-7)13-14-12-8(2)16-18(6)10(12)4/h1-6H3,KTLZHPQQCOAZIJ-UHFFFAOYSA-N,C12H18N6,246.1593,-,-,Compound_6413,Spectra_6413
6414,NULL,CAS_RN: NULL,4-(4-Cyclohexylanilino)-4-oxobut-2-enoic acid,C1CCC(CC1)C2=CC=C(C=C2)NC(=O)C=CC(=O)O,"InChI=1S/C16H19NO3/c18-15(10-11-16(19)20)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,17,18)(H,19,20)/b11-10+",GOBXBQHFWNAXEM-ZHACJKMWSA-N,C16H19NO3,273.1365,-,-,Compound_6414,Spectra_6414
6415,NULL,CAS_RN: NULL,"2-[(2,4-Dinitrophenyl)thio]-4-(3-pyridyl)pyrimidine",c1cc(cnc1)c1ccnc(n1)Sc1ccc(cc1N(=O)=O)N(=O)=O,InChI=1S/C15H9N5O4S/c21-19(22)11-3-4-14(13(8-11)20(23)24)25-15-17-7-5-12(18-15)10-2-1-6-16-9-10/h1-9H,DAIIEXYBHRRDGT-UHFFFAOYSA-N,C15H9N5O4S,355.0375,-,-,Compound_6415,Spectra_6415
6416,NULL,CAS_RN: NULL,"2-(Methylamino)-2,3-dihydro-1H-benzo[de]isoquinoline-1,3-dione",CNN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O,"InChI=1S/C13H10N2O2/c1-14-15-12(16)9-6-2-4-8-5-3-7-10(11(8)9)13(15)17/h2-7,14H,1H3",PSJLUGHZJARPHV-UHFFFAOYSA-N,C13H10N2O2,226.0742,-,-,Compound_6416,Spectra_6416
6417,NULL,CAS_RN: NULL,4-[2-(Methoxycarbonyl)anilino]-4-oxobut-2-enoic acid,COC(=O)C1=CC=CC=C1NC(=O)C=CC(=O)O,"InChI=1S/C12H11NO5/c1-18-12(17)8-4-2-3-5-9(8)13-10(14)6-7-11(15)16/h2-7H,1H3,(H,13,14)(H,15,16)/b7-6+",DAPLTIRLFKBRQA-VOTSOKGWSA-N,C12H11NO5,249.0637,-,-,Compound_6417,Spectra_6417
6418,NULL,CAS_RN: NULL,"5-[3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetraazole",CC1=C(C(=NO1)C2=CC=CC=C2Cl)C3=NN=NN3C4=CC=CC(=C4)C(F)(F)F,"InChI=1S/C18H11ClF3N5O/c1-10-15(16(24-28-10)13-7-2-3-8-14(13)19)17-23-25-26-27(17)12-6-4-5-11(9-12)18(20,21)22/h2-9H,1H3",IJWWPTXOOMMURO-UHFFFAOYSA-N,C18H11ClF3N5O,405.0604,-,-,Compound_6418,Spectra_6418
6419,NULL,CAS_RN: NULL,"N1-(tert-Butyl)-2-(4,5,6,7-tetrahydrobenzo[b]furan-4-yliden)hydrazine-1-carbothioamide",CC(C)(C)NC(=S)NN=C1CCCC2=C1C=CO2,"InChI=1S/C13H19N3OS/c1-13(2,3)14-12(18)16-15-10-5-4-6-11-9(10)7-8-17-11/h7-8H,4-6H2,1-3H3,(H2,14,16,18)/b15-10-",UIUXPWXZFQMGCT-GDNBJRDFSA-N,C13H19N3OS,265.1249,-,-,Compound_6419,Spectra_6419
6420,NULL,CAS_RN: NULL,"3-[2,6-Dinitro-4-(trifluoromethyl)anilino]-2-azepanone",C1CCN=C(C(C1)Nc1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)O,"InChI=1S/C13H13F3N4O5/c14-13(15,16)7-5-9(19(22)23)11(10(6-7)20(24)25)18-8-3-1-2-4-17-12(8)21/h5-6,8,18H,1-4H2,(H,17,21)",HHYZNTQFJBNUSS-UHFFFAOYSA-N,C13H13F3N4O5,362.0838,-,-,Compound_6420,Spectra_6420
6421,NULL,CAS_RN: NULL,"6-(Methoxymethyl)-2-(4-pyridyl)pyrimidin-4-yl N,N-dimethylcarbamate",CN(C)C(=O)OC1=NC(=NC(=C1)COC)C2=CC=NC=C2,"InChI=1S/C14H16N4O3/c1-18(2)14(19)21-12-8-11(9-20-3)16-13(17-12)10-4-6-15-7-5-10/h4-8H,9H2,1-3H3",CXDLLEFUMOWEFD-UHFFFAOYSA-N,C14H16N4O3,288.1222,-,-,Compound_6421,Spectra_6421
6422,NULL,CAS_RN: NULL,"5-[(2,4-Dimethoxybenzylidene)amino]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one",COC1=CC(=C(C=C1)C=NN2CCC(=O)NC3=CC=CC=C32)OC,"InChI=1S/C18H19N3O3/c1-23-14-8-7-13(17(11-14)24-2)12-19-21-10-9-18(22)20-15-5-3-4-6-16(15)21/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)/b19-12-",WZHKFEGPYVCKGD-UNOMPAQXSA-N,C18H19N3O3,325.1426,-,-,Compound_6422,Spectra_6422
6423,NULL,CAS_RN: NULL,"N-(3,5-Dichlorophenyl)-N'-ethylthiourea",CCNC(=S)NC1=CC(=CC(=C1)Cl)Cl,"InChI=1S/C9H10Cl2N2S/c1-2-12-9(14)13-8-4-6(10)3-7(11)5-8/h3-5H,2H2,1H3,(H2,12,13,14)",KBSQIULBCVRQEE-UHFFFAOYSA-N,C9H10Cl2N2S,247.9942,-,-,Compound_6423,Spectra_6423
6424,NULL,CAS_RN: NULL,"10,10-Dimethyl-10a-[2-(2-thienyl)vinyl]-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one",CC1(C2=CC=CC=C2N3C1(NC(=O)CC3)C=CC4=CC=CS4)C,"InChI=1S/C19H20N2OS/c1-18(2)15-7-3-4-8-16(15)21-12-10-17(22)20-19(18,21)11-9-14-6-5-13-23-14/h3-9,11,13H,10,12H2,1-2H3,(H,20,22)/b11-9+",LLRKLTNKFHSDKD-PKNBQFBNSA-N,C19H20N2OS,324.1296,DTXSID30217200,DTXSID30217200,Compound_6424,Spectra_6424
6425,NULL,CAS_RN: NULL,1-[3-Methyl-5-(2-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]ethan-1-one,Cc1c(C(=O)C)c(c2ccccc2N(=O)=O)n(c2ccccc2)n1,"InChI=1S/C18H15N3O3/c1-12-17(13(2)22)18(15-10-6-7-11-16(15)21(23)24)20(19-12)14-8-4-3-5-9-14/h3-11H,1-2H3",BLONEGBCAUDOMU-UHFFFAOYSA-N,C18H15N3O3,321.1113,-,-,Compound_6425,Spectra_6425
6426,NULL,CAS_RN: NULL,4-({2-[(3-Oxo-1-phenylbut-1-enyl)amino]ethyl}amino)-4-phenylbut-3-en-2-one,CC(=O)C=C(C1=CC=CC=C1)NCCNC(=CC(=O)C)C2=CC=CC=C2,"InChI=1S/C22H24N2O2/c1-17(25)15-21(19-9-5-3-6-10-19)23-13-14-24-22(16-18(2)26)20-11-7-4-8-12-20/h3-12,15-16,23-24H,13-14H2,1-2H3/b21-15-,22-16-",LXBQYLOHQJTPRY-BMJUYKDLSA-N,C22H24N2O2,348.1838,-,-,Compound_6426,Spectra_6426
6427,NULL,CAS_RN: NULL,2-Amino-6-({[(2-chlorobenzyl)oxy]carbonyl}amino)hexanoic acid,C1=CC=C(C(=C1)COC(=O)NCCCCC(C(=O)O)N)Cl,"InChI=1S/C14H19ClN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)",YCQVFPIEKSYHFI-UHFFFAOYSA-N,C14H19ClN2O4,314.1033,-,-,Compound_6427,Spectra_6427
6428,NULL,CAS_RN: NULL,2-[1-Oxophthalazin-2(1H)-yl]ethyl 4-(trifluoromethoxy)benzoate,C1=CC=C2C(=C1)C=NN(C2=O)CCOC(=O)C3=CC=C(C=C3)OC(F)(F)F,"InChI=1S/C18H13F3N2O4/c19-18(20,21)27-14-7-5-12(6-8-14)17(25)26-10-9-23-16(24)15-4-2-1-3-13(15)11-22-23/h1-8,11H,9-10H2",VNYVHMIPYUGSDB-UHFFFAOYSA-N,C18H13F3N2O4,378.0827,-,-,Compound_6428,Spectra_6428
6429,NULL,CAS_RN: NULL,Methyl N-{2-fluoro-3-[(methoxycarbonyl)amino]phenyl}carbamate,COC(=O)NC1=C(C(=CC=C1)NC(=O)OC)F,"InChI=1S/C10H11FN2O4/c1-16-9(14)12-6-4-3-5-7(8(6)11)13-10(15)17-2/h3-5H,1-2H3,(H,12,14)(H,13,15)",GWGUHKGNGCSCCT-UHFFFAOYSA-N,C10H11FN2O4,242.0703,-,-,Compound_6429,Spectra_6429
6430,NULL,CAS_RN: NULL,"1-Acetyl-3-(pyridin-3-ylmethylene)tetrahydropyrazine-2,5-dione",CC(=O)N1CC(=O)NC(=CC2=CN=CC=C2)C1=O,"InChI=1S/C12H11N3O3/c1-8(16)15-7-11(17)14-10(12(15)18)5-9-3-2-4-13-6-9/h2-6H,7H2,1H3,(H,14,17)/b10-5-",NJDPZKFXNDIJSY-YHYXMXQVSA-N,C12H11N3O3,245.0800,DTXSID60384914,DTXSID60384914,Compound_6430,Spectra_6430
6431,NULL,CAS_RN: NULL,"N1-(5,6-Dimethyl-2,3-dihydro-1H-benzo[d]imidazol-2-yliden)oct-2-ynamide",CCCCCC#CC(=O)NC1=NC2=C(N1)C=C(C(=C2)C)C,"InChI=1S/C17H21N3O/c1-4-5-6-7-8-9-16(21)20-17-18-14-10-12(2)13(3)11-15(14)19-17/h10-11H,4-7H2,1-3H3,(H2,18,19,20,21)",GSVNBXDYOGLKKJ-UHFFFAOYSA-N,C17H21N3O,283.1685,-,-,Compound_6431,Spectra_6431
6432,NULL,CAS_RN: NULL,3-(tert-Butyl)-5-(methylthio)-1H-pyrazole,CC(C)(C)C1=CC(=NN1)SC,"InChI=1S/C8H14N2S/c1-8(2,3)6-5-7(11-4)10-9-6/h5H,1-4H3,(H,9,10)",DXZIRUOMQMUUFL-UHFFFAOYSA-N,C8H14N2S,170.0878,-,-,Compound_6432,Spectra_6432
6433,NULL,CAS_RN: NULL,"2'-Cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid",C1CCC(CC1)N2C(=O)C3=CC=CC=C3C(C24CCCCC4)C(=O)O,"InChI=1S/C21H27NO3/c23-19-17-12-6-5-11-16(17)18(20(24)25)21(13-7-2-8-14-21)22(19)15-9-3-1-4-10-15/h5-6,11-12,15,18H,1-4,7-10,13-14H2,(H,24,25)",HOSRWXXLRWQPPH-UHFFFAOYSA-N,C21H27NO3,341.1991,-,-,Compound_6433,Spectra_6433
6434,NULL,CAS_RN: NULL,"Ethyl 3-hydroxy-5-methyl-6-oxo-1-phenyl-1,6-dihydropyrano[2,3-c]pyrazole-4-carboxylate",CCOC(=O)C1=C(C(=O)OC2=C1C(=O)NN2C3=CC=CC=C3)C,"InChI=1S/C16H14N2O5/c1-3-22-16(21)11-9(2)15(20)23-14-12(11)13(19)17-18(14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,17,19)",IWVIUWNHXQDGCC-UHFFFAOYSA-N,C16H14N2O5,314.0903,-,-,Compound_6434,Spectra_6434
6435,NULL,CAS_RN: NULL,N-[2-[(4-Chlorophenyl)sulfanyl](hydroxy)ethanimidoyl]urea,C1=CC(=CC=C1SCC(=NC(=O)N)NO)Cl,"InChI=1S/C9H10ClN3O2S/c10-6-1-3-7(4-2-6)16-5-8(13-15)12-9(11)14/h1-4,15H,5H2,(H3,11,12,13,14)",PCZSUZFEQLWSJK-UHFFFAOYSA-N,C9H10ClN3O2S,259.0182,-,-,Compound_6435,Spectra_6435
6436,NULL,CAS_RN: NULL,"2-(1,1-Dioxo-1λ6,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid",C1CS(=O)(=O)CCN1C(CC2=CC=C(C=C2)O)C(=O)O,"InChI=1S/C13H17NO5S/c15-11-3-1-10(2-4-11)9-12(13(16)17)14-5-7-20(18,19)8-6-14/h1-4,12,15H,5-9H2,(H,16,17)",WFLIHTZAPGLCMT-UHFFFAOYSA-N,C13H17NO5S,299.0827,-,-,Compound_6436,Spectra_6436
6437,NULL,CAS_RN: NULL,"6-{[(6-Methoxy-2-morpholinopyridin-3-yl)amino]carbonyl}-3,4-dimethylcyclohex-3-ene-1-carboxylic acid",CC1=C(CC(C(C1)C(=O)NC2=C(N=C(C=C2)OC)N3CCOCC3)C(=O)O)C,"InChI=1S/C20H27N3O5/c1-12-10-14(15(20(25)26)11-13(12)2)19(24)21-16-4-5-17(27-3)22-18(16)23-6-8-28-9-7-23/h4-5,14-15H,6-11H2,1-3H3,(H,21,24)(H,25,26)",DIVFCXSCSKRRAQ-UHFFFAOYSA-N,C20H27N3O5,389.1951,-,-,Compound_6437,Spectra_6437
6438,NULL,CAS_RN: NULL,"4-Cyclohexyl-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione",CN1C(=O)CN(C(=O)C2=CC=CC=C21)C3CCCCC3,"InChI=1S/C16H20N2O2/c1-17-14-10-6-5-9-13(14)16(20)18(11-15(17)19)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3",OGWXMLBQWRVGHL-UHFFFAOYSA-N,C16H20N2O2,272.1525,-,-,Compound_6438,Spectra_6438
6439,NULL,CAS_RN: NULL,"N-[4-(3-Nitrophenyl)-3-phenyl-1,3-thiazol-2(3H)-ylidene]aniline",C1=CC=C(C=C1)N=C2N(C(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4,InChI=1S/C21H15N3O2S/c25-24(26)19-13-7-8-16(14-19)20-15-27-21(22-17-9-3-1-4-10-17)23(20)18-11-5-2-6-12-18/h1-15H,YWBDWXCPZAGHNJ-UHFFFAOYSA-N,C21H15N3O2S,373.0885,-,-,Compound_6439,Spectra_6439
6440,NULL,CAS_RN: NULL,"2-[(5-{[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-1-phenylethan-1-one",CC1=C2CCCC2=C(C=C1)OCC3=NN=C(N3C4=CC=CC=C4)SCC(=O)C5=CC=CC=C5,"InChI=1S/C27H25N3O2S/c1-19-15-16-25(23-14-8-13-22(19)23)32-17-26-28-29-27(30(26)21-11-6-3-7-12-21)33-18-24(31)20-9-4-2-5-10-20/h2-7,9-12,15-16H,8,13-14,17-18H2,1H3",ADKGJIMSJVCHDE-UHFFFAOYSA-N,C27H25N3O2S,455.1667,-,-,Compound_6440,Spectra_6440
6441,NULL,CAS_RN: NULL,Methyl 2-cyano-3-(2-morpholino-5-nitrophenyl)acrylate,COC(=O)/C(=C\c1cc(ccc1N1CCOCC1)N(=O)=O)/C#N,"InChI=1S/C15H15N3O5/c1-22-15(19)12(10-16)8-11-9-13(18(20)21)2-3-14(11)17-4-6-23-7-5-17/h2-3,8-9H,4-7H2,1H3/b12-8-",ZIDQZXJPNHWDOR-WQLSENKSSA-N,C15H15N3O5,317.1012,-,-,Compound_6441,Spectra_6441
6442,NULL,CAS_RN: NULL,"2-(3-Methyl-4-nitrophenyl)-5-(piperidinomethyl)-1,3,4-oxadiazole",Cc1cc(ccc1N(=O)=O)c1nnc(CN2CCCCC2)o1,"InChI=1S/C15H18N4O3/c1-11-9-12(5-6-13(11)19(20)21)15-17-16-14(22-15)10-18-7-3-2-4-8-18/h5-6,9H,2-4,7-8,10H2,1H3",VBSVETDPJKYPCJ-UHFFFAOYSA-N,C15H18N4O3,302.1379,-,-,Compound_6442,Spectra_6442
6443,NULL,CAS_RN: NULL,"Ethyl 5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]quinazoline-3-carboxylate",CCOC(=O)C1=C2N=C(C3=CC=CC=C3N2N=C1)NC4=C(C=CC(=C4)C)OC,"InChI=1S/C21H20N4O3/c1-4-28-21(26)15-12-22-25-17-8-6-5-7-14(17)19(24-20(15)25)23-16-11-13(2)9-10-18(16)27-3/h5-12H,4H2,1-3H3,(H,23,24)",SYTUQBUKRWADRA-UHFFFAOYSA-N,C21H20N4O3,376.1535,-,-,Compound_6443,Spectra_6443
6444,NULL,CAS_RN: NULL,"3-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-5-ethoxy-1,3,4-oxadiazol-2(3H)-one",CCOC1=NN(C(=O)O1)C2=C(C=C(C=N2)C(F)(F)F)Cl,"InChI=1S/C10H7ClF3N3O3/c1-2-19-8-16-17(9(18)20-8)7-6(11)3-5(4-15-7)10(12,13)14/h3-4H,2H2,1H3",UTIHJVHHCWTPJK-UHFFFAOYSA-N,C10H7ClF3N3O3,309.0128,-,-,Compound_6444,Spectra_6444
6445,NULL,CAS_RN: NULL,"N'-(6-Isopropyl-5-methyl-4-oxo-4,5-dihydro-1,3,5-triazin-2-yl)-N,N-dimethyliminoformamide",CC(C)C1=NC(=NC(=O)N1C)N=CN(C)C,"InChI=1S/C10H17N5O/c1-7(2)8-12-9(11-6-14(3)4)13-10(16)15(8)5/h6-7H,1-5H3/b11-6+",CGAFGGCRNZCNFA-IZZDOVSWSA-N,C10H17N5O,223.1433,-,-,Compound_6445,Spectra_6445
6446,NULL,CAS_RN: NULL,2-(1-Adamantylcarbonyl)hydrazine-1-carbothioamide,C1C2CC3CC1CC(C2)(C3)C(=O)NNC(=S)N,"InChI=1S/C12H19N3OS/c13-11(17)15-14-10(16)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H,14,16)(H3,13,15,17)",JVJZNULYJHOVPX-UHFFFAOYSA-N,C12H19N3OS,253.1249,-,-,Compound_6446,Spectra_6446
6447,NULL,CAS_RN: NULL,"(2-Iodophenyl)[2-(methylsulfanyl)-5,6-dihydro-1(4H)-pyrimidinyl]methanone",CSC1=NCCCN1C(=O)C2=CC=CC=C2I,"InChI=1S/C12H13IN2OS/c1-17-12-14-7-4-8-15(12)11(16)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7-8H2,1H3",LYRUYTGKAYXAEI-UHFFFAOYSA-N,C12H13IN2OS,359.9793,-,-,Compound_6447,Spectra_6447
6448,34632718,CAS_RN: 34632-71-8,"4-Oxo-3,4-dihydroquinazoline-2-carbohydrazide",C1=CC=C2C(=C1)C(=O)N=C(N2)C(=O)NN,"InChI=1S/C9H8N4O2/c10-13-9(15)7-11-6-4-2-1-3-5(6)8(14)12-7/h1-4H,10H2,(H,13,15)(H,11,12,14)",USFNPPAZHOLLBF-UHFFFAOYSA-N,C9H8N4O2,204.0647,-,-,Compound_6448,Spectra_6448
6449,NULL,CAS_RN: NULL,"(2-Chlorophenyl){2-[(4-methoxyphenyl)imino]-4-methyl-2,3-dihydro-1,3-thiazol-3-yl}methanone",CC1=CSC(=NC2=CC=C(C=C2)OC)N1C(=O)C3=CC=CC=C3Cl,"InChI=1S/C18H15ClN2O2S/c1-12-11-24-18(20-13-7-9-14(23-2)10-8-13)21(12)17(22)15-5-3-4-6-16(15)19/h3-11H,1-2H3",YIAYNJCXTKUPOL-UHFFFAOYSA-N,C18H15ClN2O2S,358.0543,-,-,Compound_6449,Spectra_6449
6450,NULL,CAS_RN: NULL,Methyl 3-[({[2-(methoxycarbonyl)-3-thienyl]amino}carbothioyl)amino]thiophene-2-carboxylate,COC(=O)C1=C(C=CS1)NC(=S)NC2=C(SC=C2)C(=O)OC,"InChI=1S/C13H12N2O4S3/c1-18-11(16)9-7(3-5-21-9)14-13(20)15-8-4-6-22-10(8)12(17)19-2/h3-6H,1-2H3,(H2,14,15,20)",OSLDZBWQLGCYAH-UHFFFAOYSA-N,C13H12N2O4S3,355.9959,-,-,Compound_6450,Spectra_6450
6451,NULL,CAS_RN: NULL,Ethyl 2-(tert-butyl)-3-chloro-5-cyano-6-hydroxyisonicotinate,CCOC(=O)C1=C(C(=O)NC(=C1Cl)C(C)(C)C)C#N,"InChI=1S/C13H15ClN2O3/c1-5-19-12(18)8-7(6-15)11(17)16-10(9(8)14)13(2,3)4/h5H2,1-4H3,(H,16,17)",CNZSMDRNGJLHFY-UHFFFAOYSA-N,C13H15ClN2O3,282.0771,-,-,Compound_6451,Spectra_6451
6452,NULL,CAS_RN: NULL,Methyl 3-{2-[(2-furylcarbonyl)amino]-4-(trifluoromethyl)phenoxy}thiophene-2-carboxylate,COC(=O)C1=C(C=CS1)OC2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3=CC=CO3,"InChI=1S/C18H12F3NO5S/c1-25-17(24)15-13(6-8-28-15)27-12-5-4-10(18(19,20)21)9-11(12)22-16(23)14-3-2-7-26-14/h2-9H,1H3,(H,22,23)",ODVMKMPQFFRHEI-UHFFFAOYSA-N,C18H12F3NO5S,411.0388,-,-,Compound_6452,Spectra_6452
6453,NULL,CAS_RN: NULL,"Ethyl 6-methyl-2-oxo-4-(4-oxo-4H-chromen-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate",CCOC(=O)C1=C(NC(=O)NC1C2=COC3=CC=CC=C3C2=O)C,"InChI=1S/C17H16N2O5/c1-3-23-16(21)13-9(2)18-17(22)19-14(13)11-8-24-12-7-5-4-6-10(12)15(11)20/h4-8,14H,3H2,1-2H3,(H2,18,19,22)",QXMMJHRFDSEGBP-UHFFFAOYSA-N,C17H16N2O5,328.1059,-,-,Compound_6453,Spectra_6453
6454,NULL,CAS_RN: NULL,"6,7-Dimethoxy-4-[(4-methylphenyl)thio]quinazoline",CC1=CC=C(C=C1)SC2=NC=NC3=CC(=C(C=C32)OC)OC,"InChI=1S/C17H16N2O2S/c1-11-4-6-12(7-5-11)22-17-13-8-15(20-2)16(21-3)9-14(13)18-10-19-17/h4-10H,1-3H3",QWSGISSWTYGSSD-UHFFFAOYSA-N,C17H16N2O2S,312.0932,-,-,Compound_6454,Spectra_6454
6455,NULL,CAS_RN: NULL,"N1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-N2-quinoxalin-2-ylethane-1,2-diamine",C1=CC=C2C(=C1)N=CC(=N2)NCCNC3=C(C=C(C=N3)C(F)(F)F)Cl,"InChI=1S/C16H13ClF3N5/c17-11-7-10(16(18,19)20)8-24-15(11)22-6-5-21-14-9-23-12-3-1-2-4-13(12)25-14/h1-4,7-9H,5-6H2,(H,21,25)(H,22,24)",JIMZQEWETCCYGN-UHFFFAOYSA-N,C16H13ClF3N5,367.0812,-,-,Compound_6455,Spectra_6455
6456,NULL,CAS_RN: NULL,"2-[2-(2,6-Dimethylmorpholino)-2-oxoethoxy]phenyl N,N-dimethylcarbamate",CC1CN(CC(O1)C)C(=O)COC2=CC=CC=C2OC(=O)N(C)C,"InChI=1S/C17H24N2O5/c1-12-9-19(10-13(2)23-12)16(20)11-22-14-7-5-6-8-15(14)24-17(21)18(3)4/h5-8,12-13H,9-11H2,1-4H3",JLTPUKHHZYVRIM-UHFFFAOYSA-N,C17H24N2O5,336.1685,-,-,Compound_6456,Spectra_6456
6457,NULL,CAS_RN: NULL,"N'-[6-(tert-Butyl)thieno[3,2-d]pyrimidin-4-yl]-4-chloro-2,5-dimethylbenzenesulfonohydrazide",CC1=CC(=C(C=C1Cl)C)S(=O)(=O)NNC2=NC=NC3=C2SC(=C3)C(C)(C)C,"InChI=1S/C18H21ClN4O2S2/c1-10-7-14(11(2)6-12(10)19)27(24,25)23-22-17-16-13(20-9-21-17)8-15(26-16)18(3,4)5/h6-9,23H,1-5H3,(H,20,21,22)",FFNLZRGHXDVHFW-UHFFFAOYSA-N,C18H21ClN4O2S2,424.0794,-,-,Compound_6457,Spectra_6457
6458,NULL,CAS_RN: NULL,2-[(4-{[(1-Carboxy-2-phenylethyl)amino]carbonyl}benzoyl)amino]-3-phenylpropanoic acid,C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=C(C=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)O,"InChI=1S/C26H24N2O6/c29-23(27-21(25(31)32)15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)24(30)28-22(26(33)34)16-18-9-5-2-6-10-18/h1-14,21-22H,15-16H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)",MLSKRIBBXHNCJR-UHFFFAOYSA-N,C26H24N2O6,460.1634,-,-,Compound_6458,Spectra_6458
6459,NULL,CAS_RN: NULL,1-[(2-Aminophenyl)thio]-3-(1H-indol-1-yl)propan-2-ol,C1=CC=C2C(=C1)C=CN2CC(CSC3=CC=CC=C3N)O,"InChI=1S/C17H18N2OS/c18-15-6-2-4-8-17(15)21-12-14(20)11-19-10-9-13-5-1-3-7-16(13)19/h1-10,14,20H,11-12,18H2",JWBDZYWSSBZJLM-UHFFFAOYSA-N,C17H18N2OS,298.1140,-,-,Compound_6459,Spectra_6459
6460,NULL,CAS_RN: NULL,N-Bicyclo[2.2.1]hept-2-yl-N'-[2-(2-pyridyl)ethyl]thiourea,C1CC2CC1CC2NC(=S)NCCC3=CC=CC=N3,"InChI=1S/C15H21N3S/c19-15(17-8-6-13-3-1-2-7-16-13)18-14-10-11-4-5-12(14)9-11/h1-3,7,11-12,14H,4-6,8-10H2,(H2,17,18,19)",OUSKFHAFKTWQAS-UHFFFAOYSA-N,C15H21N3S,275.1456,-,-,Compound_6460,Spectra_6460
6461,NULL,CAS_RN: NULL,1-(tert-Butyl)-N'-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}-5-methyl-1H-pyrazole-3-carbohydrazide,CC1=CC(=NN1C(C)(C)C)C(=O)NNC(=O)C2=C(ON=C2C3=CC=CC=C3Cl)C,"InChI=1S/C20H22ClN5O3/c1-11-10-15(24-26(11)20(3,4)5)18(27)22-23-19(28)16-12(2)29-25-17(16)13-8-6-7-9-14(13)21/h6-10H,1-5H3,(H,22,27)(H,23,28)",YTGWVRNERASZMK-UHFFFAOYSA-N,C20H22ClN5O3,415.1411,DTXSID60369625,DTXSID60369625,Compound_6461,Spectra_6461
6462,NULL,CAS_RN: NULL,N'-{[1-(tert-Butyl)-5-methyl-1H-pyrazol-3-yl]carbonyl}methanesulfonohydrazide,CC1=CC(=NN1C(C)(C)C)C(=O)NNS(=O)(=O)C,"InChI=1S/C10H18N4O3S/c1-7-6-8(12-14(7)10(2,3)4)9(15)11-13-18(5,16)17/h6,13H,1-5H3,(H,11,15)",UZVDICONBOTUKM-UHFFFAOYSA-N,C10H18N4O3S,274.1100,-,-,Compound_6462,Spectra_6462
6463,NULL,CAS_RN: NULL,"[1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl](4-thieno[3,2-d]pyrimidin-4-ylpiperazino)methanone",C1CN(CCN1C2=NC=NC3=C2SC=C3)C(=O)C4=C(N(N=C4)C5=CC=C(C=C5)Cl)C(F)(F)F,"InChI=1S/C21H16ClF3N6OS/c22-13-1-3-14(4-2-13)31-18(21(23,24)25)15(11-28-31)20(32)30-8-6-29(7-9-30)19-17-16(5-10-33-17)26-12-27-19/h1-5,10-12H,6-9H2",ZLXNHWLZICQZPT-UHFFFAOYSA-N,C21H16ClF3N6OS,492.0747,DTXSID80385024,DTXSID80385024,Compound_6463,Spectra_6463
6464,NULL,CAS_RN: NULL,"Methyl 3-{[4,5-dimethoxy-2-(methoxycarbonyl)anilino]sulfonyl}thiophene-2-carboxylate",COC1=C(C=C(C(=C1)C(=O)OC)NS(=O)(=O)C2=C(SC=C2)C(=O)OC)OC,"InChI=1S/C16H17NO8S2/c1-22-11-7-9(15(18)24-3)10(8-12(11)23-2)17-27(20,21)13-5-6-26-14(13)16(19)25-4/h5-8,17H,1-4H3",PFLRQPAFNYALBQ-UHFFFAOYSA-N,C16H17NO8S2,415.0396,-,-,Compound_6464,Spectra_6464
6465,NULL,CAS_RN: NULL,"N-(1,3-Benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine",C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3SC(=C4)C5=CC=CC=C5,"InChI=1S/C20H15N3O2S/c1-2-4-14(5-3-1)18-9-15-19(26-18)20(23-11-22-15)21-10-13-6-7-16-17(8-13)25-12-24-16/h1-9,11H,10,12H2,(H,21,22,23)",XMFKHUJYYBHBPH-UHFFFAOYSA-N,C20H15N3O2S,361.0885,-,-,Compound_6465,Spectra_6465
6466,NULL,CAS_RN: NULL,"N,N-Dimethyl-4-(5-{[4-(trifluoromethoxy)benzyl]thio}-1H-1,2,3,4-tetraazol-1-yl)aniline",CN(C)C1=CC=C(C=C1)N2C(=NN=N2)SCC3=CC=C(C=C3)OC(F)(F)F,"InChI=1S/C17H16F3N5OS/c1-24(2)13-5-7-14(8-6-13)25-16(21-22-23-25)27-11-12-3-9-15(10-4-12)26-17(18,19)20/h3-10H,11H2,1-2H3",QWJFJDNJAPBVDO-UHFFFAOYSA-N,C17H16F3N5OS,395.1028,-,-,Compound_6466,Spectra_6466
6467,NULL,CAS_RN: NULL,"N-[3,5-Bis(tert-butyl)-1-methyl-1H-pyrazol-4-yl]nicotinamide",CC(C)(C)C1=C(C(=NN1C)C(C)(C)C)NC(=O)C2=CN=CC=C2,"InChI=1S/C18H26N4O/c1-17(2,3)14-13(15(18(4,5)6)22(7)21-14)20-16(23)12-9-8-10-19-11-12/h8-11H,1-7H3,(H,20,23)",LAYOICGOEOSTEY-UHFFFAOYSA-N,C18H26N4O,314.2107,-,-,Compound_6467,Spectra_6467
6468,NULL,CAS_RN: NULL,{3-[(4-Benzylpiperazino)methyl]phenyl}(4-hydroxypiperidino)methanone,C1CN(CCC1O)C(=O)C2=CC(=CC=C2)CN3CCN(CC3)CC4=CC=CC=C4,"InChI=1S/C24H31N3O2/c28-23-9-11-27(12-10-23)24(29)22-8-4-7-21(17-22)19-26-15-13-25(14-16-26)18-20-5-2-1-3-6-20/h1-8,17,23,28H,9-16,18-19H2",QCSLWPOQBNBMKC-UHFFFAOYSA-N,C24H31N3O2,393.2416,-,-,Compound_6468,Spectra_6468
6469,NULL,CAS_RN: NULL,"2-({2-[(1,3-Dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}sulfanyl)acetic acid",CC1=NN(C(=C1)NC(=O)CSCC(=O)O)C,"InChI=1S/C9H13N3O3S/c1-6-3-7(12(2)11-6)10-8(13)4-16-5-9(14)15/h3H,4-5H2,1-2H3,(H,10,13)(H,14,15)",KGIBFBUKWNIIOG-UHFFFAOYSA-N,C9H13N3O3S,243.0678,-,-,Compound_6469,Spectra_6469
6470,693219806,CAS_RN: 693219-80-6,"2-(2,3-Dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyrimidine",C1COC2=C(O1)C=CC(=C2)C3=CN4C=CC=NC4=N3,"InChI=1S/C14H11N3O2/c1-4-15-14-16-11(9-17(14)5-1)10-2-3-12-13(8-10)19-7-6-18-12/h1-5,8-9H,6-7H2",OKWKCPGIDMIJJC-UHFFFAOYSA-N,C14H11N3O2,253.0851,-,-,Compound_6470,Spectra_6470
6471,NULL,CAS_RN: NULL,"[6,7-Dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl][5-(2-pyridinyl)-2-thienyl]methanone",CC1C2=CC(=C(C=C2CCN1C(=O)C3=CC=C(S3)C4=CC=CC=N4)OC)OC,"InChI=1S/C22H22N2O3S/c1-14-16-13-19(27-3)18(26-2)12-15(16)9-11-24(14)22(25)21-8-7-20(28-21)17-6-4-5-10-23-17/h4-8,10,12-14H,9,11H2,1-3H3",WNUXQNAQGATDQF-UHFFFAOYSA-N,C22H22N2O3S,394.1351,-,-,Compound_6471,Spectra_6471
6472,NULL,CAS_RN: NULL,2-(2-Methyl-4-nitro-1H-imidazol-1-yl)-1-(5-methyl-3-phenyl-4-isoxazolyl)-1-ethanone,Cc1c(C(=O)Cn2cc(nc2C)N(=O)=O)c(c2ccccc2)no1,"InChI=1S/C16H14N4O4/c1-10-15(16(18-24-10)12-6-4-3-5-7-12)13(21)8-19-9-14(20(22)23)17-11(19)2/h3-7,9H,8H2,1-2H3",BLUPWCWFDDXXCP-UHFFFAOYSA-N,C16H14N4O4,326.1015,-,-,Compound_6472,Spectra_6472
6473,NULL,CAS_RN: NULL,4-[2-(3-Cyano-2-pyridinyl)hydrazino]-4-oxobutanoic acid,C1=CC(=C(N=C1)NNC(=O)CCC(=O)O)C#N,"InChI=1S/C10H10N4O3/c11-6-7-2-1-5-12-10(7)14-13-8(15)3-4-9(16)17/h1-2,5H,3-4H2,(H,12,14)(H,13,15)(H,16,17)",DRXORRQYDIIHTN-UHFFFAOYSA-N,C10H10N4O3,234.0753,-,-,Compound_6473,Spectra_6473
6474,NULL,CAS_RN: NULL,"1-[3-(4-Methoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl]-2-{[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-ethanone",COC1=CC=C(C=C1)C2C3CCC4=CC=CC=C4C3=NN2C(=O)CSC5=NN=C(O5)C6=CC=NC=C6,"InChI=1S/C27H23N5O3S/c1-34-20-9-6-18(7-10-20)25-22-11-8-17-4-2-3-5-21(17)24(22)31-32(25)23(33)16-36-27-30-29-26(35-27)19-12-14-28-15-13-19/h2-7,9-10,12-15,22,25H,8,11,16H2,1H3",JCKARJAQGQLGBD-UHFFFAOYSA-N,C27H23N5O3S,497.1522,-,-,Compound_6474,Spectra_6474
6475,NULL,CAS_RN: NULL,"N-(1-Benzothiophen-3-yl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea",CC1=C(C(=NN1C)C)CNC(=O)NC2=CSC3=CC=CC=C32,"InChI=1S/C16H18N4OS/c1-10-13(11(2)20(3)19-10)8-17-16(21)18-14-9-22-15-7-5-4-6-12(14)15/h4-7,9H,8H2,1-3H3,(H2,17,18,21)",WFZPGUUTCBHGNJ-UHFFFAOYSA-N,C16H18N4OS,314.1201,-,-,Compound_6475,Spectra_6475
6476,NULL,CAS_RN: NULL,"1-Benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione",CC1=C(C=CC(=C1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=CC=C4)Cl,"InChI=1S/C21H19ClN4O3/c1-13-11-15(9-10-16(13)22)29-20-23-18-17(24(20)2)19(27)26(21(28)25(18)3)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3",QXRWTWJCCYVUIH-UHFFFAOYSA-N,C21H19ClN4O3,410.1146,-,-,Compound_6476,Spectra_6476
6477,NULL,CAS_RN: NULL,"3,8-Dimethyl-7,8,9,10-tetrahydro-6-thia-1,2,3a,5-tetraaza-cyclopenta[c]fluorene",CC1CCC2=C(C1)SC3=C2C4=NN=C(N4C=N3)C,"InChI=1S/C13H14N4S/c1-7-3-4-9-10(5-7)18-13-11(9)12-16-15-8(2)17(12)6-14-13/h6-7H,3-5H2,1-2H3",PJJIBDCCVASVHS-UHFFFAOYSA-N,C13H14N4S,258.0939,-,-,Compound_6477,Spectra_6477
6478,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-isoxazolecarboxamide",CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OCCO3,"InChI=1S/C13H12N2O4/c1-8-6-10(15-19-8)13(16)14-9-2-3-11-12(7-9)18-5-4-17-11/h2-3,6-7H,4-5H2,1H3,(H,14,16)",XWWGJJMKAFDDOK-UHFFFAOYSA-N,C13H12N2O4,260.0797,-,-,Compound_6478,Spectra_6478
6479,NULL,CAS_RN: NULL,3-({[4-(Trifluoromethoxy)anilino]carbonyl}amino)benzoic acid,C1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)C(=O)O,"InChI=1S/C15H11F3N2O4/c16-15(17,18)24-12-6-4-10(5-7-12)19-14(23)20-11-3-1-2-9(8-11)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)",GWABUIDFZMRJTA-UHFFFAOYSA-N,C15H11F3N2O4,340.0671,-,-,Compound_6479,Spectra_6479
6480,NULL,CAS_RN: NULL,"N-(4-Ethyl-2-pyridinyl)-3,4-dimethoxybenzenesulfonamide",CCC1=CC(=NC=C1)NS(=O)(=O)C2=CC(=C(C=C2)OC)OC,"InChI=1S/C15H18N2O4S/c1-4-11-7-8-16-15(9-11)17-22(18,19)12-5-6-13(20-2)14(10-12)21-3/h5-10H,4H2,1-3H3,(H,16,17)",IGBRZUQLIAKIMY-UHFFFAOYSA-N,C15H18N2O4S,322.0987,-,-,Compound_6480,Spectra_6480
6481,NULL,CAS_RN: NULL,"1-[(2,2-Dimethyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-(2-pyridinyl)piperazine",CC1(CCC2=C(O1)C=CC(=C2)CN3CCN(CC3)C4=CC=CC=N4)C,"InChI=1S/C21H27N3O/c1-21(2)9-8-18-15-17(6-7-19(18)25-21)16-23-11-13-24(14-12-23)20-5-3-4-10-22-20/h3-7,10,15H,8-9,11-14,16H2,1-2H3",NSKUGSOHXNHRAT-UHFFFAOYSA-N,C21H27N3O,337.2154,-,-,Compound_6481,Spectra_6481
6482,NULL,CAS_RN: NULL,2-({2-[4-(4-Fluorophenyl)piperazino]-2-oxoethyl}sulfanyl)acetic acid,C1CN(CCN1C2=CC=C(C=C2)F)C(=O)CSCC(=O)O,"InChI=1S/C14H17FN2O3S/c15-11-1-3-12(4-2-11)16-5-7-17(8-6-16)13(18)9-21-10-14(19)20/h1-4H,5-10H2,(H,19,20)",QTPBEOVVURPKLE-UHFFFAOYSA-N,C14H17FN2O3S,312.0944,-,-,Compound_6482,Spectra_6482
6483,NULL,CAS_RN: NULL,"2-(2-Hydroxypropyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione",CC(CN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O)O,"InChI=1S/C15H13NO3/c1-9(17)8-16-14(18)11-6-2-4-10-5-3-7-12(13(10)11)15(16)19/h2-7,9,17H,8H2,1H3",AGQLGLHBBYLUPZ-UHFFFAOYSA-N,C15H13NO3,255.0895,-,-,Compound_6483,Spectra_6483
6484,NULL,CAS_RN: NULL,5-[4-(Aminosulfonyl)anilino]-5-oxo-3-phenylpentanoic acid,C1=CC=C(C=C1)C(CC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)CC(=O)O,"InChI=1S/C17H18N2O5S/c18-25(23,24)15-8-6-14(7-9-15)19-16(20)10-13(11-17(21)22)12-4-2-1-3-5-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)(H2,18,23,24)",LBDKPGOMIVLKLD-UHFFFAOYSA-N,C17H18N2O5S,362.0936,-,-,Compound_6484,Spectra_6484
6485,NULL,CAS_RN: NULL,4-(2-Fluoroanilino)-4-oxobutanoic acid,C1=CC=C(C(=C1)NC(=O)CCC(=O)O)F,"InChI=1S/C10H10FNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)",UWBFZPLATNJACG-UHFFFAOYSA-N,C10H10FNO3,211.0645,-,-,Compound_6485,Spectra_6485
6486,NULL,CAS_RN: NULL,"N'-(benzoyloxy)-3-[5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl]propanimidamide",CC1=CC2=C(C=C1)OC(=O)N2CCC(=NOC(=O)C3=CC=CC=C3)N,"InChI=1S/C18H17N3O4/c1-12-7-8-15-14(11-12)21(18(23)24-15)10-9-16(19)20-25-17(22)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,19,20)",NKTXTHFGYOGAPT-UHFFFAOYSA-N,C18H17N3O4,339.1219,DTXSID00352657,DTXSID00352657,Compound_6486,Spectra_6486
6487,NULL,CAS_RN: NULL,N1-[3-(Trifluoromethyl)pyridin-2-yl]-N4-[5-(thien-2-yl)thien-2-oyl]piperazine,C1CN(CCN1C2=C(C=CC=N2)C(F)(F)F)C(=O)C3=CC=C(S3)C4=CC=CS4,"InChI=1S/C19H16F3N3OS2/c20-19(21,22)13-3-1-7-23-17(13)24-8-10-25(11-9-24)18(26)16-6-5-15(28-16)14-4-2-12-27-14/h1-7,12H,8-11H2",LFNMWGWKJMOWIZ-UHFFFAOYSA-N,C19H16F3N3OS2,423.0687,-,-,Compound_6487,Spectra_6487
6488,NULL,CAS_RN: NULL,"Nicotinaldehyde N-(6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-yl)hydrazone",C1CC2=C(N3C(=NC=N3)N=C2C1)NN=CC4=CN=CC=C4,"InChI=1S/C14H13N7/c1-4-11-12(5-1)19-14-16-9-18-21(14)13(11)20-17-8-10-3-2-6-15-7-10/h2-3,6-9,20H,1,4-5H2/b17-8+",JQYYHDZIYIPTDM-CAOOACKPSA-N,C14H13N7,279.1232,-,-,Compound_6488,Spectra_6488
6489,NULL,CAS_RN: NULL,"1-(10H-Phenothiazin-10-yl)-2-{[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-ethanone",C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)C(=O)CSC4=NN=C(O4)C5=CC=NC=C5,"InChI=1S/C21H14N4O2S2/c26-19(13-28-21-24-23-20(27-21)14-9-11-22-12-10-14)25-15-5-1-3-7-17(15)29-18-8-4-2-6-16(18)25/h1-12H,13H2",YAHQIQQFZPXTIP-UHFFFAOYSA-N,C21H14N4O2S2,418.0558,-,-,Compound_6489,Spectra_6489
6490,NULL,CAS_RN: NULL,2-Morpholino-5-(1H-pyrrol-1-yl)benzoic acid,C1COCCN1C2=C(C=C(C=C2)N3C=CC=C3)C(=O)O,"InChI=1S/C15H16N2O3/c18-15(19)13-11-12(16-5-1-2-6-16)3-4-14(13)17-7-9-20-10-8-17/h1-6,11H,7-10H2,(H,18,19)",ANQJKFVOUAXTCA-UHFFFAOYSA-N,C15H16N2O3,272.1161,-,-,Compound_6490,Spectra_6490
6491,NULL,CAS_RN: NULL,N'-{[1-Phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]methylene}-2-thiophenecarbohydrazide,C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CS3)C=NNC(=O)C4=CC=CS4,"InChI=1S/C19H14N4OS2/c24-19(17-9-5-11-26-17)21-20-12-14-13-23(15-6-2-1-3-7-15)22-18(14)16-8-4-10-25-16/h1-13H,(H,21,24)/b20-12+",SZJOTVUJFHSVOB-UDWIEESQSA-N,C19H14N4OS2,378.0609,-,-,Compound_6491,Spectra_6491
6492,NULL,CAS_RN: NULL,N-[5-Ethyl-3-(4-methoxybenzoyl)-2-thienyl]-2-(4-methylpiperazino)acetamide,CCC1=CC(=C(S1)NC(=O)CN2CCN(CC2)C)C(=O)C3=CC=C(C=C3)OC,"InChI=1S/C21H27N3O3S/c1-4-17-13-18(20(26)15-5-7-16(27-3)8-6-15)21(28-17)22-19(25)14-24-11-9-23(2)10-12-24/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,25)",PGLUPFDXMXYLKD-UHFFFAOYSA-N,C21H27N3O3S,401.1773,-,-,Compound_6492,Spectra_6492
6493,NULL,CAS_RN: NULL,"8-{2-[1-(4-Chlorophenyl)ethylidene]hydrazino}-1,3-dimethyl-7-(3-phenyl-2-propenyl)-3,7-dihydro-1H-purine-2,6-dione",CC(=NNC1=NC2=C(N1CC=CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C)C4=CC=C(C=C4)Cl,"InChI=1S/C24H23ClN6O2/c1-16(18-11-13-19(25)14-12-18)27-28-23-26-21-20(22(32)30(3)24(33)29(21)2)31(23)15-7-10-17-8-5-4-6-9-17/h4-14H,15H2,1-3H3,(H,26,28)/b10-7-,27-16-",IVLHFYUJCHTBTC-KNLLMTNSSA-N,C24H23ClN6O2,462.1571,-,-,Compound_6493,Spectra_6493
6494,1850409185,CAS_RN: 1850409-18-5,THJ2201 N-pentanoic acid metabolite,O=C(C1=CC=CC2=C1C=CC=C2)C3=NN(CCCCC(O)=O)C4=C3C=CC=C4,"InChI=1S/C23H20N2O3/c26-21(27)14-5-6-15-25-20-13-4-3-11-19(20)22(24-25)23(28)18-12-7-9-16-8-1-2-10-17(16)18/h1-4,7-13H,5-6,14-15H2,(H,26,27)",XAOOYUZHRQLPHJ-UHFFFAOYSA-N,C23H20N2O3,372.1474,-,-,Compound_6494,Spectra_6494
6495,NULL,CAS_RN: NULL,2-(4-Benzyl-3-oxo-2-piperazinyl)-N-(5-methyl-3-isoxazolyl)acetamide,CC1=CC(=NO1)NC(=O)CC2C(=O)N(CCN2)CC3=CC=CC=C3,"InChI=1S/C17H20N4O3/c1-12-9-15(20-24-12)19-16(22)10-14-17(23)21(8-7-18-14)11-13-5-3-2-4-6-13/h2-6,9,14,18H,7-8,10-11H2,1H3,(H,19,20,22)",DWDKRYCZEGASCE-UHFFFAOYSA-N,C17H20N4O3,328.1535,-,-,Compound_6495,Spectra_6495
6496,80532667,CAS_RN: 80532-66-7,BMK methyl glycidate,CC1(C(O1)C2=CC=CC=C2)C(=O)OC,"InChI=1S/C11H12O3/c1-11(10(12)13-2)9(14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3",CPPPKJUXIISPJL-UHFFFAOYSA-N,C11H12O3,192.0786,-,-,Compound_6496,Spectra_6496
6497,41232977,CAS_RN: 41232-97-7,BMK ethyl glycidate,CCOC(=O)C1(C(O1)C2=CC=CC=C2)C,"InChI=1S/C12H14O3/c1-3-14-11(13)12(2)10(15-12)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3",PTJLNEHAZVPEFQ-UHFFFAOYSA-N,C12H14O3,206.0943,-,-,Compound_6497,Spectra_6497
6498,NULL,CAS_RN: NULL,25T2-NBOMe,COc1ccccc1CNCCc2cc(c(cc2OC)SC)OC.Cl,"InChI=1S/C19H25NO3S.ClH/c1-21-16-8-6-5-7-15(16)13-20-10-9-14-11-18(23-3)19(24-4)12-17(14)22-2;/h5-8,11-12,20H,9-10,13H2,1-4H3;1H",MTQHPYXBGMORCI-UHFFFAOYSA-N,C19H25NO3S.ClH,383.1322,-,-,Compound_6498,Spectra_6498
6499,37115325,CAS_RN: 37115-32-5,Adinazolam,CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4,"InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3",GJSLOMWRLALDCT-UHFFFAOYSA-N,C19H18ClN5,351.1251,-,-,Compound_6499,Spectra_6499
6500,NULL,CAS_RN: NULL,3'4'-Methylenedioxy-α-dimethylamino-isovalerophenone,CN(C)C(C(C)C)C(C1=CC(OCO2)=C2C=C1)=O.Cl ,"InChI=1S/C14H19NO3.ClH/c1-9(2)13(15(3)4)14(16)10-5-6-11-12(7-10)18-8-17-11;/h5-7,9,13H,8H2,1-4H3;1H",AYIAXQMXBXUCSI-UHFFFAOYSA-N,C14H19NO3.ClH,285.1132,-,-,Compound_6500,Spectra_6500
6501,14531896,CAS_RN: 14531-89-6,Methyldienolone,CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(C)O,"InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,16-17,21H,3-10H2,1-2H3/t16-,17+,18+,19+/m1/s1",RDJBOAMEIJEKEY-XWSJACJDSA-N,C19H26O2,286.1933,-,-,Compound_6501,Spectra_6501
6502,31508711,CAS_RN: 31508-71-1,Cannabicitran,CCCCCC1=CC2=C3C4CC(O2)(CCC4C(OC3=C1)(C)C)C,"InChI=1S/C21H30O2/c1-5-6-7-8-14-11-17-19-15-13-21(4,23-18(19)12-14)10-9-16(15)20(2,3)22-17/h11-12,15-16H,5-10,13H2,1-4H3",IXJXRDCCQRZSDV-UHFFFAOYSA-N,C21H30O2,314.2246,-,-,Compound_6502,Spectra_6502
6503,21409267,CAS_RN: 21409-26-7,4-ANPP,C1CN(CCC1NC2=CC=CC=C2)CCC3=CC=CC=C3,"InChI=1S/C19H24N2/c1-3-7-17(8-4-1)11-14-21-15-12-19(13-16-21)20-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2",ZCMDXDQUYIWEKB-UHFFFAOYSA-N,C19H24N2,280.1939,-,-,Compound_6503,Spectra_6503
6504,41935926,CAS_RN: 41935-92-6,Cannabinol monomethyl ether,CCCCCC1=CC2=C(C(=C1)OC)C3=C(C=CC(=C3)C)C(O2)(C)C,"InChI=1S/C22H28O2/c1-6-7-8-9-16-13-19(23-5)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h10-14H,6-9H2,1-5H3",YEDIZIGYIMTZKP-UHFFFAOYSA-N,C22H28O2,324.2089,-,-,Compound_6504,Spectra_6504
6505,786581553,CAS_RN: 786581-55-3,AH 8532,CN(C)C1(CCCCC1)CNC(=O)C2=CC(=CC=C2)Cl,"InChI=1S/C16H23ClN2O/c1-19(2)16(9-4-3-5-10-16)12-18-15(20)13-7-6-8-14(17)11-13/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,18,20)",JFSYYIJPVLTYHL-UHFFFAOYSA-N,C16H23ClN2O,294.1499,-,-,Compound_6505,Spectra_6505
6506,NULL,CAS_RN: NULL,25B-NB3OMe,COC1=CC=CC(=C1)CNCCC2=CC(=C(C=C2OC)Br)OC,"InChI=1S/C18H22BrNO3/c1-21-15-6-4-5-13(9-15)12-20-8-7-14-10-18(23-3)16(19)11-17(14)22-2/h4-6,9-11,20H,7-8,12H2,1-3H3",NFOSUSKGYPPAMT-UHFFFAOYSA-N,C18H22BrNO3,379.0783,-,-,Compound_6506,Spectra_6506
6507,39624812,CAS_RN: 39624-81-2,Cannabinodiol,CCCCCC1=CC(=C(C(=C1)O)C2=C(C=CC(=C2)C)C(=C)C)O,"InChI=1S/C21H26O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9-13,22-23H,2,5-8H2,1,3-4H3",TWKHUZXSTKISQC-UHFFFAOYSA-N,C21H26O2,310.1933,-,-,Compound_6507,Spectra_6507
6508,NULL,CAS_RN: NULL,"3',4'-Trimethylene-α-methylamino-valerophenone",O=C(C(NC)CCC)C1=CC(CCC2)=C2C=C1.Cl ,"InChI=1S/C15H21NO.ClH/c1-3-5-14(16-2)15(17)13-9-8-11-6-4-7-12(11)10-13;/h8-10,14,16H,3-7H2,1-2H3;1H",GJCQXMSACQLMTF-UHFFFAOYSA-N,C15H21NO.ClH,267.1390,-,-,Compound_6508,Spectra_6508
6509,NULL,CAS_RN: NULL,4-Chloro pentedrone,O=C(C(NC)CCC)C1=CC=C(Cl)C=C1.Cl ,"InChI=1S/C12H16ClNO.ClH/c1-3-4-11(14-2)12(15)9-5-7-10(13)8-6-9;/h5-8,11,14H,3-4H2,1-2H3;1H",DRXLZCKWWCGXRT-UHFFFAOYSA-N,C12H16ClNO.ClH,261.0687,-,-,Compound_6509,Spectra_6509
6510,25555571,CAS_RN: 25555-57-1,Cannabigerolic acid,CCCCCC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)C)O,"InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+",SEEZIOZEUUMJME-FOWTUZBSSA-N,C22H32O4,360.2301,-,-,Compound_6510,Spectra_6510
6511,NULL,CAS_RN: NULL,"3,5-DMA",CC(CC1=CC(=CC(=C1)OC)OC)N,"InChI=1S/C11H17NO2/c1-8(12)4-9-5-10(13-2)7-11(6-9)14-3/h5-8H,4,12H2,1-3H3",PDCLPGSYMZLLDX-UHFFFAOYSA-N,C11H17NO2,195.1259,-,-,Compound_6511,Spectra_6511
6512,NULL,CAS_RN: NULL,[2-(4-Chlorophenoxy)-3-pyridinyl][4-(9H-fluoren-9-yl)piperazino]methanone,C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)C(=O)C5=C(N=CC=C5)OC6=CC=C(C=C6)Cl,"InChI=1S/C29H24ClN3O2/c30-20-11-13-21(14-12-20)35-28-26(10-5-15-31-28)29(34)33-18-16-32(17-19-33)27-24-8-3-1-6-22(24)23-7-2-4-9-25(23)27/h1-15,27H,16-19H2",USLAOVBMUVVQCL-UHFFFAOYSA-N,C29H24ClN3O2,481.1557,-,-,Compound_6512,Spectra_6512
6513,144397999,CAS_RN: 144397-99-9,Obscurolide A1,CC(C=CC1C(CC(=O)O1)NC2=CC=C(C=C2)C(=O)O)O,"InChI=1S/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20)/b7-2+",IZSWILLJDXDGDJ-FARCUNLSSA-N,C15H17NO5,291.1107,-,-,Compound_6513,Spectra_6513
6514,88899563,CAS_RN: 88899-56-3,Bafilomycin B1,CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21-/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42+,44+/m0/s1",KFUFLYSBMNNJTF-ANDWMEETSA-N,C44H65NO13,815.4456,-,-,Compound_6514,Spectra_6514
6515,75593178,CAS_RN: 75593-17-8,Debromohymenialdisine,C1CNC(=O)C2=C(C1=C3C(=O)N=C(N3)N)C=CN2,"InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-",JYRJOQGKGMHTOO-VURMDHGXSA-N,C11H11N5O2,245.0913,-,-,Compound_6515,Spectra_6515
6516,NULL,CAS_RN: NULL,"N1-[3,5-Bis(trifluoromethyl)phenyl]-2-(2-thienylcarbonyl)hydrazine-1-carbothioamide",C1=CSC(=C1)C(=O)NNC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F,"InChI=1S/C14H9F6N3OS2/c15-13(16,17)7-4-8(14(18,19)20)6-9(5-7)21-12(25)23-22-11(24)10-2-1-3-26-10/h1-6H,(H,22,24)(H2,21,23,25)",SFZBMIMIUYOYEM-UHFFFAOYSA-N,C14H9F6N3OS2,413.0091,-,-,Compound_6516,Spectra_6516
6517,57444629,CAS_RN: 57444-62-9,Resiniferatoxin,CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C,"InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36?,37-/m1/s1",DSDNAKHZNJAGHN-IHCAYWNCSA-N,C37H40O9,628.2672,-,-,Compound_6517,Spectra_6517
6518,NULL,CAS_RN: NULL,"4-Ethyl-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione",CCN1C(=NNC1=S)C2=CC=CS2,"InChI=1S/C8H9N3S2/c1-2-11-7(9-10-8(11)12)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,10,12)",KPYYIQKXNFIIQR-UHFFFAOYSA-N,C8H9N3S2,211.0238,-,-,Compound_6518,Spectra_6518
6519,NULL,CAS_RN: NULL,"N-(1,3-Benzodioxol-5-ylmethyl)-2-methyl-5-(1-pyrrolidinylsulfonyl)-3-furamide",CC1=C(C=C(O1)S(=O)(=O)N2CCCC2)C(=O)NCC3=CC4=C(C=C3)OCO4,"InChI=1S/C18H20N2O6S/c1-12-14(9-17(26-12)27(22,23)20-6-2-3-7-20)18(21)19-10-13-4-5-15-16(8-13)25-11-24-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,19,21)",ZWFVBFGZCDXLQY-UHFFFAOYSA-N,C18H20N2O6S,392.1042,-,-,Compound_6519,Spectra_6519
6520,NULL,CAS_RN: NULL,Ethyl 3-{[2-(aminocarbonyl)-3-thienyl]amino}-3-oxopropanoate,CCOC(=O)CC(=O)NC1=C(SC=C1)C(=O)N,"InChI=1S/C10H12N2O4S/c1-2-16-8(14)5-7(13)12-6-3-4-17-9(6)10(11)15/h3-4H,2,5H2,1H3,(H2,11,15)(H,12,13)",CEGHYOICLJCRTK-UHFFFAOYSA-N,C10H12N2O4S,256.0518,-,-,Compound_6520,Spectra_6520
6521,59856063,CAS_RN: 59856-06-3,"N1-(2,3-Dihydro-1H-inden-5-yl)acetamide",CC(=O)NC1=CC2=C(CCC2)C=C1,"InChI=1S/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,12,13)",WOYOJAPRKMBKEU-UHFFFAOYSA-N,C11H13NO,175.0997,-,-,Compound_6521,Spectra_6521
6522,NULL,CAS_RN: NULL,"N1-(4-Chlorophenyl)-2-({4-methyl-5-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide",CN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)Cl)CC3=NC(=NO3)C4=NC=CN=C4,"InChI=1S/C18H15ClN8O2S/c1-27-14(8-16-23-17(26-29-16)13-9-20-6-7-21-13)24-25-18(27)30-10-15(28)22-12-4-2-11(19)3-5-12/h2-7,9H,8,10H2,1H3,(H,22,28)",RQKUFBPXSUSTLH-UHFFFAOYSA-N,C18H15ClN8O2S,442.0727,-,-,Compound_6522,Spectra_6522
6523,117483893,CAS_RN: 117483-89-3,1-[(Benzyloxy)carbonyl]-2-indolinecarboxylic acid,C1C(N(C2=CC=CC=C21)C(=O)OCC3=CC=CC=C3)C(=O)O,"InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)",BSOYWTITVKXHLM-UHFFFAOYSA-N,C17H15NO4,297.1001,-,-,Compound_6523,Spectra_6523
6524,NULL,CAS_RN: NULL,"N1-[3-(Trifluoromethyl)phenyl]-3-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanamide",C1=CC(=CC(=C1)NC(=O)CCN2C=C(C=CC2=O)C(F)(F)F)C(F)(F)F,"InChI=1S/C16H12F6N2O2/c17-15(18,19)10-2-1-3-12(8-10)23-13(25)6-7-24-9-11(16(20,21)22)4-5-14(24)26/h1-5,8-9H,6-7H2,(H,23,25)",PJKWIPSJFAPZBY-UHFFFAOYSA-N,C16H12F6N2O2,378.0803,-,-,Compound_6524,Spectra_6524
6525,NULL,CAS_RN: NULL,"N-(6-Chloro-1,3-benzothiazol-2-yl)-3,5-dimethyl-4-isoxazolecarboxamide",CC1=C(C(=NO1)C)C(=O)NC2=NC3=C(S2)C=C(C=C3)Cl,"InChI=1S/C13H10ClN3O2S/c1-6-11(7(2)19-17-6)12(18)16-13-15-9-4-3-8(14)5-10(9)20-13/h3-5H,1-2H3,(H,15,16,18)",FEKIERSZUXSGNB-UHFFFAOYSA-N,C13H10ClN3O2S,307.0182,-,-,Compound_6525,Spectra_6525
6526,56257,CAS_RN: 56-25-7,Cantharidin,CC12C3CCC(C1(C(=O)OC2=O)C)O3,"InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-",DHZBEENLJMYSHQ-XCVPVQRUSA-N,C10H12O4,196.0736,-,-,Compound_6526,Spectra_6526
6527,NULL,CAS_RN: NULL,"2,3-Dicyanospiro[cyclohexane-1,5'-cyclohexano[1,2-e]diazepine]",C1CCC2(CC1)C3CCCCC3=NC(=C(N2)C#N)C#N,"InChI=1S/C16H20N4/c17-10-14-15(11-18)20-16(8-4-1-5-9-16)12-6-2-3-7-13(12)19-14/h12,20H,1-9H2",XEPVMYSQKGDWAD-UHFFFAOYSA-N,C16H20N4,268.1688,-,-,Compound_6527,Spectra_6527
6528,NULL,CAS_RN: NULL,"1-Butyl-3-[5-(tert-butyl)-1,3,4-thiadiazol-2-yl]-5-(3,4-dichlorophenyl)-4-hydroxyimidazolidin-2-one",CCCCN1C(C(N(C1=O)C2=NN=C(S2)C(C)(C)C)O)C3=CC(=C(C=C3)Cl)Cl,"InChI=1S/C19H24Cl2N4O2S/c1-5-6-9-24-14(11-7-8-12(20)13(21)10-11)15(26)25(18(24)27)17-23-22-16(28-17)19(2,3)4/h7-8,10,14-15,26H,5-6,9H2,1-4H3",IGSHLLPBVDNSOO-UHFFFAOYSA-N,C19H24Cl2N4O2S,442.0997,DTXSID80384638,DTXSID80384638,Compound_6528,Spectra_6528
6529,NULL,CAS_RN: NULL,Methyl 5-methoxy-2-(3-methoxyphenoxy)benzoate,COC1=CC(=C(C=C1)OC2=CC(=CC=C2)OC)C(=O)OC,"InChI=1S/C16H16O5/c1-18-11-5-4-6-13(9-11)21-15-8-7-12(19-2)10-14(15)16(17)20-3/h4-10H,1-3H3",LVGQLGNCXZUEJL-UHFFFAOYSA-N,C16H16O5,288.0998,-,-,Compound_6529,Spectra_6529
6530,NULL,CAS_RN: NULL,1-[2-(Benzyloxy)phenyl]-2-(1H-imidazol-1-yl)-3-phenylprop-2-en-1-one,C1=CC=C(C=C1)COC2=CC=CC=C2C(=O)C(=CC3=CC=CC=C3)N4C=CN=C4,"InChI=1S/C25H20N2O2/c28-25(23(27-16-15-26-19-27)17-20-9-3-1-4-10-20)22-13-7-8-14-24(22)29-18-21-11-5-2-6-12-21/h1-17,19H,18H2",OQMSGKDULKTGDY-UHFFFAOYSA-N,C25H20N2O2,380.1525,-,-,Compound_6530,Spectra_6530
6531,NULL,CAS_RN: NULL,"2-{[4-Benzyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]acetamide",C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=NN=C(S3)C4=CC=CO4)C5=CC=NC=C5,"InChI=1S/C22H17N7O2S2/c30-18(24-21-27-26-20(33-21)17-7-4-12-31-17)14-32-22-28-25-19(16-8-10-23-11-9-16)29(22)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,24,27,30)",JLIHFNWSFUMTGL-UHFFFAOYSA-N,C22H17N7O2S2,475.0885,-,-,Compound_6531,Spectra_6531
6532,NULL,CAS_RN: NULL,5-Methyl-N-(pyridin-3-ylmethyl)isoxazol-3-amine,CC1=CC(=NO1)NCC2=CN=CC=C2,"InChI=1S/C10H11N3O/c1-8-5-10(13-14-8)12-7-9-3-2-4-11-6-9/h2-6H,7H2,1H3,(H,12,13)",YCTIWOKDBYCFJC-UHFFFAOYSA-N,C10H11N3O,189.0902,-,-,Compound_6532,Spectra_6532
6533,NULL,CAS_RN: NULL,"N-[(4-Benzyl-1,4-oxazinan-2-yl)methyl]-6-morpholinonicotinamide",C1COCCN1C2=NC=C(C=C2)C(=O)NCC3CN(CCO3)CC4=CC=CC=C4,"InChI=1S/C22H28N4O3/c27-22(19-6-7-21(23-14-19)26-9-11-28-12-10-26)24-15-20-17-25(8-13-29-20)16-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2,(H,24,27)",YPPOMKOXHOQTCK-UHFFFAOYSA-N,C22H28N4O3,396.2161,-,-,Compound_6533,Spectra_6533
6534,19018247,CAS_RN: 19018-24-7,1-(1H-Benzo[d]imidazol-2-yl)ethan-1-ol,CC(C1=NC2=CC=CC=C2N1)O,"InChI=1S/C9H10N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-6,12H,1H3,(H,10,11)",XZHWEHOSQYNGOL-UHFFFAOYSA-N,C9H10N2O,162.0793,-,-,Compound_6534,Spectra_6534
6535,NULL,CAS_RN: NULL,"N1-(2-Methyl-1,3-benzoxazol-6-yl)-3-chloro-4-fluorobenzene-1-sulfonamide",CC1=NC2=C(O1)C=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)F)Cl,"InChI=1S/C14H10ClFN2O3S/c1-8-17-13-5-2-9(6-14(13)21-8)18-22(19,20)10-3-4-12(16)11(15)7-10/h2-7,18H,1H3",PIAZIPKECWRBEP-UHFFFAOYSA-N,C14H10ClFN2O3S,340.0085,DTXSID40488661,DTXSID40488661,Compound_6535,Spectra_6535
6536,NULL,CAS_RN: NULL,1-(4-Benzhydrylpiperazino)-3-(phenylthio)propan-2-ol,C1CN(CCN1CC(CSC2=CC=CC=C2)O)C(C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C26H30N2OS/c29-24(21-30-25-14-8-3-9-15-25)20-27-16-18-28(19-17-27)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,24,26,29H,16-21H2",FRBYSIBLYIDZCW-UHFFFAOYSA-N,C26H30N2OS,418.2079,-,-,Compound_6536,Spectra_6536
6537,65076020,CAS_RN: 65076-02-0,Diethyl [(3-thienylamino)methylene]malonate,CCOC(=O)C(=CNC1=CSC=C1)C(=O)OCC,"InChI=1S/C12H15NO4S/c1-3-16-11(14)10(12(15)17-4-2)7-13-9-5-6-18-8-9/h5-8,13H,3-4H2,1-2H3",MVTXURCRYVWETP-UHFFFAOYSA-N,C12H15NO4S,269.0722,DTXSID40190611,DTXSID40190611,Compound_6537,Spectra_6537
6538,632939,CAS_RN: 632-93-9,"Diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate",CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)C,"InChI=1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,15H,6-7H2,1-5H3",CDVAIHNNWWJFJW-UHFFFAOYSA-N,C14H21NO4,267.1471,-,-,Compound_6538,Spectra_6538
6539,NULL,CAS_RN: NULL,"3-Methyl-1-phenyl-1H-5-pyrazolyl 3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxylate",CC1=NN(C(=C1)OC(=O)C2=C(ON=C2C3=C(C=CC=C3Cl)Cl)C)C4=CC=CC=C4,"InChI=1S/C21H15Cl2N3O3/c1-12-11-17(26(24-12)14-7-4-3-5-8-14)28-21(27)18-13(2)29-25-20(18)19-15(22)9-6-10-16(19)23/h3-11H,1-2H3",XFRFBUSHQUEMDQ-UHFFFAOYSA-N,C21H15Cl2N3O3,427.0490,DTXSID70726902,DTXSID70726902,Compound_6539,Spectra_6539
6540,3544249,CAS_RN: 3544-24-9,3-Aminobenzamide,C1=CC(=CC(=C1)N)C(=O)N,"InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)",GSCPDZHWVNUUFI-UHFFFAOYSA-N,C7H8N2O,136.0637,-,-,Compound_6540,Spectra_6540
6541,546883,CAS_RN: 546-88-3,Acetohydroxamic acid,CC(=O)NO,"InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)",RRUDCFGSUDOHDG-UHFFFAOYSA-N,C2H5NO2,75.0320,DTXSID40175680,DTXSID40175680,Compound_6541,Spectra_6541
6542,NULL,CAS_RN: NULL,"8,9-Dimethoxy-1,2,3,5,6,10b-hexahydrobenzo[5,6][1,4]diazepino[7,1-a]isoquinolin-2-one",COC1=C(C=C2C3C4=CC=CC=C4NC(=O)CN3CCC2=C1)OC,"InChI=1S/C19H20N2O3/c1-23-16-9-12-7-8-21-11-18(22)20-15-6-4-3-5-13(15)19(21)14(12)10-17(16)24-2/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,22)",LZRKPTHNNRMZMS-UHFFFAOYSA-N,C19H20N2O3,324.1474,-,-,Compound_6542,Spectra_6542
6543,NULL,CAS_RN: NULL,3-{[4-(2-Pyrimidinyl)piperazino]carbonyl}-2-pyrazinecarboxylic acid,C1CN(CCN1C2=NC=CC=N2)C(=O)C3=NC=CN=C3C(=O)O,"InChI=1S/C14H14N6O3/c21-12(10-11(13(22)23)16-5-4-15-10)19-6-8-20(9-7-19)14-17-2-1-3-18-14/h1-5H,6-9H2,(H,22,23)",XPISXYHLURFLHL-UHFFFAOYSA-N,C14H14N6O3,314.1127,-,-,Compound_6543,Spectra_6543
6544,NULL,CAS_RN: NULL,"3-(2-Chlorophenyl)-5-methyl-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)isoxazole-4-carboxamide",CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NCC3=NC(=NO3)C4=CC=C(C=C4)C(F)(F)F,"InChI=1S/C21H14ClF3N4O3/c1-11-17(18(28-31-11)14-4-2-3-5-15(14)22)20(30)26-10-16-27-19(29-32-16)12-6-8-13(9-7-12)21(23,24)25/h2-9H,10H2,1H3,(H,26,30)",YCRGINBWVQHNRF-UHFFFAOYSA-N,C21H14ClF3N4O3,462.0707,-,-,Compound_6544,Spectra_6544
6545,NULL,CAS_RN: NULL,1-(4-Methylpiperazino)-2-[(2-phenylquinoline-4-yl)oxy]ethan-1-one but-2-ene-dioic acid,CN1CCN(CC1)C(=O)COC2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4,"InChI=1S/C22H23N3O2/c1-24-11-13-25(14-12-24)22(26)16-27-21-15-20(17-7-3-2-4-8-17)23-19-10-6-5-9-18(19)21/h2-10,15H,11-14,16H2,1H3",CCSJOSOQEPSMMK-UHFFFAOYSA-N,C22H23N3O2,361.1790,-,-,Compound_6545,Spectra_6545
6546,NULL,CAS_RN: NULL,"1-{4-Bromo-3-[({[(methylamino)carbonyl]oxy}imino)methyl]-1H-pyrazol-1-yl}-2,2-dimethylpropan-1-one",CC(C)(C)C(=O)N1C=C(C(=N1)C=NOC(=O)NC)Br,"InChI=1S/C11H15BrN4O3/c1-11(2,3)9(17)16-6-7(12)8(15-16)5-14-19-10(18)13-4/h5-6H,1-4H3,(H,13,18)/b14-5+",NMSRFNSHCMSSLQ-LHHJGKSTSA-N,C11H15BrN4O3,330.0328,-,-,Compound_6546,Spectra_6546
6547,NULL,CAS_RN: NULL,N1-(2-Methylphenyl)-2-methylpiperidine-1-carbothioamide,CC1CCCCN1C(=S)NC2=CC=CC=C2C,"InChI=1S/C14H20N2S/c1-11-7-3-4-9-13(11)15-14(17)16-10-6-5-8-12(16)2/h3-4,7,9,12H,5-6,8,10H2,1-2H3,(H,15,17)",QMSHLCXQWYRESW-UHFFFAOYSA-N,C14H20N2S,248.1347,-,-,Compound_6547,Spectra_6547
6548,NULL,CAS_RN: NULL,"N-1-{[4-(2,6-Dicyanophenyl)piperazino](methylthio)methylidene}benzene-1-sulfonamide",CSC(=NS(=O)(=O)C1=CC=CC=C1)N2CCN(CC2)C3=C(C=CC=C3C#N)C#N,"InChI=1S/C20H19N5O2S2/c1-28-20(23-29(26,27)18-8-3-2-4-9-18)25-12-10-24(11-13-25)19-16(14-21)6-5-7-17(19)15-22/h2-9H,10-13H2,1H3/b23-20-",QLQODAHBHZETRI-ATJXCDBQSA-N,C20H19N5O2S2,425.0980,-,-,Compound_6548,Spectra_6548
6549,109762,CAS_RN: 109-76-2,"1,3-Diaminopropane",C(CN)CN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,XFNJVJPLKCPIBV-UHFFFAOYSA-N,C3H10N2,74.0844,-,-,Compound_6549,Spectra_6549
6550,1122629,CAS_RN: 1122-62-9,2-Acetylpyridine,CC(=O)C1=CC=CC=N1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",AJKVQEKCUACUMD-UHFFFAOYSA-N,C7H7NO,121.0528,-,-,Compound_6550,Spectra_6550
6551,350038,CAS_RN: 350-03-8,3-Acetylpyridine,CC(=O)C1=CN=CC=C1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",WEGYGNROSJDEIW-UHFFFAOYSA-N,C7H7NO,121.0528,-,-,Compound_6551,Spectra_6551
6552,60231,CAS_RN: 60-23-1,Cysteamine,C(CS)N,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",UFULAYFCSOUIOV-UHFFFAOYSA-N,C2H7NS,77.0299,-,-,Compound_6552,Spectra_6552
6553,149575,CAS_RN: 149-57-5,2-Ethylhexanoic acid,CCCCC(CC)C(=O)O,"InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)",OBETXYAYXDNJHR-UHFFFAOYSA-N,C8H16O2,144.1150,-,-,Compound_6553,Spectra_6553
6554,1139306,CAS_RN: 1139-30-6,(-)-Caryophyllene oxide,CC1(CC2C1CCC3(C(O3)CCC2=C)C)C,"InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1",NVEQFIOZRFFVFW-RGCMKSIDSA-N,C15H24O,220.1827,DTXSID00415332,DTXSID00415332,Compound_6554,Spectra_6554
6555,91167,CAS_RN: 91-16-7,Veratrole,COC1=CC=CC=C1OC,"InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3",ABDKAPXRBAPSQN-UHFFFAOYSA-N,C8H10O2,138.0681,-,-,Compound_6555,Spectra_6555
6556,24680500,CAS_RN: 24680-50-0,4-Methoxycinnamaldehyde,COC1=CC=C(C=C1)C=CC=O,"InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+",AXCXHFKZHDEKTP-NSCUHMNNSA-N,C10H10O2,162.0681,-,-,Compound_6556,Spectra_6556
6557,102045,CAS_RN: 102-04-5,"1,3-Diphenylacetone",C1=CC=C(C=C1)CC(=O)CC2=CC=CC=C2,"InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2",YFKBXYGUSOXJGS-UHFFFAOYSA-N,C15H14O,210.1045,DTXSID10353054,DTXSID10353054,Compound_6557,Spectra_6557
6558,15764166,CAS_RN: 15764-16-6,"2,4-Dimethylbenzaldehyde",CC1=CC(=C(C=C1)C=O)C,"InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3",GISVICWQYMUPJF-UHFFFAOYSA-N,C9H10O,134.0732,-,-,Compound_6558,Spectra_6558
6559,123115,CAS_RN: 123-11-5,4-Methoxybenzaldehyde,COC1=CC=C(C=C1)C=O,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",ZRSNZINYAWTAHE-UHFFFAOYSA-N,C8H8O2,136.0524,-,-,Compound_6559,Spectra_6559
6560,591311,CAS_RN: 591-31-1,3-Methoxybenzaldehyde,COC1=CC=CC(=C1)C=O,"InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3",WMPDAIZRQDCGFH-UHFFFAOYSA-N,C8H8O2,136.0524,-,-,Compound_6560,Spectra_6560
6561,123320,CAS_RN: 123-32-0,"2,5-Dimethylpyrazine",CC1=CN=C(C=N1)C,"InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3",LCZUOKDVTBMCMX-UHFFFAOYSA-N,C6H8N2,108.0687,-,-,Compound_6561,Spectra_6561
6562,91101,CAS_RN: 91-10-1,"2,6-Dimethoxyphenol",COC1=C(C(=CC=C1)OC)O,"InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3",KLIDCXVFHGNTTM-UHFFFAOYSA-N,C8H10O3,154.0630,-,-,Compound_6562,Spectra_6562
6563,108509,CAS_RN: 108-50-9,"2,6-Dimethylpyrazine",CC1=CN=CC(=N1)C,"InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3",HJFZAYHYIWGLNL-UHFFFAOYSA-N,C6H8N2,108.0687,-,-,Compound_6563,Spectra_6563
6564,103264,CAS_RN: 103-26-4,Methyl cinnamate,COC(=O)C=CC1=CC=CC=C1,"InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+",CCRCUPLGCSFEDV-BQYQJAHWSA-N,C10H10O2,162.0681,-,-,Compound_6564,Spectra_6564
6565,611132,CAS_RN: 611-13-2,Methyl 2-furoate,COC(=O)C1=CC=CO1,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3",HDJLSECJEQSPKW-UHFFFAOYSA-N,C6H6O3,126.0317,-,-,Compound_6565,Spectra_6565
6566,123762,CAS_RN: 123-76-2,Levulinic acid,CC(=O)CCC(=O)O,"InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)",JOOXCMJARBKPKM-UHFFFAOYSA-N,C5H8O3,116.0473,-,-,Compound_6566,Spectra_6566
6567,24168705,CAS_RN: 24168-70-5,2-sec-Butyl-3-methoxypyrazin,CCC(C)C1=NC=CN=C1OC,"InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3",QMQDJVIJVPEQHE-UHFFFAOYSA-N,C9H14N2O,166.1106,-,-,Compound_6567,Spectra_6567
6568,1131620,CAS_RN: 1131-62-0,"3',4'-Dimethoxyacetophenone",CC(=O)C1=CC(=C(C=C1)OC)OC,"InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3",IQZLUWLMQNGTIW-UHFFFAOYSA-N,C10H12O3,180.0786,-,-,Compound_6568,Spectra_6568
6569,10031820,CAS_RN: 10031-82-0,4-Ethoxybenzaldehyde,CCOC1=CC=C(C=C1)C=O,"InChI=1S/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3",JRHHJNMASOIRDS-UHFFFAOYSA-N,C9H10O2,150.0681,-,-,Compound_6569,Spectra_6569
6570,4748781,CAS_RN: 4748-78-1,4-Ethylbenzaldehyde,CCC1=CC=C(C=C1)C=O,"InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3",QNGNSVIICDLXHT-UHFFFAOYSA-N,C9H10O,134.0732,-,-,Compound_6570,Spectra_6570
6571,78842,CAS_RN: 78-84-2,Isobutyraldehyde,CC(C)C=O,"InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3",AMIMRNSIRUDHCM-UHFFFAOYSA-N,C4H8O,72.0575,-,-,Compound_6571,Spectra_6571
6572,498000,CAS_RN: 498-00-0,Vanillyl alcohol,COC1=C(C=CC(=C1)CO)O,"InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3",ZENOXNGFMSCLLL-UHFFFAOYSA-N,C8H10O3,154.0630,-,-,Compound_6572,Spectra_6572
6573,110270,CAS_RN: 110-27-0,Isopropyl myristate,CCCCCCCCCCCCCC(=O)OC(C)C,"InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3",AXISYYRBXTVTFY-UHFFFAOYSA-N,C17H34O2,270.2559,-,-,Compound_6573,Spectra_6573
6574,100061,CAS_RN: 100-06-1,4'-Methoxyacetophenone,CC(=O)C1=CC=C(C=C1)OC,"InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3",NTPLXRHDUXRPNE-UHFFFAOYSA-N,C9H10O2,150.0681,-,-,Compound_6574,Spectra_6574
6575,34784059,CAS_RN: 34784-05-9,6-Bromoisoquinoline,C1=CC2=C(C=CN=C2)C=C1Br,InChI=1S/C9H6BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H,ZTEATMVVGQUULZ-UHFFFAOYSA-N,C9H6BrN,206.9684,-,-,Compound_6575,Spectra_6575
6576,107857,CAS_RN: 107-85-7,Isoamylamine,CC(C)CCN,"InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3",BMFVGAAISNGQNM-UHFFFAOYSA-N,C5H13N,87.1048,DTXSID20384556,DTXSID20384556,Compound_6576,Spectra_6576
6577,2396841,CAS_RN: 2396-84-1,Ethyl sorbate,CCOC(=O)C=CC=CC,"InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+",OZZYKXXGCOLLLO-TWTPFVCWSA-N,C8H12O2,140.0837,DTXSID6060898,DTXSID6060898,Compound_6577,Spectra_6577
6578,539888,CAS_RN: 539-88-8,Ethyl levulinate,CCOC(=O)CCC(=O)C,"InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3",GMEONFUTDYJSNV-UHFFFAOYSA-N,C7H12O3,144.0786,-,-,Compound_6578,Spectra_6578
6579,79174,CAS_RN: 79-17-4,Aminoguanidine,C(=NN)(N)N,"InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)",HAMNKKUPIHEESI-UHFFFAOYSA-N,CH6N4,74.0592,DTXSID90188922,DTXSID90188922,Compound_6579,Spectra_6579
6580,5405414,CAS_RN: 5405-41-4,Ethyl 3-hydroxybutyrate,CCOC(=O)CC(C)O,"InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3",OMSUIQOIVADKIM-UHFFFAOYSA-N,C6H12O3,132.0786,DTXSID7022546,DTXSID7022546,Compound_6580,Spectra_6580
6581,106650,CAS_RN: 106-65-0,Dimethyl succinate,COC(=O)CCC(=O)OC,"InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3",MUXOBHXGJLMRAB-UHFFFAOYSA-N,C6H10O4,146.0579,-,-,Compound_6581,Spectra_6581
6582,123251,CAS_RN: 123-25-1,Diethyl succinate,CCOC(=O)CCC(=O)OCC,"InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3",DKMROQRQHGEIOW-UHFFFAOYSA-N,C8H14O4,174.0892,-,-,Compound_6582,Spectra_6582
6583,105533,CAS_RN: 105-53-3,Diethyl malonate,CCOC(=O)CC(=O)OCC,"InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3",IYXGSMUGOJNHAZ-UHFFFAOYSA-N,C7H12O4,160.0736,-,-,Compound_6583,Spectra_6583
6584,76222,CAS_RN: 76-22-2,"D,L-Camphor",CC1(C2CCC1(C(=O)C2)C)C,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3",DSSYKIVIOFKYAU-UHFFFAOYSA-N,C10H16O,152.1201,-,-,Compound_6584,Spectra_6584
6585,136607,CAS_RN: 136-60-7,Butyl benzoate,CCCCOC(=O)C1=CC=CC=C1,"InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3",XSIFPSYPOVKYCO-UHFFFAOYSA-N,C11H14O2,178.0994,-,-,Compound_6585,Spectra_6585
6586,5392405,CAS_RN: 5392-40-5,Citral,CC(=CCCC(=CC=O)C)C,"InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+",WTEVQBCEXWBHNA-JXMROGBWSA-N,C10H16O,152.1201,-,-,Compound_6586,Spectra_6586
6587,NULL,CAS_RN: NULL,"4,6-Dimethyl-2(1H)-pyrimidinone",CC1=CC(=NC(=O)N1)C,"InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",WHEQVHAIRSPYDK-UHFFFAOYSA-N,C6H8N2O,124.0637,-,-,Compound_6587,Spectra_6587
6588,7439432,CAS_RN: 7439-43-2,4-Hydroperoxy-2-nonenal,CCCCCC(C=CC=O)OO,"InChI=1S/C9H16O3/c1-2-3-4-6-9(12-11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+",TVNYLRYVAZWBEH-FNORWQNLSA-N,C9H16O3,172.1099,DTXSID1021906,DTXSID1021906,Compound_6588,Spectra_6588
6589,56219104,CAS_RN: 56219-10-4,Ethyl palmitoleate,CCCCCCC=CCCCCCCCC(=O)OCC,"InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3/b10-9-",JELGPLUONQGOHF-KTKRTIGZSA-N,C18H34O2,282.2559,DTXSID7024409,DTXSID7024409,Compound_6589,Spectra_6589
6590,106332,CAS_RN: 106-33-2,Lauric acid ethyl ester,CCCCCCCCCCCC(=O)OCC,"InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3",MMXKVMNBHPAILY-UHFFFAOYSA-N,C14H28O2,228.2089,DTXSID7044421,DTXSID7044421,Compound_6590,Spectra_6590
6591,677354244,CAS_RN: 677354-24-4,trans-Δ2-11-Methyl-dodecenoic acid,CC(C)CCCCCCCC=CC(=O)O,"InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15)/b11-9+",SNTXNGAQYNSTHI-PKNBQFBNSA-N,C13H24O2,212.1776,DTXSID3022875,DTXSID3022875,Compound_6591,Spectra_6591
6592,112867,CAS_RN: 112-86-7,Docosahexaenoic acid ethyl ester,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC,"InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-",ITNKVODZACVXDS-YNUSHXQLSA-N,C24H36O2,356.2715,DTXSID9025293,DTXSID9025293,Compound_6592,Spectra_6592
6593,25182745,CAS_RN: 25182-74-5,"all-cis-4,7,10,13,16-Docosapentaenoic acid",CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O,"InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-,19-18-",AVKOENOBFIYBSA-WMPRHZDHSA-N,C22H34O2,330.2559,DTXSID4051586,DTXSID4051586,Compound_6593,Spectra_6593
6594,506230,CAS_RN: 506-23-0,α-Eleostearic acid,CCCCC=CC=CC=CCCCCCCCC(=O)O,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-",CUXYLFPMQMFGPL-WPOADVJFSA-N,C18H30O2,278.2246,DTXSID7047065,DTXSID7047065,Compound_6594,Spectra_6594
6595,16833548,CAS_RN: 16833-54-8,Pinolenic acid,CCCCCC=CCC=CCCC=CCCCC(=O)O,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-",HXQHFNIKBKZGRP-URPRIDOGSA-N,C18H30O2,278.2246,DTXSID1044308,DTXSID1044308,Compound_6595,Spectra_6595
6596,73025022,CAS_RN: 73025-02-2,DAUDA,CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCCCC(=O)O,"InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)",CEPGVMDMVJGHFQ-UHFFFAOYSA-N,C23H34N2O4S,434.2239,DTXSID5059244,DTXSID5059244,Compound_6596,Spectra_6596
6597,541140,CAS_RN: 541-14-0,D-Carnitine,C[N+](C)(C)CC(CC(=O)O)O,"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1",PHIQHXFUZVPYII-LURJTMIESA-O,C7H15NO3,161.1052,DTXSID60166297,DTXSID60166297,Compound_6597,Spectra_6597
6598,56219068,CAS_RN: 56219-06-8,Myristoleic acid methyl ester,CCCCC=CCCCCCCCC(=O)OC,"InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h6-7H,3-5,8-14H2,1-2H3/b7-6-",RWIPSJUSVXDVPB-SREVYHEPSA-N,C15H28O2,240.2089,DTXSID2026997,DTXSID2026997,Compound_6598,Spectra_6598
6599,54857862,CAS_RN: 54857-86-2,TOFA,CCCCCCCCCCCCCCOC1=CC=C(O1)C(=O)O,"InChI=1S/C19H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-15-14-17(23-18)19(20)21/h14-15H,2-13,16H2,1H3,(H,20,21)",CZRCFAOMWRAFIC-UHFFFAOYSA-N,C19H32O4,324.2301,DTXSID5044447,DTXSID5044447,Compound_6599,Spectra_6599
6600,1191419,CAS_RN: 1191-41-9,Linolenic acid ethyl ester,CCC=CCC=CCC=CCCCCCCCC(=O)OCC,"InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-",JYYFMIOPGOFNPK-AGRJPVHOSA-N,C20H34O2,306.2559,DTXSID6047652,DTXSID6047652,Compound_6600,Spectra_6600
6601,1808260,CAS_RN: 1808-26-0,Arachidonic acid ethyl ester,CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC,"InChI=1S/C22H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3/b9-8-,12-11-,15-14-,18-17-",SNXPWYFWAZVIAU-GKFVBPDJSA-N,C22H36O2,332.2715,DTXSID2052607,DTXSID2052607,Compound_6601,Spectra_6601
6602,628977,CAS_RN: 628-97-7,Ethyl palmitate,CCCCCCCCCCCCCCCC(=O)OCC,"InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3",XIRNKXNNONJFQO-UHFFFAOYSA-N,C18H36O2,284.2715,DTXSID5047619,DTXSID5047619,Compound_6602,Spectra_6602
6603,4175477,CAS_RN: 4175-47-7,"9(Z),11(E),13(E)-Octadecatrienoic Acid methyl ester",CCCCC=CC=CC=CCCCCCCCC(=O)OC,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-11H,3-5,12-18H2,1-2H3/b7-6+,9-8+,11-10-",KOJYENXGDXRGDK-ZUGARUELSA-N,C19H32O2,292.2402,DTXSID5044314,DTXSID5044314,Compound_6603,Spectra_6603
6604,119290129,CAS_RN: 119290-12-9,10-Propoxydecanoic acid,CCCOCCCCCCCCCC(=O)O,"InChI=1S/C13H26O3/c1-2-11-16-12-9-7-5-3-4-6-8-10-13(14)15/h2-12H2,1H3,(H,14,15)",HSRAJJQTYQHRSA-UHFFFAOYSA-N,C13H26O3,230.1882,DTXSID7060598,DTXSID7060598,Compound_6604,Spectra_6604
6605,NULL,CAS_RN: NULL,Ethyl 2-amino-4-(5-methyl-2-pyridyl)thiophene-3-carboxylate,CCOC(=O)C1=C(SC=C1C2=NC=C(C=C2)C)N,"InChI=1S/C13H14N2O2S/c1-3-17-13(16)11-9(7-18-12(11)14)10-5-4-8(2)6-15-10/h4-7H,3,14H2,1-2H3",MWZRONMSADSEKO-UHFFFAOYSA-N,C13H14N2O2S,262.0776,DTXSID8021648,DTXSID8021648,Compound_6605,Spectra_6605
6606,38406574,CAS_RN: 38406-57-4,Pinolenic acid methyl ester,CCCCCC=CCC=CCCC=CCCCC(=O)OC,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,14-15H,3-6,9,12-13,16-18H2,1-2H3/b8-7-,11-10-,15-14-",UHRQLTPSFITDRF-BYKHLRFOSA-N,C19H32O2,292.2402,DTXSID0047082,DTXSID0047082,Compound_6606,Spectra_6606
6607,NULL,CAS_RN: NULL,"{4-[(2,3-Dichlorophenyl)sulfonyl]-1,4-diazepan-1-yl}(2-thienyl)methanone",C1CN(CCN(C1)S(=O)(=O)C2=C(C(=CC=C2)Cl)Cl)C(=O)C3=CC=CS3,"InChI=1S/C16H16Cl2N2O3S2/c17-12-4-1-6-14(15(12)18)25(22,23)20-8-3-7-19(9-10-20)16(21)13-5-2-11-24-13/h1-2,4-6,11H,3,7-10H2",YTCNRMMQGHJNON-UHFFFAOYSA-N,C16H16Cl2N2O3S2,417.9979,DTXSID4061549,DTXSID4061549,Compound_6607,Spectra_6607
6608,NULL,CAS_RN: NULL,"tert-butyl N-[2-(1,3-dioxo-2-azaspiro[4.4]non-2-yl)ethyl]carbamate",CC(C)(C)OC(=O)NCCN1C(=O)CC2(C1=O)CCCC2,"InChI=1S/C15H24N2O4/c1-14(2,3)21-13(20)16-8-9-17-11(18)10-15(12(17)19)6-4-5-7-15/h4-10H2,1-3H3,(H,16,20)",SHRSIJIUROGOAE-UHFFFAOYSA-N,C15H24N2O4,296.1736,DTXSID7022251,DTXSID7022251,Compound_6608,Spectra_6608
6609,NULL,CAS_RN: NULL,1-(4-Methoxyphenoxy)-3-[(2-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}ethyl)amino]propan-2-ol,COC1=CC=C(C=C1)OCC(CNCCNC2=NC=CC(=N2)C(F)(F)F)O,"InChI=1S/C17H21F3N4O3/c1-26-13-2-4-14(5-3-13)27-11-12(25)10-21-8-9-23-16-22-7-6-15(24-16)17(18,19)20/h2-7,12,21,25H,8-11H2,1H3,(H,22,23,24)",STAUVZDEXRLSKJ-UHFFFAOYSA-N,C17H21F3N4O3,386.1566,DTXSID0047080,DTXSID0047080,Compound_6609,Spectra_6609
6610,493015740,CAS_RN: 493015-74-0,Pinolenic acid ethyl ester,CCCCCC=CCC=CCCC=CCCCC(=O)OCC,"InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12,15-16H,3-7,10,13-14,17-19H2,1-2H3/b9-8-,12-11-,16-15-",VNRWOSFYACMRHX-UCVSHGSNSA-N,C20H34O2,306.2559,DTXSID9021635,DTXSID9021635,Compound_6610,Spectra_6610
6611,NULL,CAS_RN: NULL,"1-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-8-methyl-1,2,3,4-tetrahydroquinoline",CC1=CC=CC2=C1N(CCC2)C3=NC(=NC(=N3)OC)OC,"InChI=1S/C15H18N4O2/c1-10-6-4-7-11-8-5-9-19(12(10)11)13-16-14(20-2)18-15(17-13)21-3/h4,6-7H,5,8-9H2,1-3H3",JDIURBAAPMQTDE-UHFFFAOYSA-N,C15H18N4O2,286.1430,DTXSID20198074,DTXSID20198074,Compound_6611,Spectra_6611
6612,NULL,CAS_RN: NULL,"3-(3-Methoxypropyl)-2-thioxo-1,2,3,4-tetrahydroquinazolin-4-one",COCCCN1C(=O)C2=CC=CC=C2NC1=S,"InChI=1S/C12H14N2O2S/c1-16-8-4-7-14-11(15)9-5-2-3-6-10(9)13-12(14)17/h2-3,5-6H,4,7-8H2,1H3,(H,13,17)",KMPHWZNAXDTNMH-UHFFFAOYSA-N,C12H14N2O2S,250.0776,DTXSID0026838,DTXSID0026838,Compound_6612,Spectra_6612
6613,191282481,CAS_RN: 191282-48-1,(+/-)-C75,CCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O,"InChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11/h11-12H,2-9H2,1H3,(H,15,16)",VCWLZDVWHQVAJU-UHFFFAOYSA-N,C14H22O4,254.1518,DTXSID2044347,DTXSID2044347,Compound_6613,Spectra_6613
6614,NULL,CAS_RN: NULL,"N3-[2-(4,5-Dihydro-1H-imidazol-2-ylthio)ethyl]-2-phenoxynicotinamide",C1CN=C(N1)SCCNC(=O)C2=C(N=CC=C2)OC3=CC=CC=C3,"InChI=1S/C17H18N4O2S/c22-15(18-11-12-24-17-20-9-10-21-17)14-7-4-8-19-16(14)23-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,18,22)(H,20,21)",IRIWBMACVISDNT-UHFFFAOYSA-N,C17H18N4O2S,342.1150,DTXSID10310602,DTXSID10310602,Compound_6614,Spectra_6614
6615,NULL,CAS_RN: NULL,"4-(2,6-Dichlorophenoxy)-3-nitrobenzene-1-sulfonamide",c1cc(c(c(c1)Cl)Oc1ccc(cc1N(=O)=O)S(=O)(=O)N)Cl,"InChI=1S/C12H8Cl2N2O5S/c13-8-2-1-3-9(14)12(8)21-11-5-4-7(22(15,19)20)6-10(11)16(17)18/h1-6H,(H2,15,19,20)",LAYGBJBDXIHFEQ-UHFFFAOYSA-N,C12H8Cl2N2O5S,361.9531,DTXSID7059355,DTXSID7059355,Compound_6615,Spectra_6615
6616,NULL,CAS_RN: NULL,"Methyl 3,4,5-trimethoxy-2-[(2-thienylcarbonyl)amino]benzoate",COC1=C(C(=C(C(=C1)C(=O)OC)NC(=O)C2=CC=CS2)OC)OC,"InChI=1S/C16H17NO6S/c1-20-10-8-9(16(19)23-4)12(14(22-3)13(10)21-2)17-15(18)11-6-5-7-24-11/h5-8H,1-4H3,(H,17,18)",YQBBOBHVELPBAN-UHFFFAOYSA-N,C16H17NO6S,351.0777,DTXSID80883712,DTXSID80883712,Compound_6616,Spectra_6616
6617,NULL,CAS_RN: NULL,N2-(2-{[(2-Thienylmethyl)amino]carbonyl}phenyl)-5-nitro-2-furamide,c1ccc(c(c1)C(=NCc1cccs1)O)NC(=O)c1ccc(N(=O)=O)o1,"InChI=1S/C17H13N3O5S/c21-16(18-10-11-4-3-9-26-11)12-5-1-2-6-13(12)19-17(22)14-7-8-15(25-14)20(23)24/h1-9H,10H2,(H,18,21)(H,19,22)",VSEXHBGLDRHTAG-UHFFFAOYSA-N,C17H13N3O5S,371.0576,DTXSID8047058,DTXSID8047058,Compound_6617,Spectra_6617
6618,2277283,CAS_RN: 2277-28-3,1-Linoleoyl glycerol,CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O,"InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-",WECGLUPZRHILCT-HZJYTTRNSA-N,C21H38O4,354.2770,DTXSID5040964,DTXSID5040964,Compound_6618,Spectra_6618
6619,119959658,CAS_RN: 119959-65-8,N-Arachidonoyl taurine,CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCS(=O)(=O)O,"InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/b7-6-,10-9-,13-12-,16-15-",YUNYSWCRLRYOPO-DOFZRALJSA-N,C22H37NO4S,411.2443,DTXSID6025305,DTXSID6025305,Compound_6619,Spectra_6619
6620,NULL,CAS_RN: NULL,"1,1-Dimethyl-2-oxopropyl N-(2-thienylmethyl)carbamate",CC(=O)C(C)(C)OC(=O)NCC1=CC=CS1,"InChI=1S/C11H15NO3S/c1-8(13)11(2,3)15-10(14)12-7-9-5-4-6-16-9/h4-6H,7H2,1-3H3,(H,12,14)",ACCPETBMTXYDDD-UHFFFAOYSA-N,C11H15NO3S,241.0773,DTXSID5025152,DTXSID5025152,Compound_6620,Spectra_6620
6621,NULL,CAS_RN: NULL,3-Methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenyl-1H-pyrazole,Cc1cc(n(c2ccccc2)n1)Oc1ccc(cc1N(=O)=O)C(F)(F)F,"InChI=1S/C17H12F3N3O3/c1-11-9-16(22(21-11)13-5-3-2-4-6-13)26-15-8-7-12(17(18,19)20)10-14(15)23(24)25/h2-10H,1H3",VFJYPDIMWVTPCZ-UHFFFAOYSA-N,C17H12F3N3O3,363.0831,DTXSID2038732,DTXSID2038732,Compound_6621,Spectra_6621
6622,NULL,CAS_RN: NULL,"N1-(2,4-Dimethoxyphenyl)-2-cyano-3-(dimethylamino)acrylamide",CN(C)C=C(C#N)C(=O)NC1=C(C=C(C=C1)OC)OC,"InChI=1S/C14H17N3O3/c1-17(2)9-10(8-15)14(18)16-12-6-5-11(19-3)7-13(12)20-4/h5-7,9H,1-4H3,(H,16,18)/b10-9+",ZUWXXISCYRTZSJ-MDZDMXLPSA-N,C14H17N3O3,275.1270,DTXSID7021863,DTXSID7021863,Compound_6622,Spectra_6622
6623,NULL,CAS_RN: NULL,"1-(2-Chloro-6-fluorobenzyl)-1,2,3,4-tetrahydro-2λ6,1-benzothiazine-2,2,4-trione",C1C(=O)C2=CC=CC=C2N(S1(=O)=O)CC3=C(C=CC=C3Cl)F,"InChI=1S/C15H11ClFNO3S/c16-12-5-3-6-13(17)11(12)8-18-14-7-2-1-4-10(14)15(19)9-22(18,20)21/h1-7H,8-9H2",ROWWJUWSFXRVOR-UHFFFAOYSA-N,C15H11ClFNO3S,339.0132,DTXSID5030955,DTXSID5030955,Compound_6623,Spectra_6623
6624,86227476,CAS_RN: 86227-47-6,Eicosapentaenoic acid ethyl ester,CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC,"InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-",SSQPWTVBQMWLSZ-AAQCHOMXSA-N,C22H34O2,330.2559,DTXSID8040694,DTXSID8040694,Compound_6624,Spectra_6624
6625,NULL,CAS_RN: NULL,3-[(Hexanoyloxy)ethanimidoyl]-1H-pyrrole,CCCCCC(=O)O/N=C(\C)/c1cc[nH]c1,"InChI=1S/C12H18N2O2/c1-3-4-5-6-12(15)16-14-10(2)11-7-8-13-9-11/h7-9,13H,3-6H2,1-2H3/b14-10+",HTPXPMBGHZEXKU-GXDHUFHOSA-N,C12H18N2O2,222.1368,DTXSID20881217,DTXSID20881217,Compound_6625,Spectra_6625
6626,885101893,CAS_RN: 885101-89-3,GW 9508,C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O,"InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)",DGENZVKCTGIDRZ-UHFFFAOYSA-N,C22H21NO3,347.1521,DTXSID5043762,DTXSID5043762,Compound_6626,Spectra_6626
6627,NULL,CAS_RN: NULL,"2-(4,5-Dihydro-1,3-thiazol-2-ylthio)-5-nitropyridine",c1cc(ncc1N(=O)=O)SC1=NCCS1,"InChI=1S/C8H7N3O2S2/c12-11(13)6-1-2-7(10-5-6)15-8-9-3-4-14-8/h1-2,5H,3-4H2",XXGWDTKTHLADOK-UHFFFAOYSA-N,C8H7N3O2S2,240.9980,-,-,Compound_6627,Spectra_6627
6628,89010,CAS_RN: 89-01-0,"Pyrazine-2,3-dicarboxylic acid",C1=CN=C(C(=N1)C(=O)O)C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",ZUCRGHABDDWQPY-UHFFFAOYSA-N,C6H4N2O4,168.0171,-,-,Compound_6628,Spectra_6628
6629,NULL,CAS_RN: NULL,"N1-[5-(Methylthio)-4-phenyl-3H-1,2-dithiol-3-yliden]-4-(trifluoromethoxy)aniline",CSc1c(/c(=N/c2ccc(cc2)OC(F)(F)F)/ss1)c3ccccc3,"InChI=1S/C17H12F3NOS3/c1-23-16-14(11-5-3-2-4-6-11)15(24-25-16)21-12-7-9-13(10-8-12)22-17(18,19)20/h2-10H,1H3/b21-15-",DLERZRXEPMZZFJ-QNGOZBTKSA-N,C17H12F3NOS3,399.0033,DTXSID4047044,DTXSID4047044,Compound_6629,Spectra_6629
6630,NULL,CAS_RN: NULL,"Ethyl 2-(methoxyimino)-2-(2-{[(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)carbonyl]amino}-1,3-thiazol-4-yl)acetate",CCOC(=O)C(=NOC)C1=CSC(=N1)NC(=O)C2=NN(N=C2C)C3=CC=CC=C3,"InChI=1S/C18H18N6O4S/c1-4-28-17(26)15(23-27-3)13-10-29-18(19-13)20-16(25)14-11(2)21-24(22-14)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,19,20,25)/b23-15-",LOKAEHXQLZIFAD-HAHDFKILSA-N,C18H18N6O4S,414.1110,-,-,Compound_6630,Spectra_6630
6631,17735954,CAS_RN: 17735-95-4,14(Z)-Eicosenoic acid,CCCCCC=CCCCCCCCCCCCCC(=O)O,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7H,2-5,8-19H2,1H3,(H,21,22)/b7-6-",RMUJWENALAQPCS-SREVYHEPSA-N,C20H38O2,310.2872,-,-,Compound_6631,Spectra_6631
6632,NULL,CAS_RN: NULL,"4-[(Dimethylamino)methylidene]-2-[2-(4-methoxyphenoxy)-5-nitrophenyl]-4,5-dihydro-1,3-oxazol-5-one",CN(C)/C=C\1/C(=O)OC(=N1)c1cc(ccc1Oc1ccc(cc1)OC)N(=O)=O,"InChI=1S/C19H17N3O6/c1-21(2)11-16-19(23)28-18(20-16)15-10-12(22(24)25)4-9-17(15)27-14-7-5-13(26-3)6-8-14/h4-11H,1-3H3/b16-11-",YTEVNYSQVFBPFH-WJDWOHSUSA-N,C19H17N3O6,383.1117,-,-,Compound_6632,Spectra_6632
6633,NULL,CAS_RN: NULL,2-[(4-Chlorophenyl)sulfonyl]-6-methoxy-3-nitropyridine,COc1ccc(c(n1)S(=O)(=O)c1ccc(cc1)Cl)N(=O)=O,"InChI=1S/C12H9ClN2O5S/c1-20-11-7-6-10(15(16)17)12(14-11)21(18,19)9-4-2-8(13)3-5-9/h2-7H,1H3",PRKWNRUVAZZHPH-UHFFFAOYSA-N,C12H9ClN2O5S,327.9921,-,-,Compound_6633,Spectra_6633
6634,141242,CAS_RN: 141-24-2,Ricinoleic acid methyl ester,CCCCCCC(CC=CCCCCCCCC(=O)OC)O,"InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10-",XKGDWZQXVZSXAO-RAXLEYEMSA-N,C19H36O3,312.2664,-,-,Compound_6634,Spectra_6634
6635,NULL,CAS_RN: NULL,"1,1'-(2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-diyl)diethanone",CC1=C(C(=O)C)C(c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)C,"InChI=1S/C17H18N2O4/c1-9-15(11(3)20)17(16(12(4)21)10(2)18-9)13-6-5-7-14(8-13)19(22)23/h5-8,17-18H,1-4H3",BNFZVEKTXGCTQQ-UHFFFAOYSA-N,C17H18N2O4,314.1267,DTXSID90223302,DTXSID90223302,Compound_6635,Spectra_6635
6636,38026469,CAS_RN: 38026-46-9,Ethyl 4-hydroxy-2-mercaptopyrimidine-5-carboxylate,CCOC(=O)C1=CNC(=S)NC1=O,"InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)",FQFSHLBWRUOCPX-UHFFFAOYSA-N,C7H8N2O3S,200.0256,-,-,Compound_6636,Spectra_6636
6637,3554936,CAS_RN: 3554-93-6,"N1-[2-(Benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide",CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)O,"InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)",SKOZFDIGKDPQBO-UHFFFAOYSA-N,C15H21NO6,311.1369,-,-,Compound_6637,Spectra_6637
6638,263399355,CAS_RN: 263399-35-5,(+/-)12(13)-DiHOME,CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O,"InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-",CQSLTKIXAJTQGA-FLIBITNWSA-N,C18H34O4,314.2457,DTXSID60203338,DTXSID60203338,Compound_6638,Spectra_6638
6639,NULL,CAS_RN: NULL,"5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one",COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m1/s1",AIONOLUJZLIMTK-CQSZACIVSA-N,C16H14O6,302.0790,-,-,Compound_6639,Spectra_6639
6640,NULL,CAS_RN: NULL,"2-Aminooctadec-4-yne-1,3-diol",CCCCCCCCCCCCCC#CC(C(CO)N)O,"InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-13,16,19H2,1H3",YJXGFSAKPYAXAY-UHFFFAOYSA-N,C18H35NO2,297.2668,-,-,Compound_6640,Spectra_6640
6641,7515802,CAS_RN: 7515-80-2,N-tert-Butylisopropylamine,CC(C)NC(C)(C)C,"InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3",ZWXQPERWRDHCMZ-UHFFFAOYSA-N,C7H17N,115.1361,DTXSID2047511,DTXSID2047511,Compound_6641,Spectra_6641
6642,39099235,CAS_RN: 39099-23-5,Butylisopropylamine,CCCCNC(C)C,"InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3",OKRJGUKZYSEUOY-UHFFFAOYSA-N,C7H17N,115.1361,-,-,Compound_6642,Spectra_6642
6643,58902,CAS_RN: 58-90-2,"2,3,4,6-Tetrachlorophenol",C1=C(C(=C(C(=C1Cl)Cl)Cl)O)Cl,"InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H",VGVRPFIJEJYOFN-UHFFFAOYSA-N,C6H2Cl4O,229.8860,-,-,Compound_6643,Spectra_6643
6644,NULL,CAS_RN: NULL,Alachlor ESA,CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CS(=O)(=O)O,"InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)",UTCJUUGCHWHUNI-UHFFFAOYSA-N,C14H21NO5S,315.1140,-,-,Compound_6644,Spectra_6644
6645,171262172,CAS_RN: 171262-17-2,Alachlor OXA,CCC1=C(C(=CC=C1)CC)N(COC)C(=O)C(=O)O,"InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)",MHCYOELBTPOBIU-UHFFFAOYSA-N,C14H19NO4,265.1314,-,-,Compound_6645,Spectra_6645
6646,136949581,CAS_RN: 136949-58-1,Iobitridol,CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)NC(=O)C(CO)CO)I)C(=O)N(C)CC(CO)O)I,"InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)",YLPBXIKWXNRACS-UHFFFAOYSA-N,C20H28I3N3O9,834.8960,-,-,Compound_6646,Spectra_6646
6647,NULL,CAS_RN: NULL,Acetochlor ESA,CCC1=CC=CC(=C1N(COCC)C(=O)CS(=O)(=O)O)C,"InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)",HXAIQOCRALNGKB-UHFFFAOYSA-N,C14H21NO5S,315.1140,-,-,Compound_6647,Spectra_6647
6648,NULL,CAS_RN: NULL,Acetochlor OXA,CCc1cccc(c1N(COCC)C(=O)C(=O)O)C,"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)",OTKTUNJJKYTOFF-UHFFFAOYSA-N,C14H19NO4,265.1314,-,-,Compound_6648,Spectra_6648
6649,NULL,CAS_RN: NULL,"2',3'-Di-O-Acetyl-5'-deoxy-5-fluorocytidine",C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c(nc2=O)N)F)OC(=O)C)OC(=O)C,"InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1",NWJBWNIUGNXJGO-RPULLILYSA-N,C13H16FN3O6,329.1023,-,-,Compound_6649,Spectra_6649
6650,NULL,CAS_RN: NULL,1-(5-Bicyclo[2.2.1]hept-2-enyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea,CN(C)C1=CC=C(C=C1)C(=O)NNC(=S)NC2CC3CC2C=C3,"InChI=1S/C17H22N4OS/c1-21(2)14-7-5-12(6-8-14)16(22)19-20-17(23)18-15-10-11-3-4-13(15)9-11/h3-8,11,13,15H,9-10H2,1-2H3,(H,19,22)(H2,18,20,23)",JCSUDAFIFUQERG-UHFFFAOYSA-N,C17H22N4OS,330.1514,-,-,Compound_6650,Spectra_6650
6651,57677-95-9,CAS_RN: 57677-95-9,"bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate",C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)",ZDYYWMSLMLTXDM-UHFFFAOYSA-N,C16H9F26O4P,789.9823,DTXSID50561590,DTXSID50561590,Compound_6651,Spectra_6651
6652,678-41-1,CAS_RN: 678-41-1,"bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) hydrogen phosphate",C(COP(=O)(O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)",AFWOYEYXUDHGHF-UHFFFAOYSA-N,C20H9F34O4P,989.9696,DTXSID90218051,DTXSID90218051,Compound_6652,Spectra_6652
6653,NULL,CAS_RN: NULL,"2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid",C=CCN1C(=O)C(=C2C3=CC=CC=C3N(C2=O)CC(=O)O)SC1=S,"InChI=1S/C16H12N2O4S2/c1-2-7-17-15(22)13(24-16(17)23)12-9-5-3-4-6-10(9)18(14(12)21)8-11(19)20/h2-6H,1,7-8H2,(H,19,20)",KNQFCMFXHVVARR-UHFFFAOYSA-N,C16H12N2O4S2,360.0238,-,-,Compound_6653,Spectra_6653
6654,57678-03-2,CAS_RN: 57678-03-2,Perfluorodecyl phosphate,C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)",MIABSAQIFYEDJP-UHFFFAOYSA-N,C10H6F17O4P,543.9732,DTXSID60874027,DTXSID60874027,Compound_6654,Spectra_6654
6655,36791-04-5,CAS_RN: 36791-04-5,Ribavirin,C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,"InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1",IWUCXVSUMQZMFG-AFCXAGJDSA-N,C8H12N4O5,244.0808,DTXSID8023557,DTXSID8023557,Compound_6655,Spectra_6655
6656,NULL,CAS_RN: NULL,1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea,COCCCNC(=S)NNC(=S)NC1=CC(=CC=C1)Cl,"InChI=1S/C12H17ClN4OS2/c1-18-7-3-6-14-11(19)16-17-12(20)15-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H2,14,16,19)(H2,15,17,20)",HJIRQKVLQQRQDC-UHFFFAOYSA-N,C12H17ClN4OS2,332.0532,-,-,Compound_6656,Spectra_6656
6657,NULL,CAS_RN: NULL,"N-(4-Chlorophenyl)-2-{2-[(3-methoxypropyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetamide",COCCCNC1=NC(=O)C(S1)CC(=O)NC2=CC=C(C=C2)Cl,"InChI=1S/C15H18ClN3O3S/c1-22-8-2-7-17-15-19-14(21)12(23-15)9-13(20)18-11-5-3-10(16)4-6-11/h3-6,12H,2,7-9H2,1H3,(H,18,20)(H,17,19,21)",COCXQCWKGVMLMS-UHFFFAOYSA-N,C15H18ClN3O3S,355.0757,-,-,Compound_6657,Spectra_6657
6658,2733-86-0,CAS_RN: 2733-86-0,cis-12-Octadecenoic acid methyl ester,CCCCC/C=C\CCCCCCCCCCC(=O)OC,"InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8H,3-6,9-18H2,1-2H3/b8-7-",LMWAESDDOGRMOK-FPLPWBNLSA-N,C19H36O2,296.2715,DTXSID70514104,DTXSID70514104,Compound_6658,Spectra_6658
6659,NULL,CAS_RN: NULL,"2,4-Dichloro-N-[3-(dimethylamino)propyl]-N'-hydroxybenzenecarboximidamide",CN(C)CCCN=C(C1=C(C=C(C=C1)Cl)Cl)NO,"InChI=1S/C12H17Cl2N3O/c1-17(2)7-3-6-15-12(16-18)10-5-4-9(13)8-11(10)14/h4-5,8,18H,3,6-7H2,1-2H3,(H,15,16)",QEAFGQCAOGSQOC-UHFFFAOYSA-N,C12H17Cl2N3O,289.0749,-,-,Compound_6659,Spectra_6659
6660,NULL,CAS_RN: NULL,N-(3-Imidazol-1-ylpropyl)-3-nitropyridin-2-amine,C1=CC(=C(N=C1)NCCCN2C=CN=C2)[N+](=O)[O-],"InChI=1S/C11H13N5O2/c17-16(18)10-3-1-4-13-11(10)14-5-2-7-15-8-6-12-9-15/h1,3-4,6,8-9H,2,5,7H2,(H,13,14)",XWNJUVYCJYPQOE-UHFFFAOYSA-N,C11H13N5O2,247.1069,-,-,Compound_6660,Spectra_6660
6661,NULL,CAS_RN: NULL,2-oxopropyl thiomorpholine-4-carbodithioate,CC(=O)CSC(=S)N1CCSCC1,"InChI=1S/C8H13NOS3/c1-7(10)6-13-8(11)9-2-4-12-5-3-9/h2-6H2,1H3",QZFUKJCKXQTUOF-UHFFFAOYSA-N,C8H13NOS3,235.0159,-,-,Compound_6661,Spectra_6661
6662,NULL,CAS_RN: NULL,"N'-(3-Chloro-2-cyanophenyl)-4-fluoro-N',3,5-trimethylbenzenesulfonohydrazide",CC1=CC(=CC(=C1F)C)S(=O)(=O)NN(C)C2=C(C(=CC=C2)Cl)C#N,"InChI=1S/C16H15ClFN3O2S/c1-10-7-12(8-11(2)16(10)18)24(22,23)20-21(3)15-6-4-5-14(17)13(15)9-19/h4-8,20H,1-3H3",VSLVCIOVHZTIKH-UHFFFAOYSA-N,C16H15ClFN3O2S,367.0558,-,-,Compound_6662,Spectra_6662
6663,NULL,CAS_RN: NULL,"N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N-hydroxymethanimidamide",CC1=C(SC(=N1)C)C2=NC(=NC=C2)N=CNO,"InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)",OVKZTPFHUYGZBI-UHFFFAOYSA-N,C10H11N5OS,249.0684,-,-,Compound_6663,Spectra_6663
6664,NULL,CAS_RN: NULL,"2,5-Dichloro-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-3-sulfonamide",CC1=C(C(=NN1C)C)NS(=O)(=O)C2=C(SC(=C2)Cl)Cl,"InChI=1S/C10H11Cl2N3O2S2/c1-5-9(6(2)15(3)13-5)14-19(16,17)7-4-8(11)18-10(7)12/h4,14H,1-3H3",AFRUZPOIXKTEJR-UHFFFAOYSA-N,C10H11Cl2N3O2S2,338.9670,-,-,Compound_6664,Spectra_6664
6665,NULL,CAS_RN: NULL,"(9Z,12Z)-N-[5-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)pentyl]-9,12-octadecadienamide",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2,"InChI=1S/C33H58N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-30(38)34-25-20-16-21-26-35-31(39)24-19-18-22-29-32-28(27-41-29)36-33(40)37-32/h6-7,9-10,28-29,32H,2-5,8,11-27H2,1H3,(H,34,38)(H,35,39)(H2,36,37,40)/b7-6-,10-9-/t28-,29-,32-/m0/s1",TXYWCIYPXRNWJU-MJDXKYDGSA-N,C33H58N4O3S,590.4230,-,-,Compound_6665,Spectra_6665
6666,NULL,CAS_RN: NULL,"2-(tert-butyl)-7,8-dihydroimidazo[1,2-a]pyrazolo[1,5-c][1,3,5]triazine",CC(C)(C)C1=NN2C(=C1)N=CN3C2=NCC3,"InChI=1S/C11H15N5/c1-11(2,3)8-6-9-13-7-15-5-4-12-10(15)16(9)14-8/h6-7H,4-5H2,1-3H3",XZGNIAAHDHCUOR-UHFFFAOYSA-N,C11H15N5,217.1327,-,-,Compound_6666,Spectra_6666
6667,5429-85-6,CAS_RN: 5429-85-6,Oleanilide,CCCCCCCC/C=C\CCCCCCCC(=O)NC1=CC=CC=C1,"InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)/b10-9-",YPUOCYKJOLQYQS-KTKRTIGZSA-N,C24H39NO,357.3032,-,-,Compound_6667,Spectra_6667
6668,NULL,CAS_RN: NULL,"N-(2,4-Dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide",C1CC(N(C1)C(=S)NC2=C(C=C(C=C2)Cl)Cl)C3=CC=CS3,"InChI=1S/C15H14Cl2N2S2/c16-10-5-6-12(11(17)9-10)18-15(20)19-7-1-3-13(19)14-4-2-8-21-14/h2,4-6,8-9,13H,1,3,7H2,(H,18,20)",MSQNZKKREVVRFP-UHFFFAOYSA-N,C15H14Cl2N2S2,355.9975,-,-,Compound_6668,Spectra_6668
6669,NULL,CAS_RN: NULL,N-[[1-Amino-2-(4-chlorophenyl)sulfanylethylidene]amino]-1-methylpyrrole-2-carboxamide,CN1C=CC=C1C(=O)N/N=C(/CSC2=CC=C(C=C2)Cl)\N,"InChI=1S/C14H15ClN4OS/c1-19-8-2-3-12(19)14(20)18-17-13(16)9-21-11-6-4-10(15)5-7-11/h2-8H,9H2,1H3,(H2,16,17)(H,18,20)",SCNVAUONBAKLAH-UHFFFAOYSA-N,C14H15ClN4OS,322.0655,-,-,Compound_6669,Spectra_6669
6670,NULL,CAS_RN: NULL,(E)-N-[(2-Chloro-6-fluorophenyl)methoxy]-2-cyano-3-(dimethylamino)prop-2-enamide,CN(C)/C=C(\C#N)/C(=O)NOCC1=C(C=CC=C1Cl)F,"InChI=1S/C13H13ClFN3O2/c1-18(2)7-9(6-16)13(19)17-20-8-10-11(14)4-3-5-12(10)15/h3-5,7H,8H2,1-2H3,(H,17,19)/b9-7+",FAZHERWXRFEFDQ-VQHVLOKHSA-N,C13H13ClFN3O2,297.0680,-,-,Compound_6670,Spectra_6670
6671,NULL,CAS_RN: NULL,"N-(Pyridin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide",C1=CC=NC(=C1)CNS(=O)(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,"InChI=1S/C16H14F6N2O4S/c17-15(18,19)9-27-12-4-5-13(28-10-16(20,21)22)14(7-12)29(25,26)24-8-11-3-1-2-6-23-11/h1-7,24H,8-10H2",USDLJGJXDJXNHC-UHFFFAOYSA-N,C16H14F6N2O4S,444.0578,-,-,Compound_6671,Spectra_6671
6672,NULL,CAS_RN: NULL,"N-(2,2-Dimethoxyethyl)-N'-[3-(trifluoromethyl)phenyl]oxamide",COC(CNC(=O)C(=O)NC1=CC=CC(=C1)C(F)(F)F)OC,"InChI=1S/C13H15F3N2O4/c1-21-10(22-2)7-17-11(19)12(20)18-9-5-3-4-8(6-9)13(14,15)16/h3-6,10H,7H2,1-2H3,(H,17,19)(H,18,20)",LYMRAMBOFCCBCN-UHFFFAOYSA-N,C13H15F3N2O4,320.0984,-,-,Compound_6672,Spectra_6672
6673,NULL,CAS_RN: NULL,"N-[4-(1,3-Oxazol-5-yl)phenyl]cyclopropanecarboxamide",C1CC1C(=O)NC2=CC=C(C=C2)C3=CN=CO3,"InChI=1S/C13H12N2O2/c16-13(10-1-2-10)15-11-5-3-9(4-6-11)12-7-14-8-17-12/h3-8,10H,1-2H2,(H,15,16)",PEBNNWSFGOLCJY-UHFFFAOYSA-N,C13H12N2O2,228.0899,-,-,Compound_6673,Spectra_6673
6674,NULL,CAS_RN: NULL,"(9Z)-N-[5-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)pentyl]-9-octadecenamide",CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2,"InChI=1S/C33H60N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-30(38)34-25-20-16-21-26-35-31(39)24-19-18-22-29-32-28(27-41-29)36-33(40)37-32/h9-10,28-29,32H,2-8,11-27H2,1H3,(H,34,38)(H,35,39)(H2,36,37,40)/b10-9-/t28-,29-,32-/m0/s1",BXXNXBAVXQJVER-IJPAJFNPSA-N,C33H60N4O3S,592.4386,-,-,Compound_6674,Spectra_6674
6675,2566-90-7,CAS_RN: 2566-90-7,Docosahexaenoic acid methyl ester,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC,"InChI=1S/C23H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-22H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-",VCDLWFYODNTQOT-JDPCYWKWSA-N,C23H34O2,342.2559,-,-,Compound_6675,Spectra_6675
6676,18281-07-7,CAS_RN: 18281-07-7,ethyl tricosanoate,CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC,"InChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-4-2/h3-24H2,1-2H3",URGDXLFVAIKCMI-UHFFFAOYSA-N,C25H50O2,382.3811,DTXSID10171336,DTXSID10171336,Compound_6676,Spectra_6676
6677,86879-39-2,CAS_RN: 86879-39-2,3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid,CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C,"InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)",WMCQWXZMVIETAO-UHFFFAOYSA-N,C12H16O5,240.0998,DTXSID90235940,DTXSID90235940,Compound_6677,Spectra_6677
6678,55986-43-1,CAS_RN: 55986-43-1,Cetaben,CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)O,"InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24-22-18-16-21(17-19-22)23(25)26/h16-19,24H,2-15,20H2,1H3,(H,25,26)",QXWKHSSBFQDQPR-UHFFFAOYSA-N,C23H39NO2,361.2981,DTXSID70204558,DTXSID70204558,Compound_6678,Spectra_6678
6679,774603-04-2,CAS_RN: 774603-04-2,10-Nitrolinoleic acid,CCCCC/C=C\C/C(=C\CCCCCCCC(=O)O)/[N+](=O)[O-],"InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/b11-8-,17-15+",LELVHAQTWXTCLY-XYWKCAQWSA-N,C18H31NO4,325.2253,-,-,Compound_6679,Spectra_6679
6680,2416-19-5,CAS_RN: 2416-19-5,(Z)-7-Hexadecenoic acid,CCCCCCCC/C=C\CCCCCC(=O)O,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9-",PJHOFUXBXJNUAC-KTKRTIGZSA-N,C16H30O2,254.2246,DTXSID00920496,DTXSID00920496,Compound_6680,Spectra_6680
6681,5198-05-0,CAS_RN: 5198-05-0,4-(3-methylbutoxy)aniline,CC(C)CCOC1=CC=C(C=C1)N,"InChI=1S/C11H17NO/c1-9(2)7-8-13-11-5-3-10(12)4-6-11/h3-6,9H,7-8,12H2,1-2H3",LXWFHMREWLOKLM-UHFFFAOYSA-N,C11H17NO,179.1310,DTXSID20199940,DTXSID20199940,Compound_6681,Spectra_6681
6682,NULL,CAS_RN: NULL,"3-[(2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-imine",CC1=NN(C(=N)S1)CC2=CC=CC=C2Cl,"InChI=1S/C10H10ClN3S/c1-7-13-14(10(12)15-7)6-8-4-2-3-5-9(8)11/h2-5,12H,6H2,1H3",SKWFIXCKTLECQV-UHFFFAOYSA-N,C10H10ClN3S,239.0284,-,-,Compound_6682,Spectra_6682
6683,NULL,CAS_RN: NULL,"6-(3-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine",CC1CCCN(C1)C2=NN3C=NN=C3C=C2,"InChI=1S/C11H15N5/c1-9-3-2-6-15(7-9)11-5-4-10-13-12-8-16(10)14-11/h4-5,8-9H,2-3,6-7H2,1H3",FVKKJGJZNUEFAD-UHFFFAOYSA-N,C11H15N5,217.1327,-,-,Compound_6683,Spectra_6683
6684,119083-00-0,CAS_RN: 119083-00-0,1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid,CN1C=C(C(=N1)C(F)(F)F)C(=O)O,"InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)",FZNKJQNEJGXCJH-UHFFFAOYSA-N,C6H5F3N2O2,194.0303,DTXSID20379644,DTXSID20379644,Compound_6684,Spectra_6684
6685,112-39-0,CAS_RN: 112-39-0,Methyl palmitate,CCCCCCCCCCCCCCCC(=O)OC,"InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3",FLIACVVOZYBSBS-UHFFFAOYSA-N,C17H34O2,270.2559,DTXSID4029149,DTXSID4029149,Compound_6685,Spectra_6685
6686,NULL,CAS_RN: NULL,N-(4-Chlorophenyl)-1-methyl-5-propylpyrazole-4-carboxamide,CCCC1=C(C=NN1C)C(=O)NC2=CC=C(C=C2)Cl,"InChI=1S/C14H16ClN3O/c1-3-4-13-12(9-16-18(13)2)14(19)17-11-7-5-10(15)6-8-11/h5-9H,3-4H2,1-2H3,(H,17,19)",OLVMWPSLEPWWCC-UHFFFAOYSA-N,C14H16ClN3O,277.0982,-,-,Compound_6686,Spectra_6686
6687,NULL,CAS_RN: NULL,3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]chromen-4-one,C1CN(CCN1C2=COC3=CC=CC=C3C2=O)S(=O)(=O)C4=CC=C(C=C4)F,"InChI=1S/C19H17FN2O4S/c20-14-5-7-15(8-6-14)27(24,25)22-11-9-21(10-12-22)17-13-26-18-4-2-1-3-16(18)19(17)23/h1-8,13H,9-12H2",CDWVOXSWSBGHMO-UHFFFAOYSA-N,C19H17FN2O4S,388.0893,-,-,Compound_6687,Spectra_6687
6688,67675-13-2,CAS_RN: 67675-13-2,omega-9 Hpaa,CCCCC/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)OO,"InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+",ZIOZYRSDNLNNNJ-VXBMJZGYSA-N,C20H32O4,336.2301,-,-,Compound_6688,Spectra_6688
6689,5530-76-7,CAS_RN: 5530-76-7,4-(Diphenylmethyl)piperazinyl 2-thienyl ketone,C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=CC=CS4,"InChI=1S/C22H22N2OS/c25-22(20-12-7-17-26-20)24-15-13-23(14-16-24)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,17,21H,13-16H2",LXQAURWRRYXFJT-UHFFFAOYSA-N,C22H22N2OS,362.1453,DTXSID60360773,DTXSID60360773,Compound_6689,Spectra_6689
6690,NULL,CAS_RN: NULL,N-[(4-Methoxyphenyl)methyl]-4-methyl-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide,CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(C=C2)OC)CC3=CC=CN3C,"InChI=1S/C21H24N2O3S/c1-17-6-12-21(13-7-17)27(24,25)23(16-19-5-4-14-22(19)2)15-18-8-10-20(26-3)11-9-18/h4-14H,15-16H2,1-3H3",DVFOCCQHCXEVST-UHFFFAOYSA-N,C21H24N2O3S,384.1508,-,-,Compound_6690,Spectra_6690
6691,479413-68-8,CAS_RN: 479413-68-8,12-[(Cyclohexylcarbamoyl)amino]dodecanoic acid,C1CCC(CC1)NC(=O)NCCCCCCCCCCCC(=O)O,"InChI=1S/C19H36N2O3/c22-18(23)15-11-6-4-2-1-3-5-7-12-16-20-19(24)21-17-13-9-8-10-14-17/h17H,1-16H2,(H,22,23)(H2,20,21,24)",HPTJABJPZMULFH-UHFFFAOYSA-N,C19H36N2O3,340.2726,DTXSID60629291,DTXSID60629291,Compound_6691,Spectra_6691
6692,NULL,CAS_RN: NULL,N-(4-Acetylphenyl)-2-(4-{[(4-acetylphenyl)carbamoyl]methyl}piperazin-1-yl)acetamide,CC(=O)C1=CC=C(C=C1)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC=C(C=C3)C(=O)C,"InChI=1S/C24H28N4O4/c1-17(29)19-3-7-21(8-4-19)25-23(31)15-27-11-13-28(14-12-27)16-24(32)26-22-9-5-20(6-10-22)18(2)30/h3-10H,11-16H2,1-2H3,(H,25,31)(H,26,32)",CQYKJXCEADKTDS-UHFFFAOYSA-N,C24H28N4O4,436.2111,-,-,Compound_6692,Spectra_6692
6693,NULL,CAS_RN: NULL,5-(4-Chlorophenyl)-N-(pyridin-3-ylmethyl)-2-(trifluoromethyl)furan-3-carboxamide,C1=CC(=CN=C1)CNC(=O)C2=C(OC(=C2)C3=CC=C(C=C3)Cl)C(F)(F)F,"InChI=1S/C18H12ClF3N2O2/c19-13-5-3-12(4-6-13)15-8-14(16(26-15)18(20,21)22)17(25)24-10-11-2-1-7-23-9-11/h1-9H,10H2,(H,24,25)",UIXFEIWGHZATAO-UHFFFAOYSA-N,C18H12ClF3N2O2,380.0539,-,-,Compound_6693,Spectra_6693
6694,NULL,CAS_RN: NULL,"N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide",COC1=C(C=C(C=C1)CCNC(=O)C2=CC3=CC=CC=C3S2)OC,"InChI=1S/C19H19NO3S/c1-22-15-8-7-13(11-16(15)23-2)9-10-20-19(21)18-12-14-5-3-4-6-17(14)24-18/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)",XQLJHKLLLLQZDV-UHFFFAOYSA-N,C19H19NO3S,341.1086,-,-,Compound_6694,Spectra_6694
6695,NULL,CAS_RN: NULL,"N-(2-Chloro-4-{[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfamoyl}phenyl)acetamide",CC1=NC(=CS1)C2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)NC(=O)C)Cl,"InChI=1S/C18H16ClN3O3S2/c1-11(23)20-17-8-7-15(9-16(17)19)27(24,25)22-14-5-3-13(4-6-14)18-10-26-12(2)21-18/h3-10,22H,1-2H3,(H,20,23)",MBZCYLUUFWMXEN-UHFFFAOYSA-N,C18H16ClN3O3S2,421.0322,-,-,Compound_6695,Spectra_6695
6696,NULL,CAS_RN: NULL,"2,5-Dichloro-N-(3,5-dimethylpyrazin-2-yl)thiophene-3-carboxamide",CC1=CN=C(C(=N1)C)NC(=O)C2=C(SC(=C2)Cl)Cl,"InChI=1S/C11H9Cl2N3OS/c1-5-4-14-10(6(2)15-5)16-11(17)7-3-8(12)18-9(7)13/h3-4H,1-2H3,(H,14,16,17)",PNMHQRYFOXSAMF-UHFFFAOYSA-N,C11H9Cl2N3OS,300.9843,-,-,Compound_6696,Spectra_6696
6697,NULL,CAS_RN: NULL,"methyl 2-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate",COC(=O)C1=CN=C(N=C1C(F)(F)F)N2CCCN(CC2)C(=O)NC3CCCCC3,"InChI=1S/C19H26F3N5O3/c1-30-16(28)14-12-23-17(25-15(14)19(20,21)22)26-8-5-9-27(11-10-26)18(29)24-13-6-3-2-4-7-13/h12-13H,2-11H2,1H3,(H,24,29)",MBENDHPKIWLGEM-UHFFFAOYSA-N,C19H26F3N5O3,429.1988,-,-,Compound_6697,Spectra_6697
6698,NULL,CAS_RN: NULL,"methyl 5-[[(3,5-dichloropyridin-4-yl)amino]sulfamoyl]-1-methylpyrrole-2-carboxylate",CN1C(=CC=C1S(=O)(=O)NNC2=C(C=NC=C2Cl)Cl)C(=O)OC,"InChI=1S/C12H12Cl2N4O4S/c1-18-9(12(19)22-2)3-4-10(18)23(20,21)17-16-11-7(13)5-15-6-8(11)14/h3-6,17H,1-2H3,(H,15,16)",CPAZQBOREYVOPF-UHFFFAOYSA-N,C12H12Cl2N4O4S,377.9956,-,-,Compound_6698,Spectra_6698
6699,NULL,CAS_RN: NULL,"2-Oxo-2H-chromen-7-yl (6Z,9Z,12Z)-6,9,12-octadecatrienoate",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC1=CC2=C(C=C1)C=CC(=O)O2,"InChI=1S/C27H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)30-24-20-18-23-19-21-27(29)31-25(23)22-24/h6-7,9-10,12-13,18-22H,2-5,8,11,14-17H2,1H3/b7-6-,10-9-,13-12-",LPIXSKJJCANUQD-QNEBEIHSSA-N,C27H34O4,422.2457,-,-,Compound_6699,Spectra_6699
6700,NULL,CAS_RN: NULL,[4-(2-Methoxyphenyl)piperazino](1-phenyl-5-propyl-1H-pyrazol-4-yl)methanone,CCCC1=C(C=NN1C2=CC=CC=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4OC,"InChI=1S/C24H28N4O2/c1-3-9-21-20(18-25-28(21)19-10-5-4-6-11-19)24(29)27-16-14-26(15-17-27)22-12-7-8-13-23(22)30-2/h4-8,10-13,18H,3,9,14-17H2,1-2H3",NPJGVYLBESXXLM-UHFFFAOYSA-N,C24H28N4O2,404.2212,-,-,Compound_6700,Spectra_6700
6701,765-01-5,CAS_RN: 765-01-5,10-Hydroxy-2-decenoic acid,C(CCC/C=C/C(=O)O)CCCO,"InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,1-5,7,9H2,(H,12,13)/b8-6+",QHBZHVUGQROELI-SOFGYWHQSA-N,C10H18O3,186.1256,-,-,Compound_6701,Spectra_6701
6702,479413-70-2,CAS_RN: 479413-70-2,12-(3-adamantan-1-ylureido)dodecanoic acid,C1C2CC3CC1CC(C2)(C3)NC(=O)NCCCCCCCCCCCC(=O)O,"InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)",XLGSEOAVLVTJDH-UHFFFAOYSA-N,C23H40N2O3,392.3039,DTXSID20435153,DTXSID20435153,Compound_6702,Spectra_6702
6703,NULL,CAS_RN: NULL,"5-(3,5-Dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide",C1COC2=C(O1)C=CC(=C2)NC(=O)C3=CC=C(O3)OC4=CC(=CC(=C4)Cl)Cl,"InChI=1S/C19H13Cl2NO5/c20-11-7-12(21)9-14(8-11)26-18-4-3-16(27-18)19(23)22-13-1-2-15-17(10-13)25-6-5-24-15/h1-4,7-10H,5-6H2,(H,22,23)",HBEQWMPDKPVBHN-UHFFFAOYSA-N,C19H13Cl2NO5,405.0171,-,-,Compound_6703,Spectra_6703
6704,NULL,CAS_RN: NULL,"methyl 2,7,7-trimethyl-5-oxo-4-[3-(2-thienyl)-1H-pyrazol-4-yl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate",CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(NN=C3)C4=CC=CS4)C(=O)OC,"InChI=1S/C21H23N3O3S/c1-11-16(20(26)27-4)17(12-10-22-24-19(12)15-6-5-7-28-15)18-13(23-11)8-21(2,3)9-14(18)25/h5-7,10,17,23H,8-9H2,1-4H3,(H,22,24)",UONKPWVDWQNDTI-UHFFFAOYSA-N,C21H23N3O3S,397.1460,-,-,Compound_6704,Spectra_6704
6705,629-56-1,CAS_RN: 629-56-1,Hexadecenoic acid,CCCCCCCCCCCCC/C=C/C(=O)O,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+",ZVRMGCSSSYZGSM-CCEZHUSRSA-N,C16H30O2,254.2246,-,-,Compound_6705,Spectra_6705
6706,NULL,CAS_RN: NULL,1-Butyl-3-(5-tert-butyl-2-methylpyrazol-3-yl)urea,CCCCNC(=O)NC1=CC(=NN1C)C(C)(C)C,"InChI=1S/C13H24N4O/c1-6-7-8-14-12(18)15-11-9-10(13(2,3)4)16-17(11)5/h9H,6-8H2,1-5H3,(H2,14,15,18)",UZYJSVVSIKOIDL-UHFFFAOYSA-N,C13H24N4O,252.1950,-,-,Compound_6706,Spectra_6706
6707,NULL,CAS_RN: NULL,2Z-Hexadecenoic acid,CCCCCCCCCCCCC/C=C\C(=O)O,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14-",ZVRMGCSSSYZGSM-PFONDFGASA-N,C16H30O2,254.2246,-,-,Compound_6707,Spectra_6707
6708,NULL,CAS_RN: NULL,"5-[(2,5-dimethylpyrazol-3-yl)amino]-5-oxopentanoic acid",CC1=NN(C(=C1)NC(=O)CCCC(=O)O)C,"InChI=1S/C10H15N3O3/c1-7-6-8(13(2)12-7)11-9(14)4-3-5-10(15)16/h6H,3-5H2,1-2H3,(H,11,14)(H,15,16)",DMSAWNVRFFFJRM-UHFFFAOYSA-N,C10H15N3O3,225.1113,-,-,Compound_6708,Spectra_6708
6709,NULL,CAS_RN: NULL,"1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(4-ethylpyridin-2-yl)urea",CCC1=CC(=NC=C1)NC(=O)NC2=C(C=C(C=C2Br)C(C)C)Br,"InChI=1S/C17H19Br2N3O/c1-4-11-5-6-20-15(7-11)21-17(23)22-16-13(18)8-12(10(2)3)9-14(16)19/h5-10H,4H2,1-3H3,(H2,20,21,22,23)",OTKHDGNNAXWXIR-UHFFFAOYSA-N,C17H19Br2N3O,438.9895,-,-,Compound_6709,Spectra_6709
6710,NULL,CAS_RN: NULL,N'-(2-Methoxyphenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carbohydrazide,CCCC1=C(C=NN1C2=CC=CC=C2)C(=O)NNC3=CC=CC=C3OC,"InChI=1S/C20H22N4O2/c1-3-9-18-16(14-21-24(18)15-10-5-4-6-11-15)20(25)23-22-17-12-7-8-13-19(17)26-2/h4-8,10-14,22H,3,9H2,1-2H3,(H,23,25)",IOVHDDDXWBJQSG-UHFFFAOYSA-N,C20H22N4O2,350.1743,-,-,Compound_6710,Spectra_6710
6711,NULL,CAS_RN: NULL,"3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]pyrazine-2-carboxylic acid",CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=NC=CN=C3C(=O)O,"InChI=1S/C17H15N5O4/c1-10-12(16(24)22(21(10)2)11-6-4-3-5-7-11)20-15(23)13-14(17(25)26)19-9-8-18-13/h3-9H,1-2H3,(H,20,23)(H,25,26)",KJRFLZXKGZXAHW-UHFFFAOYSA-N,C17H15N5O4,353.1124,-,-,Compound_6711,Spectra_6711
6712,NULL,CAS_RN: NULL,1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)sulfonylurea,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N(CCC#N)CC2=CC=CC=C2,"InChI=1S/C18H19N3O3S/c1-15-8-10-17(11-9-15)25(23,24)20-18(22)21(13-5-12-19)14-16-6-3-2-4-7-16/h2-4,6-11H,5,13-14H2,1H3,(H,20,22)",ZJEWJGKFNGCCMK-UHFFFAOYSA-N,C18H19N3O3S,357.1147,-,-,Compound_6712,Spectra_6712
6713,NULL,CAS_RN: NULL,1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)sulfonylurea,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N(CCC#N)CC2=CC=CC=C2,"InChI=1S/C18H19N3O3S/c1-15-8-10-17(11-9-15)25(23,24)20-18(22)21(13-5-12-19)14-16-6-3-2-4-7-16/h2-4,6-11H,5,13-14H2,1H3,(H,20,22)",ZJEWJGKFNGCCMK-UHFFFAOYSA-N,C18H19N3O3S,357.1147,-,-,Compound_6713,Spectra_6713
6714,NULL,CAS_RN: NULL,ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-4-carboxylate,CCOC(=O)C1CCN(CC1)C(=O)C2=C(C=CS2)Cl,"InChI=1S/C13H16ClNO3S/c1-2-18-13(17)9-3-6-15(7-4-9)12(16)11-10(14)5-8-19-11/h5,8-9H,2-4,6-7H2,1H3",SNSFMSPEOBEHJS-UHFFFAOYSA-N,C13H16ClNO3S,301.0539,-,-,Compound_6714,Spectra_6714
6715,NULL,CAS_RN: NULL,"N-(1,3-Benzodioxol-5-ylmethyl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide",C1OC2=C(O1)C=C(C=C2)CNC(=O)CCC3=NC(=NO3)C4=CC=CC=N4,"InChI=1S/C18H16N4O4/c23-16(20-10-12-4-5-14-15(9-12)25-11-24-14)6-7-17-21-18(22-26-17)13-3-1-2-8-19-13/h1-5,8-9H,6-7,10-11H2,(H,20,23)",DLAOVRYYDJCYSM-UHFFFAOYSA-N,C18H16N4O4,352.1172,-,-,Compound_6715,Spectra_6715
6716,NULL,CAS_RN: NULL,1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-ylphenyl)urea,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=CC=C2N3CCCCC3,"InChI=1S/C19H23N3O3S/c1-15-9-11-16(12-10-15)26(24,25)21-19(23)20-17-7-3-4-8-18(17)22-13-5-2-6-14-22/h3-4,7-12H,2,5-6,13-14H2,1H3,(H2,20,21,23)",KYQVGBQRDAJAGT-UHFFFAOYSA-N,C19H23N3O3S,373.1460,-,-,Compound_6716,Spectra_6716
6717,875685-44-2,CAS_RN: 875685-44-2,(E)-9-Nitrooctadec-9-enoic Acid,CCCCCCCC/C=C(\CCCCCCCC(=O)O)/[N+](=O)[O-],"InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+",CQOAKBVRRVHWKV-SAPNQHFASA-N,C18H33NO4,327.2410,-,-,Compound_6717,Spectra_6717
6718,NULL,CAS_RN: NULL,"ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate",CCOC(=O)CN1C=NC2=C(C1=O)N=NN2CC3=CC=C(C=C3)F,"InChI=1S/C15H14FN5O3/c1-2-24-12(22)8-20-9-17-14-13(15(20)23)18-19-21(14)7-10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3",BJFBCABPIKLABR-UHFFFAOYSA-N,C15H14FN5O3,331.1081,-,-,Compound_6718,Spectra_6718
6719,3913-85-7,CAS_RN: 3913-85-7,(Z)-2-Decenoic acid,CCCCCCC/C=C\C(=O)O,"InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8-",WXBXVVIUZANZAU-HJWRWDBZSA-N,C10H18O2,170.1307,DTXSID40418140,DTXSID40418140,Compound_6719,Spectra_6719
6720,NULL,CAS_RN: NULL,4-(9H-Fluoren-9-yl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide,C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)C(=O)NCCC5=CC=CS5,"InChI=1S/C24H25N3OS/c28-24(25-12-11-18-6-5-17-29-18)27-15-13-26(14-16-27)23-21-9-3-1-7-19(21)20-8-2-4-10-22(20)23/h1-10,17,23H,11-16H2,(H,25,28)",LABRXLDHXWQFPJ-UHFFFAOYSA-N,C24H25N3OS,403.1718,-,-,Compound_6720,Spectra_6720
6721,16611-84-0,CAS_RN: 16611-84-0,Anacardic acid,CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O,"InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)",ADFWQBGTDJIESE-UHFFFAOYSA-N,C22H36O3,348.2664,DTXSID00168078,DTXSID00168078,Compound_6721,Spectra_6721
6722,NULL,CAS_RN: NULL,methyl 5-[(4-acetamidophenoxy)methyl]furan-2-carboxylate,CC(=O)NC1=CC=C(C=C1)OCC2=CC=C(O2)C(=O)OC,"InChI=1S/C15H15NO5/c1-10(17)16-11-3-5-12(6-4-11)20-9-13-7-8-14(21-13)15(18)19-2/h3-8H,9H2,1-2H3,(H,16,17)",HXMASFOMCDHEIE-UHFFFAOYSA-N,C15H15NO5,289.0950,-,-,Compound_6722,Spectra_6722
6723,NULL,CAS_RN: NULL,"1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[4-(2-furylmethyl)-5-hydroxy-4H-1,2,4-triazol-3-yl]sulfanyl}-1-ethanone",C1COC2=C(C=C(C=C2)C(=O)CSC3=NNC(=O)N3CC4=CC=CO4)OC1,"InChI=1S/C18H17N3O5S/c22-14(12-4-5-15-16(9-12)26-8-2-7-25-15)11-27-18-20-19-17(23)21(18)10-13-3-1-6-24-13/h1,3-6,9H,2,7-8,10-11H2,(H,19,23)",KUJFYXLJACQGCQ-UHFFFAOYSA-N,C18H17N3O5S,387.0889,-,-,Compound_6723,Spectra_6723
6724,NULL,CAS_RN: NULL,"5-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-N,4-diphenyl-1,3-thiazol-2-amine",C1COC2=C(O1)C=CC(=C2)C(=O)C3=C(N=C(S3)NC4=CC=CC=C4)C5=CC=CC=C5,"InChI=1S/C24H18N2O3S/c27-22(17-11-12-19-20(15-17)29-14-13-28-19)23-21(16-7-3-1-4-8-16)26-24(30-23)25-18-9-5-2-6-10-18/h1-12,15H,13-14H2,(H,25,26)",HRNKEPZPABWVKM-UHFFFAOYSA-N,C24H18N2O3S,414.1038,-,-,Compound_6724,Spectra_6724
6725,NULL,CAS_RN: NULL,4-[4-(9H-Fluoren-9-yl)piperazin-1-yl]-4-oxobutanoic acid,C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)C(=O)CCC(=O)O,"InChI=1S/C21H22N2O3/c24-19(9-10-20(25)26)22-11-13-23(14-12-22)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h1-8,21H,9-14H2,(H,25,26)",ZXUIBNUAZPYGAQ-UHFFFAOYSA-N,C21H22N2O3,350.1630,-,-,Compound_6725,Spectra_6725
6726,NULL,CAS_RN: NULL,"7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione",CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=C(C=C3)OC,"InChI=1S/C15H16N4O3/c1-17-13-12(14(20)18(2)15(17)21)19(9-16-13)8-10-4-6-11(22-3)7-5-10/h4-7,9H,8H2,1-3H3",BPOATMHCERCANX-UHFFFAOYSA-N,C15H16N4O3,300.1222,-,-,Compound_6726,Spectra_6726
6727,82909-47-5,CAS_RN: 82909-47-5,13-Tetradecynoic acid,C#CCCCCCCCCCCCC(=O)O,"InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h1H,3-13H2,(H,15,16)",JNXXRQLAAJXERE-UHFFFAOYSA-N,C14H24O2,224.1776,DTXSID50415589,DTXSID50415589,Compound_6727,Spectra_6727
6728,544-63-8,CAS_RN: 544-63-8,Myristic acid,CCCCCCCCCCCCCC(=O)O,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",TUNFSRHWOTWDNC-UHFFFAOYSA-N,C14H28O2,228.2089,DTXSID6021666,DTXSID6021666,Compound_6728,Spectra_6728
6729,NULL,CAS_RN: NULL,"3-methyl-1-morpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile",CC1=C(C2=NC3=CC=CC=C3N2C(=C1)N4CCOCC4)C#N,"InChI=1S/C17H16N4O/c1-12-10-16(20-6-8-22-9-7-20)21-15-5-3-2-4-14(15)19-17(21)13(12)11-18/h2-5,10H,6-9H2,1H3",MNTVCSGDKNIFEM-UHFFFAOYSA-N,C17H16N4O,292.1324,-,-,Compound_6729,Spectra_6729
6730,NULL,CAS_RN: NULL,"3,4-Dihydro-2H-quinolin-1-yl-(5-methyl-2-phenyltriazol-4-yl)methanone",CC1=NN(N=C1C(=O)N2CCCC3=CC=CC=C32)C4=CC=CC=C4,"InChI=1S/C19H18N4O/c1-14-18(21-23(20-14)16-10-3-2-4-11-16)19(24)22-13-7-9-15-8-5-6-12-17(15)22/h2-6,8,10-12H,7,9,13H2,1H3",BMWUEVPRTSJHTL-UHFFFAOYSA-N,C19H18N4O,318.1481,-,-,Compound_6730,Spectra_6730
6731,NULL,CAS_RN: NULL,ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]piperidine-1-carboxylate,CCOC(=O)N1CCC(CC1)NC(=O)C2=C(C3=CC=CC=C3S2)Cl,"InChI=1S/C17H19ClN2O3S/c1-2-23-17(22)20-9-7-11(8-10-20)19-16(21)15-14(18)12-5-3-4-6-13(12)24-15/h3-6,11H,2,7-10H2,1H3,(H,19,21)",LWUVXGWCNCABLY-UHFFFAOYSA-N,C17H19ClN2O3S,366.0805,-,-,Compound_6731,Spectra_6731
6732,557-59-5,CAS_RN: 557-59-5,tetracosanoic acid,CCCCCCCCCCCCCCCCCCCCCCCC(=O)O,"InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)",QZZGJDVWLFXDLK-UHFFFAOYSA-N,C24H48O2,368.3654,DTXSID6021664,DTXSID6021664,Compound_6732,Spectra_6732
6733,NULL,CAS_RN: NULL,N'-[2-(3-Methoxyphenyl)acetyl]-5-thiophen-2-ylthiophene-2-carbohydrazide,COC1=CC=CC(=C1)CC(=O)NNC(=O)C2=CC=C(S2)C3=CC=CS3,"InChI=1S/C18H16N2O3S2/c1-23-13-5-2-4-12(10-13)11-17(21)19-20-18(22)16-8-7-15(25-16)14-6-3-9-24-14/h2-10H,11H2,1H3,(H,19,21)(H,20,22)",GPIMBDIUUDWERD-UHFFFAOYSA-N,C18H16N2O3S2,372.0602,-,-,Compound_6733,Spectra_6733
6734,42729-96-4,CAS_RN: 42729-96-4,3-Allyl-2-hydroxybenzoic acid,C=CCC1=CC=CC(=C1O)C(=O)O,"InChI=1S/C10H10O3/c1-2-4-7-5-3-6-8(9(7)11)10(12)13/h2-3,5-6,11H,1,4H2,(H,12,13)",YJLDIJDRZWBPEK-UHFFFAOYSA-N,C10H10O3,178.0630,DTXSID40294108,DTXSID40294108,Compound_6734,Spectra_6734
6735,NULL,CAS_RN: NULL,"1-(4-Bromophenyl)-2-[(5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone",C1=CC=C(C=C1)C2=NC3=NC=NN3C(=C2)SCC(=O)C4=CC=C(C=C4)Br,"InChI=1S/C19H13BrN4OS/c20-15-8-6-14(7-9-15)17(25)11-26-18-10-16(13-4-2-1-3-5-13)23-19-21-12-22-24(18)19/h1-10,12H,11H2",ZMAOGYLRNDBRTC-UHFFFAOYSA-N,C19H13BrN4OS,423.9993,-,-,Compound_6735,Spectra_6735
6736,NULL,CAS_RN: NULL,"1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one",C1=CC=C(C=C1)C2=CC(=O)N=C3N2C(=NN3C4=CC=CC=C4)C(=O)C5=CC=CS5,InChI=1S/C22H14N4O2S/c27-19-14-17(15-8-3-1-4-9-15)25-21(20(28)18-12-7-13-29-18)24-26(22(25)23-19)16-10-5-2-6-11-16/h1-14H,NVPQMFIDKFDOCK-UHFFFAOYSA-N,C22H14N4O2S,398.0837,-,-,Compound_6736,Spectra_6736
6737,506-38-7,CAS_RN: 506-38-7,pentacosanoic acid,CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,"InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)",MWMPEAHGUXCSMY-UHFFFAOYSA-N,C25H50O2,382.3811,DTXSID8075049,DTXSID8075049,Compound_6737,Spectra_6737
6738,NULL,CAS_RN: NULL,"2-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine",CC1=CC(=NC2=C1C(=C(S2)C3=NN=C(N3CC4=CC=CC=C4)SC)N)C,"InChI=1S/C19H19N5S2/c1-11-9-12(2)21-18-14(11)15(20)16(26-18)17-22-23-19(25-3)24(17)10-13-7-5-4-6-8-13/h4-9H,10,20H2,1-3H3",QKUJDQQESOFNDY-UHFFFAOYSA-N,C19H19N5S2,381.1082,-,-,Compound_6738,Spectra_6738
6739,NULL,CAS_RN: NULL,"2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone",C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)Cl)CN4C5=CC=CC=C5N=N4,"InChI=1S/C23H17ClN6OS/c24-17-12-10-16(11-13-17)21(31)15-32-23-27-26-22(30(23)18-6-2-1-3-7-18)14-29-20-9-5-4-8-19(20)25-28-29/h1-13H,14-15H2",HPFLATOKASGFCS-UHFFFAOYSA-N,C23H17ClN6OS,460.0873,-,-,Compound_6739,Spectra_6739
6740,NULL,CAS_RN: NULL,"N-({[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)-N'-methylurea",CNC(=O)NC(=O)CSC1=NN=C(O1)C2=CC=C(C=C2)Cl,"InChI=1S/C12H11ClN4O3S/c1-14-11(19)15-9(18)6-21-12-17-16-10(20-12)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H2,14,15,18,19)",WCTPFJCMKQNLRV-UHFFFAOYSA-N,C12H11ClN4O3S,326.0240,-,-,Compound_6740,Spectra_6740
6741,NULL,CAS_RN: NULL,"(+/-)-14-Hydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid",CC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CCC(=O)O)O,"InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+",ZNEBXONKCYFJAF-BGKMTWLOSA-N,C22H32O3,344.2351,-,-,Compound_6741,Spectra_6741
6742,NULL,CAS_RN: NULL,"1-(2-Thienyl)-4H-(1,2,4)triazolo(3,4-c)(1,4)benzothiazine",C1C2=NN=C(N2C3=CC=CC=C3S1)C4=CC=CS4,"InChI=1S/C13H9N3S2/c1-2-5-10-9(4-1)16-12(8-18-10)14-15-13(16)11-6-3-7-17-11/h1-7H,8H2",MKKPWOKLXHRYLV-UHFFFAOYSA-N,C13H9N3S2,271.0238,DTXSID40918534,DTXSID40918534,Compound_6742,Spectra_6742
6743,NULL,CAS_RN: NULL,5-(4-Chlorophenyl)-3-phenyl-1H-imidazole-2-thione,C1=CC=C(C=C1)N2C=C(NC2=S)C3=CC=C(C=C3)Cl,"InChI=1S/C15H11ClN2S/c16-12-8-6-11(7-9-12)14-10-18(15(19)17-14)13-4-2-1-3-5-13/h1-10H,(H,17,19)",KSZAYFVWADABKM-UHFFFAOYSA-N,C15H11ClN2S,286.0331,-,-,Compound_6743,Spectra_6743
6744,NULL,CAS_RN: NULL,KKNIJFIWSMUCNB-UHFFFAOYSA-N,CC1=CC=C(C=C1)N2C=C(N=C2SCC3=NNC(=S)N3C4=CC=C(C=C4)OC)C5=CC=CS5,"InChI=1S/C24H21N5OS3/c1-16-5-7-17(8-6-16)28-14-20(21-4-3-13-32-21)25-24(28)33-15-22-26-27-23(31)29(22)18-9-11-19(30-2)12-10-18/h3-14H,15H2,1-2H3,(H,27,31)",KKNIJFIWSMUCNB-UHFFFAOYSA-N,C24H21N5OS3,491.0908,-,-,Compound_6744,Spectra_6744
6745,NULL,CAS_RN: NULL,"2-(2,3-Dihydroindol-1-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide",C1CN(C2=CC=CC=C21)CC(=O)NC3=NN=C(S3)C4=CC=CS4,"InChI=1S/C16H14N4OS2/c21-14(10-20-8-7-11-4-1-2-5-12(11)20)17-16-19-18-15(23-16)13-6-3-9-22-13/h1-6,9H,7-8,10H2,(H,17,19,21)",GMDBHOALUWXUNY-UHFFFAOYSA-N,C16H14N4OS2,342.0609,-,-,Compound_6745,Spectra_6745
6746,NULL,CAS_RN: NULL,"methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate",COC1=C(C=C(C=C1)CS(=O)(=O)C2=CC=CC=C2C(=O)OC)OC,"InChI=1S/C17H18O6S/c1-21-14-9-8-12(10-15(14)22-2)11-24(19,20)16-7-5-4-6-13(16)17(18)23-3/h4-10H,11H2,1-3H3",KNQMGQNYOHOJHH-UHFFFAOYSA-N,C17H18O6S,350.0824,-,-,Compound_6746,Spectra_6746
6747,82622-43-3,CAS_RN: 82622-43-3,1-benzhydryl-3-phenoxyazetidine,C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)OC4=CC=CC=C4,"InChI=1S/C22H21NO/c1-4-10-18(11-5-1)22(19-12-6-2-7-13-19)23-16-21(17-23)24-20-14-8-3-9-15-20/h1-15,21-22H,16-17H2",GLAMCKIBNCIMFW-UHFFFAOYSA-N,C22H21NO,315.1623,DTXSID30384709,DTXSID30384709,Compound_6747,Spectra_6747
6748,875685-46-4,CAS_RN: 875685-46-4,10-Nitro-9E-octadecenoic acid,CCCCCCCC/C(=C\CCCCCCCC(=O)O)/[N+](=O)[O-],"InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+",WRADPCFZZWXOTI-BMRADRMJSA-N,C18H33NO4,327.2410,-,-,Compound_6748,Spectra_6748
6749,25125-04-6,CAS_RN: 25125-04-6,"2-Acetyl-4-nitroindan-1,3-dione",CC(=O)C1C(=O)C2=C(C1=O)C(=CC=C2)[N+](=O)[O-],"InChI=1S/C11H7NO5/c1-5(13)8-10(14)6-3-2-4-7(12(16)17)9(6)11(8)15/h2-4,8H,1H3",OSZUSQXEYYPINX-UHFFFAOYSA-N,C11H7NO5,233.0324,DTXSID30370647,DTXSID30370647,Compound_6749,Spectra_6749
6750,NULL,CAS_RN: NULL,"Ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(2-pyridylamino)propanoate",CCOC(=O)C(C(F)(F)F)(NC1=CC=CC=N1)NC(=O)C2=CC=CC=C2Cl,"InChI=1S/C17H15ClF3N3O3/c1-2-27-15(26)16(17(19,20)21,23-13-9-5-6-10-22-13)24-14(25)11-7-3-4-8-12(11)18/h3-10H,2H2,1H3,(H,22,23)(H,24,25)",XIDCOIQJGXVSGM-UHFFFAOYSA-N,C17H15ClF3N3O3,401.0754,-,-,Compound_6750,Spectra_6750
6751,NULL,CAS_RN: NULL,"3,4,5-Trimethoxy-N-(1-phenylethyl)benzamide",CC(C1=CC=CC=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC,"InChI=1S/C18H21NO4/c1-12(13-8-6-5-7-9-13)19-18(20)14-10-15(21-2)17(23-4)16(11-14)22-3/h5-12H,1-4H3,(H,19,20)",PLMRSRWQUODTEQ-UHFFFAOYSA-N,C18H21NO4,315.1471,-,-,Compound_6751,Spectra_6751
6752,70533-96-9,CAS_RN: 70533-96-9,Tert-butyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate,CC(C)CC(C(=O)N)NC(=O)OC(C)(C)C,"InChI=1S/C11H22N2O3/c1-7(2)6-8(9(12)14)13-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H2,12,14)(H,13,15)",LJPDJTPZNJKXPW-UHFFFAOYSA-N,C11H22N2O3,230.1630,-,-,Compound_6752,Spectra_6752
6753,5712-36-7,CAS_RN: 5712-36-7,"4-(4-Ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile",CCC1=CC=C(C=C1)C2C(=C(NC3=C2C(=O)CC(C3)(C)C)C)C#N,"InChI=1S/C21H24N2O/c1-5-14-6-8-15(9-7-14)19-16(12-22)13(2)23-17-10-21(3,4)11-18(24)20(17)19/h6-9,19,23H,5,10-11H2,1-4H3",UTCBNEKLZHKTHN-UHFFFAOYSA-N,C21H24N2O,320.1889,DTXSID40384755,DTXSID40384755,Compound_6753,Spectra_6753
6754,NULL,CAS_RN: NULL,"1-(2,5-Dithia-7-azabicyclo[2.2.1]hept-7-yl)-3-[2-(2-pyridinyl)ethyl]thiourea",C1C2N(C(S1)CS2)NC(=S)NCCC3=CC=CC=N3,"InChI=1S/C12H16N4S3/c17-12(14-6-4-9-3-1-2-5-13-9)15-16-10-7-18-11(16)8-19-10/h1-3,5,10-11H,4,6-8H2,(H2,14,15,17)",XPXDSENBLIPMNM-UHFFFAOYSA-N,C12H16N4S3,312.0537,-,-,Compound_6754,Spectra_6754
6755,NULL,CAS_RN: NULL,4-(4-Chlorophenyl)sulfonyl-3-methylsulfanyl-1H-pyrazol-5-amine,CSC1=NNC(=C1S(=O)(=O)C2=CC=C(C=C2)Cl)N,"InChI=1S/C10H10ClN3O2S2/c1-17-10-8(9(12)13-14-10)18(15,16)7-4-2-6(11)3-5-7/h2-5H,1H3,(H3,12,13,14)",BAZLILBEGYTGHE-UHFFFAOYSA-N,C10H10ClN3O2S2,302.9903,-,-,Compound_6755,Spectra_6755
6756,NULL,CAS_RN: NULL,"(5Z,8Z,11Z,14Z)-N-(3-Fluoro-2-hydroxypropyl)-5,8,11,14-icosatetraenamide",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(CF)O,"InChI=1S/C23H38FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)25-21-22(26)20-24/h6-7,9-10,12-13,15-16,22,26H,2-5,8,11,14,17-21H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-",IXPSZMYVPAPSRW-DOFZRALJSA-N,C23H38FNO2,379.2887,-,-,Compound_6756,Spectra_6756
6757,NULL,CAS_RN: NULL,"1-[4-(4-chlorophenyl)sulfonyl-3-methylthiophen-2-yl]-3-(3-methyl-1,2-oxazol-5-yl)urea",CC1=NOC(=C1)NC(=O)NC2=C(C(=CS2)S(=O)(=O)C3=CC=C(C=C3)Cl)C,"InChI=1S/C16H14ClN3O4S2/c1-9-7-14(24-20-9)18-16(21)19-15-10(2)13(8-25-15)26(22,23)12-5-3-11(17)4-6-12/h3-8H,1-2H3,(H2,18,19,21)",ZKAGHIFMTVPFBZ-UHFFFAOYSA-N,C16H14ClN3O4S2,411.0114,-,-,Compound_6757,Spectra_6757
6758,NULL,CAS_RN: NULL,5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide,CC(C)S(=O)(=O)C1=C(SC(=C1)C(=O)NN)SC,"InChI=1S/C9H14N2O3S3/c1-5(2)17(13,14)7-4-6(8(12)11-10)16-9(7)15-3/h4-5H,10H2,1-3H3,(H,11,12)",UNOMVTOZRDEWPD-UHFFFAOYSA-N,C9H14N2O3S3,294.0167,-,-,Compound_6758,Spectra_6758
6759,NULL,CAS_RN: NULL,"3-benzylsulfanyl-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole",CN1C(=NN=C1SCC2=CC=CC=C2)CSC3=CC=CS3,"InChI=1S/C15H15N3S3/c1-18-13(11-20-14-8-5-9-19-14)16-17-15(18)21-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3",RRRGBWJQGJNXRM-UHFFFAOYSA-N,C15H15N3S3,333.0428,-,-,Compound_6759,Spectra_6759
6760,NULL,CAS_RN: NULL,"3-[Anilino(hydroxy)methylidene]-1,5,6-trimethyl-2,2-dioxothieno[2,3-c]thiazin-4-one",CC1=C(SC2=C1C(=C(S(=O)(=O)N2C)C(=O)NC3=CC=CC=C3)O)C,"InChI=1S/C16H16N2O4S2/c1-9-10(2)23-16-12(9)13(19)14(24(21,22)18(16)3)15(20)17-11-7-5-4-6-8-11/h4-8,19H,1-3H3,(H,17,20)",XXAWYHRGGJFCLJ-UHFFFAOYSA-N,C16H16N2O4S2,364.0551,-,-,Compound_6760,Spectra_6760
6761,NULL,CAS_RN: NULL,"2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole",CSC1=NN=C(S1)SCCS(=O)(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C11H11ClN2O2S4/c1-17-10-13-14-11(19-10)18-6-7-20(15,16)9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3",VGTRRGZCPGOGLJ-UHFFFAOYSA-N,C11H11ClN2O2S4,365.9392,-,-,Compound_6761,Spectra_6761
6762,NULL,CAS_RN: NULL,N1-(4-Pyridylmethyl)-2-[(2-phenoxyethyl)thio]acetamide,C1=CC=C(C=C1)OCCSCC(=O)NCC2=CC=NC=C2,"InChI=1S/C16H18N2O2S/c19-16(18-12-14-6-8-17-9-7-14)13-21-11-10-20-15-4-2-1-3-5-15/h1-9H,10-13H2,(H,18,19)",KNACKWVAAPQNQS-UHFFFAOYSA-N,C16H18N2O2S,302.1089,-,-,Compound_6762,Spectra_6762
6763,NULL,CAS_RN: NULL,"(7S,8E,10Z,13Z,15E,17S,19Z)-7,17-Dihydroxy-8,10,13,15,19-docosapentaenoic acid",CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCCC(=O)O)O)O,"InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+/t20-,21+/m0/s1",JUBMLVBCKBUAQW-STWMVWSJSA-N,C22H34O4,362.2457,-,-,Compound_6763,Spectra_6763
6764,NULL,CAS_RN: NULL,"N,N-Dimethyl-4-nitro-2,1,3-benzothiadiazol-5-amine",CN(C)C1=C(C2=NSN=C2C=C1)[N+](=O)[O-],"InChI=1S/C8H8N4O2S/c1-11(2)6-4-3-5-7(10-15-9-5)8(6)12(13)14/h3-4H,1-2H3",DREQNHIYBAZRBH-UHFFFAOYSA-N,C8H8N4O2S,224.0368,-,-,Compound_6764,Spectra_6764
6765,NULL,CAS_RN: NULL,[3-[5-(2-phenylethynyl)thiophen-2-yl]pyrazol-1-yl]-thiophen-2-ylmethanone,C1=CC=C(C=C1)C#CC2=CC=C(S2)C3=NN(C=C3)C(=O)C4=CC=CS4,"InChI=1S/C20H12N2OS2/c23-20(19-7-4-14-24-19)22-13-12-17(21-22)18-11-10-16(25-18)9-8-15-5-2-1-3-6-15/h1-7,10-14H",IYAHWROUDDDUHZ-UHFFFAOYSA-N,C20H12N2OS2,360.0391,-,-,Compound_6765,Spectra_6765
6766,NULL,CAS_RN: NULL,(E)-3-(1H-Imidazol-5-yl)-2-thiophen-2-ylsulfonylprop-2-enenitrile,C1=CSC(=C1)S(=O)(=O)/C(=C/C2=CN=CN2)/C#N,"InChI=1S/C10H7N3O2S2/c11-5-9(4-8-6-12-7-13-8)17(14,15)10-2-1-3-16-10/h1-4,6-7H,(H,12,13)/b9-4+",JDBOKVVEGHKETB-RUDMXATFSA-N,C10H7N3O2S2,264.9980,-,-,Compound_6766,Spectra_6766
6767,NULL,CAS_RN: NULL,N-[5-(2-Phenylethynyl)pyridin-3-yl]morpholine-4-carboxamide,C1COCCN1C(=O)NC2=CN=CC(=C2)C#CC3=CC=CC=C3,"InChI=1S/C18H17N3O2/c22-18(21-8-10-23-11-9-21)20-17-12-16(13-19-14-17)7-6-15-4-2-1-3-5-15/h1-5,12-14H,8-11H2,(H,20,22)",YEMQENHBJPTXQC-UHFFFAOYSA-N,C18H17N3O2,307.1321,-,-,Compound_6767,Spectra_6767
6768,79598-53-1,CAS_RN: 79598-53-1,6-azidohexanoic acid,C(CCC(=O)O)CCN=[N+]=[N-],"InChI=1S/C6H11N3O2/c7-9-8-5-3-1-2-4-6(10)11/h1-5H2,(H,10,11)",JCORXJUUSVCJEP-UHFFFAOYSA-N,C6H11N3O2,157.0851,DTXSID90452913,DTXSID90452913,Compound_6768,Spectra_6768
6769,NULL,CAS_RN: NULL,4-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)quinoline,C1CN(CCN1C2=CC(=NC3=CC=CC=C32)C(F)(F)F)C4=C(C=C(C=N4)C(F)(F)F)Cl,"InChI=1S/C20H15ClF6N4/c21-14-9-12(19(22,23)24)11-28-18(14)31-7-5-30(6-8-31)16-10-17(20(25,26)27)29-15-4-2-1-3-13(15)16/h1-4,9-11H,5-8H2",RFVXXJYWEWMHFA-UHFFFAOYSA-N,C20H15ClF6N4,460.0889,-,-,Compound_6769,Spectra_6769
6770,NULL,CAS_RN: NULL,(E)-N-Acetyl-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide,CC(=O)NC(=O)/C(=C/N1CCN(CC1)C2=CC=CC=C2)/C#N,"InChI=1S/C16H18N4O2/c1-13(21)18-16(22)14(11-17)12-19-7-9-20(10-8-19)15-5-3-2-4-6-15/h2-6,12H,7-10H2,1H3,(H,18,21,22)/b14-12+",IPASRDYFPVKUFP-WYMLVPIESA-N,C16H18N4O2,298.1430,-,-,Compound_6770,Spectra_6770
6771,NULL,CAS_RN: NULL,(R)-3-Hydroxytetradecanoic acid,CCCCCCCCCCC[C@H](CC(=O)O)O,"InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1",ATRNZOYKSNPPBF-CYBMUJFWSA-N,C14H28O3,244.2038,-,-,Compound_6771,Spectra_6771
6772,NULL,CAS_RN: NULL,[[amino-(3-cyclopentyloxy-4-methoxyphenyl)methylidene]amino] 4-chlorobenzoate,COC1=C(C=C(C=C1)C(=NOC(=O)C2=CC=C(C=C2)Cl)N)OC3CCCC3,"InChI=1S/C20H21ClN2O4/c1-25-17-11-8-14(12-18(17)26-16-4-2-3-5-16)19(22)23-27-20(24)13-6-9-15(21)10-7-13/h6-12,16H,2-5H2,1H3,(H2,22,23)",KZMGCPISDHCDHC-UHFFFAOYSA-N,C20H21ClN2O4,388.1190,-,-,Compound_6772,Spectra_6772
6773,NULL,CAS_RN: NULL,2-[4-(Furan-2-yl)pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide,CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC=CC(=N2)C3=CC=CO3,"InChI=1S/C19H19N3O2S/c1-13(2)14-5-7-15(8-6-14)21-18(23)12-25-19-20-10-9-16(22-19)17-4-3-11-24-17/h3-11,13H,12H2,1-2H3,(H,21,23)",ASINDISBLBEUNG-UHFFFAOYSA-N,C19H19N3O2S,353.1198,-,-,Compound_6773,Spectra_6773
6774,NULL,CAS_RN: NULL,"2-Pyridin-3-yl-1,3-thiazole-4-carboxamide, N-hydroxy-",C1=CC(=CN=C1)C2=NC(=CS2)C(=O)NO,"InChI=1S/C9H7N3O2S/c13-8(12-14)7-5-15-9(11-7)6-2-1-3-10-4-6/h1-5,14H,(H,12,13)",XXMNXKFDTRMRKI-UHFFFAOYSA-N,C9H7N3O2S,221.0259,-,-,Compound_6774,Spectra_6774
6775,NULL,CAS_RN: NULL,"5-(4-Thiomorpholinyl)-1,2-dihydro-3H-1,2,4-triazol-3-one",C1CSCCN1C2=NC(=O)NN2,"InChI=1S/C6H10N4OS/c11-6-7-5(8-9-6)10-1-3-12-4-2-10/h1-4H2,(H2,7,8,9,11)",AFACWULKGYWZDC-UHFFFAOYSA-N,C6H10N4OS,186.0575,-,-,Compound_6775,Spectra_6775
6776,NULL,CAS_RN: NULL,"1-N',10-N'-Bis(furan-2-carbonyl)decanedihydrazide",C1=COC(=C1)C(=O)NNC(=O)CCCCCCCCC(=O)NNC(=O)C2=CC=CO2,"InChI=1S/C20H26N4O6/c25-17(21-23-19(27)15-9-7-13-29-15)11-5-3-1-2-4-6-12-18(26)22-24-20(28)16-10-8-14-30-16/h7-10,13-14H,1-6,11-12H2,(H,21,25)(H,22,26)(H,23,27)(H,24,28)",ZHJHVCLJVZKMFU-UHFFFAOYSA-N,C20H26N4O6,418.1852,-,-,Compound_6776,Spectra_6776
6777,1015-89-0,CAS_RN: 1015-89-0,6(5H)-Phenanthridinone,C1=CC=C2C(=C1)C3=CC=CC=C3NC2=O,"InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)",RZFVLEJOHSLEFR-UHFFFAOYSA-N,C13H9NO,195.0684,DTXSID0074423,DTXSID0074423,Compound_6777,Spectra_6777
6778,58084-22-3,CAS_RN: 58084-22-3,2-Iodo-N-methylbenzamide,CNC(=O)C1=CC=CC=C1I,"InChI=1S/C8H8INO/c1-10-8(11)6-4-2-3-5-7(6)9/h2-5H,1H3,(H,10,11)",XVZYFJIGUQHFSR-UHFFFAOYSA-N,C8H8INO,260.9651,DTXSID50346864,DTXSID50346864,Compound_6778,Spectra_6778
6779,NULL,CAS_RN: NULL,1-(1-Isoquinolyl)-2-methylpropyl benzoate,CC(C)C(C1=NC=CC2=CC=CC=C21)OC(=O)C3=CC=CC=C3,"InChI=1S/C20H19NO2/c1-14(2)19(23-20(22)16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-21-18/h3-14,19H,1-2H3",DPPHXDGJFPXPHI-UHFFFAOYSA-N,C20H19NO2,305.1416,-,-,Compound_6779,Spectra_6779
6780,2901-29-3,CAS_RN: 2901-29-3,"ethyl 3-oxo-2,4-diphenylbutanoate",CCOC(=O)C(C1=CC=CC=C1)C(=O)CC2=CC=CC=C2,"InChI=1S/C18H18O3/c1-2-21-18(20)17(15-11-7-4-8-12-15)16(19)13-14-9-5-3-6-10-14/h3-12,17H,2,13H2,1H3",GVNHSMZHSWFYMB-UHFFFAOYSA-N,C18H18O3,282.1256,-,-,Compound_6780,Spectra_6780
6781,NULL,CAS_RN: NULL,"(2Z)-2-[(4-Nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one",C1CN2C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/N=C2SC1,"InChI=1S/C13H11N3O3S/c17-12-11(14-13-15(12)6-1-7-20-13)8-9-2-4-10(5-3-9)16(18)19/h2-5,8H,1,6-7H2/b11-8-",UDQJTBXMJOPUMK-FLIBITNWSA-N,C13H11N3O3S,289.0521,-,-,Compound_6781,Spectra_6781
6782,145-15-3,CAS_RN: 145-15-3,20alpha-Dihydroprogesterone,CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O,"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3",RWBRUCCWZPSBFC-UHFFFAOYSA-N,C21H32O2,316.2402,-,-,Compound_6782,Spectra_6782
6783,NULL,CAS_RN: NULL,1-(4-chlorophenyl)-5-(5-methyl-1-phenylpyrazol-4-yl)tetrazole,CC1=C(C=NN1C2=CC=CC=C2)C3=NN=NN3C4=CC=C(C=C4)Cl,"InChI=1S/C17H13ClN6/c1-12-16(11-19-23(12)14-5-3-2-4-6-14)17-20-21-22-24(17)15-9-7-13(18)8-10-15/h2-11H,1H3",OGXFOMYILQZEMT-UHFFFAOYSA-N,C17H13ClN6,336.0890,-,-,Compound_6783,Spectra_6783
6784,NULL,CAS_RN: NULL,"3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile",CSC(=C(C#N)C1=CC=CC=N1)SC,"InChI=1S/C10H10N2S2/c1-13-10(14-2)8(7-11)9-5-3-4-6-12-9/h3-6H,1-2H3",WMDXYHIKZCHDMX-UHFFFAOYSA-N,C10H10N2S2,222.0285,-,-,Compound_6784,Spectra_6784
6785,19508-17-9,CAS_RN: 19508-17-9,"(4Z)-4-[(2-Chlorophenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one",C1=CC=C(C=C1)/C=C/C2=N/C(=C\C3=CC=CC=C3Cl)/C(=O)O2,"InChI=1S/C18H12ClNO2/c19-15-9-5-4-8-14(15)12-16-18(21)22-17(20-16)11-10-13-6-2-1-3-7-13/h1-12H/b11-10+,16-12-",LSHFLRQQOZHBNO-ZBUTWXCBSA-N,C18H12ClNO2,309.0557,DTXSID30421062,DTXSID30421062,Compound_6785,Spectra_6785
6786,116296-31-2,CAS_RN: 116296-31-2,3-Thiatetradecanoic Acid,CCCCCCCCCCCSCC(=O)O,"InChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-9-10-11-16-12-13(14)15/h2-12H2,1H3,(H,14,15)",CZSSKBQAJULWPY-UHFFFAOYSA-N,C13H26O2S,246.1654,DTXSID4047545,DTXSID4047545,Compound_6786,Spectra_6786
6787,282093-48-5,CAS_RN: 282093-48-5,"3-(Morpholin-4-yl)-4-(pyrrolidin-1-yl)cyclobut-3-ene-1,2-dione",C1CCN(C1)C2=C(C(=O)C2=O)N3CCOCC3,InChI=1S/C12H16N2O3/c15-11-9(13-3-1-2-4-13)10(12(11)16)14-5-7-17-8-6-14/h1-8H2,INDCFFAROPASLT-UHFFFAOYSA-N,C12H16N2O3,236.1161,DTXSID10371778,DTXSID10371778,Compound_6787,Spectra_6787
6788,2507-55-3,CAS_RN: 2507-55-3,2-hydroxytetradecanoic acid,CCCCCCCCCCCCC(C(=O)O)O,"InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)",JYZJYKOZGGEXSX-UHFFFAOYSA-N,C14H28O3,244.2038,DTXSID10862974,DTXSID10862974,Compound_6788,Spectra_6788
6789,NULL,CAS_RN: NULL,"1-[2-(benzylamino)ethyl]-3-(2,4,6-trimethylphenyl)thiourea",CC1=CC(=C(C(=C1)C)NC(=S)NCCNCC2=CC=CC=C2)C,"InChI=1S/C19H25N3S/c1-14-11-15(2)18(16(3)12-14)22-19(23)21-10-9-20-13-17-7-5-4-6-8-17/h4-8,11-12,20H,9-10,13H2,1-3H3,(H2,21,22,23)",CSYJNKKVMXLDHG-UHFFFAOYSA-N,C19H25N3S,327.1769,-,-,Compound_6789,Spectra_6789
6790,16518-94-8,CAS_RN: 16518-94-8,2-Fluoropalmitic acid,CCCCCCCCCCCCCCC(C(=O)O)F,"InChI=1S/C16H31FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)",JGRIJJOLCNCSNX-UHFFFAOYSA-N,C16H31FO2,274.2308,-,-,Compound_6790,Spectra_6790
6791,NULL,CAS_RN: NULL,N-(3-Methoxypropyl)-N'-[3-(methylthio)phenyl]thiourea,COCCCNC(=S)NC1=CC(=CC=C1)SC,"InChI=1S/C12H18N2OS2/c1-15-8-4-7-13-12(16)14-10-5-3-6-11(9-10)17-2/h3,5-6,9H,4,7-8H2,1-2H3,(H2,13,14,16)",ZMRKWWGSTJDZNQ-UHFFFAOYSA-N,C12H18N2OS2,270.0861,-,-,Compound_6791,Spectra_6791
6792,10417-94-4,CAS_RN: 10417-94-4,Eicosapentaenoic acid,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-",JAZBEHYOTPTENJ-JLNKQSITSA-N,C20H30O2,302.2246,DTXSID9041023,DTXSID9041023,Compound_6792,Spectra_6792
6793,179951-56-5,CAS_RN: 179951-56-5,"Palmitic monoisopropanolamide, (R)-",CCCCCCCCCCCCCCCC(=O)NC[C@@H](C)O,"InChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-17-18(2)21/h18,21H,3-17H2,1-2H3,(H,20,22)/t18-/m1/s1",VQNMGLLFMPXVFN-GOSISDBHSA-N,C19H39NO2,313.2981,DTXSID30170886,DTXSID30170886,Compound_6793,Spectra_6793
6794,NULL,CAS_RN: NULL,"2,6-Dimethoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide",CC(C)(C)CC(C)(C)NC(=O)C1=C(C=CC=C1OC)OC,"InChI=1S/C17H27NO3/c1-16(2,3)11-17(4,5)18-15(19)14-12(20-6)9-8-10-13(14)21-7/h8-10H,11H2,1-7H3,(H,18,19)",JDKKETUMMFOHQQ-UHFFFAOYSA-N,C17H27NO3,293.1991,-,-,Compound_6794,Spectra_6794
6795,30886-09-0,CAS_RN: 30886-09-0,"4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-ol",C1=CC(=CC=C1C2=NC(=O)N=C(N2)C3=CC=C(C=C3)Cl)Cl,"InChI=1S/C15H9Cl2N3O/c16-11-5-1-9(2-6-11)13-18-14(20-15(21)19-13)10-3-7-12(17)8-4-10/h1-8H,(H,18,19,20,21)",IOOPJAOQXWQJLY-UHFFFAOYSA-N,C15H9Cl2N3O,317.0123,DTXSID10275343,DTXSID10275343,Compound_6795,Spectra_6795
6796,NULL,CAS_RN: NULL,"N-(2,4-Dichlorophenyl)-N-ethyl-6-methoxy-4-(trifluoromethyl)nicotinamide",CCN(C1=C(C=C(C=C1)Cl)Cl)C(=O)C2=CN=C(C=C2C(F)(F)F)OC,"InChI=1S/C16H13Cl2F3N2O2/c1-3-23(13-5-4-9(17)6-12(13)18)15(24)10-8-22-14(25-2)7-11(10)16(19,20)21/h4-8H,3H2,1-2H3",OYMNUNVNKUUXRQ-UHFFFAOYSA-N,C16H13Cl2F3N2O2,392.0306,-,-,Compound_6796,Spectra_6796
6797,NULL,CAS_RN: NULL,"2,6-Difluoro-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]benzenecarboximidamide",C1=CC(=C(C(=C1)F)C(=NC2=CC=C(C=C2)C(F)(F)F)NO)F,"InChI=1S/C14H9F5N2O/c15-10-2-1-3-11(16)12(10)13(21-22)20-9-6-4-8(5-7-9)14(17,18)19/h1-7,22H,(H,20,21)",ZVHLXCUEKSJLAQ-UHFFFAOYSA-N,C14H9F5N2O,316.0635,-,-,Compound_6797,Spectra_6797
6798,NULL,CAS_RN: NULL,"N-[5-[2-(4-Butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide",CCCCC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=CC=CS3)C,"InChI=1S/C20H22N4O2S3/c1-3-4-6-14-8-9-15(13(2)11-14)21-17(25)12-28-20-24-23-19(29-20)22-18(26)16-7-5-10-27-16/h5,7-11H,3-4,6,12H2,1-2H3,(H,21,25)(H,22,23,26)",UUJNYHVUKPKJEW-UHFFFAOYSA-N,C20H22N4O2S3,446.0905,-,-,Compound_6798,Spectra_6798
6799,NULL,CAS_RN: NULL,4-Oxo-2-phenyl-4-(2-thienyl)butanoic acid,C1=CC=C(C=C1)C(CC(=O)C2=CC=CS2)C(=O)O,"InChI=1S/C14H12O3S/c15-12(13-7-4-8-18-13)9-11(14(16)17)10-5-2-1-3-6-10/h1-8,11H,9H2,(H,16,17)",CUDYWZUJKVKFHB-UHFFFAOYSA-N,C14H12O3S,260.0507,-,-,Compound_6799,Spectra_6799
6800,26844-12-2,CAS_RN: 26844-12-2,Indoramin,C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43,"InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)",JXZZEXZZKAWDSP-UHFFFAOYSA-N,C22H25N3O,347.1998,DTXSID7048370,DTXSID7048370,Compound_6800,Spectra_6800
6801,6217-54-5,CAS_RN: 6217-54-5,Docosahexaenoic acid,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,"InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-",MBMBGCFOFBJSGT-KUBAVDMBSA-N,C22H32O2,328.2402,DTXSID5040465,DTXSID5040465,Compound_6801,Spectra_6801
6802,142128-47-0,CAS_RN: 142128-47-0,N-[(2R)-1-Hydroxypropan-2-yl]hexadecanamide,CCCCCCCCCCCCCCCC(=O)N[C@H](C)CO,"InChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-18(2)17-21/h18,21H,3-17H2,1-2H3,(H,20,22)/t18-/m1/s1",RYVPKPNOVYCJAP-GOSISDBHSA-N,C19H39NO2,313.2981,DTXSID40576577,DTXSID40576577,Compound_6802,Spectra_6802
6803,NULL,CAS_RN: NULL,1-[(2-cyanoacetyl)amino]-3-(oxolan-2-ylmethyl)thiourea,C1CC(OC1)CNC(=S)NNC(=O)CC#N,"InChI=1S/C9H14N4O2S/c10-4-3-8(14)12-13-9(16)11-6-7-2-1-5-15-7/h7H,1-3,5-6H2,(H,12,14)(H2,11,13,16)",IEADVPMITUOHCP-UHFFFAOYSA-N,C9H14N4O2S,242.0837,-,-,Compound_6803,Spectra_6803
6804,NULL,CAS_RN: NULL,"2,6-Bis(2-pyridylthiomethyl)pyridine",C1=CC=NC(=C1)SCC2=NC(=CC=C2)CSC3=CC=CC=N3,"InChI=1S/C17H15N3S2/c1-3-10-18-16(8-1)21-12-14-6-5-7-15(20-14)13-22-17-9-2-4-11-19-17/h1-11H,12-13H2",JSQHOHXFQOEXGY-UHFFFAOYSA-N,C17H15N3S2,325.0707,-,-,Compound_6804,Spectra_6804
6805,NULL,CAS_RN: NULL,"1,15,15-trimethyl-10-(4-methylpiperazin-1-yl)-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene",CC1(C2CCC1(C3=NC4=CC=CC=C4C(=C23)N5CCN(CC5)C)C)C,"InChI=1S/C22H29N3/c1-21(2)16-9-10-22(21,3)20-18(16)19(25-13-11-24(4)12-14-25)15-7-5-6-8-17(15)23-20/h5-8,16H,9-14H2,1-4H3",GRIFRVOZXAODGO-UHFFFAOYSA-N,C22H29N3,335.2361,-,-,Compound_6805,Spectra_6805
6806,NULL,CAS_RN: NULL,"ethyl 2-[(3,4-dibromo-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate",CCOC(=O)C1=C(SC2=C1CCCC2)NC=C3C=C(C(=CC3=O)Br)Br,"InChI=1S/C18H17Br2NO3S/c1-2-24-18(23)16-11-5-3-4-6-15(11)25-17(16)21-9-10-7-12(19)13(20)8-14(10)22/h7-9,21H,2-6H2,1H3",XJKOVGCKHBCLQE-UHFFFAOYSA-N,C18H17Br2NO3S,484.9296,-,-,Compound_6806,Spectra_6806
6807,NULL,CAS_RN: NULL,"2-N-(2-Methylsulfanylphenyl)-1,3,5-triazine-2,4-diamine",CSC1=CC=CC=C1NC2=NC=NC(=N2)N,"InChI=1S/C10H11N5S/c1-16-8-5-3-2-4-7(8)14-10-13-6-12-9(11)15-10/h2-6H,1H3,(H3,11,12,13,14,15)",HMSMGQJBLLBXRX-UHFFFAOYSA-N,C10H11N5S,233.0735,-,-,Compound_6807,Spectra_6807
6808,NULL,CAS_RN: NULL,"2-(3-Chloro-4-methylphenyl)-6-methyl-4-pyrimidinyl N,N-dimethylcarbamate",CC1=C(C=C(C=C1)C2=NC(=CC(=N2)OC(=O)N(C)C)C)Cl,"InChI=1S/C15H16ClN3O2/c1-9-5-6-11(8-12(9)16)14-17-10(2)7-13(18-14)21-15(20)19(3)4/h5-8H,1-4H3",VNUBIRQMUGTFCC-UHFFFAOYSA-N,C15H16ClN3O2,305.0931,-,-,Compound_6808,Spectra_6808
6809,37489-48-8,CAS_RN: 37489-48-8,"1-(4-Chlorophenyl)-4,4,6-trimethyl-3,4-dihydro-2(1H)-pyrimidinethione",CC1=CC(NC(=S)N1C2=CC=C(C=C2)Cl)(C)C,"InChI=1S/C13H15ClN2S/c1-9-8-13(2,3)15-12(17)16(9)11-6-4-10(14)5-7-11/h4-8H,1-3H3,(H,15,17)",TZQHCJOWRXAOJI-UHFFFAOYSA-N,C13H15ClN2S,266.0644,DTXSID40190939,DTXSID40190939,Compound_6809,Spectra_6809
6810,544-31-0,CAS_RN: 544-31-0,Palmitoylethanolamide,CCCCCCCCCCCCCCCC(=O)NCCO,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",HXYVTAGFYLMHSO-UHFFFAOYSA-N,C18H37NO2,299.2824,DTXSID4042254,DTXSID4042254,Compound_6810,Spectra_6810
6811,NULL,CAS_RN: NULL,(4-methylphenyl)methyl carbamimidothioate,CC1=CC=C(C=C1)CSC(=N)N,"InChI=1S/C9H12N2S/c1-7-2-4-8(5-3-7)6-12-9(10)11/h2-5H,6H2,1H3,(H3,10,11)",PWJIOPUMPZSBEI-UHFFFAOYSA-N,C9H12N2S,180.0721,-,-,Compound_6811,Spectra_6811
6812,NULL,CAS_RN: NULL,"(2E)-4-(Abieta-8,11,13-trien-18-ylamino)-4-oxo-2-butenoic acid",CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CNC(=O)/C=C/C(=O)O)C,"InChI=1S/C24H33NO3/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-25-21(26)10-11-22(27)28/h6,8,10-11,14,16,20H,5,7,9,12-13,15H2,1-4H3,(H,25,26)(H,27,28)/b11-10+",FOVDKVLUIXQBIW-ZHACJKMWSA-N,C24H33NO3,383.2460,-,-,Compound_6812,Spectra_6812
6813,NULL,CAS_RN: NULL,"N1-phenyl-2-[2-(allylimino)-4-oxo-1,3-thiazolan-5-yl]acetamide",C=CCNC1=NC(=O)C(S1)CC(=O)NC2=CC=CC=C2,"InChI=1S/C14H15N3O2S/c1-2-8-15-14-17-13(19)11(20-14)9-12(18)16-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,16,18)(H,15,17,19)",ISTHHJMECKJENY-UHFFFAOYSA-N,C14H15N3O2S,289.0885,-,-,Compound_6813,Spectra_6813
6814,NULL,CAS_RN: NULL,2-phenyl-2-[4-(trifluoromethyl)anilino]acetonitrile,C1=CC=C(C=C1)C(C#N)NC2=CC=C(C=C2)C(F)(F)F,"InChI=1S/C15H11F3N2/c16-15(17,18)12-6-8-13(9-7-12)20-14(10-19)11-4-2-1-3-5-11/h1-9,14,20H",DEOVSKWFGTXKEN-UHFFFAOYSA-N,C15H11F3N2,276.0874,-,-,Compound_6814,Spectra_6814
6815,2091-39-6,CAS_RN: 2091-39-6,Eicosadienoic acid,CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O,"InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9-",XSXIVVZCUAHUJO-HZJYTTRNSA-N,C20H36O2,308.2715,DTXSID20912353,DTXSID20912353,Compound_6815,Spectra_6815
6816,NULL,CAS_RN: NULL,"N-[2-[2-(4-Chlorophenyl)ethylamino]-1,3-dioxoinden-2-yl]-4-methylbenzamide",CC1=CC=C(C=C1)C(=O)NC2(C(=O)C3=CC=CC=C3C2=O)NCCC4=CC=C(C=C4)Cl,"InChI=1S/C25H21ClN2O3/c1-16-6-10-18(11-7-16)24(31)28-25(27-15-14-17-8-12-19(26)13-9-17)22(29)20-4-2-3-5-21(20)23(25)30/h2-13,27H,14-15H2,1H3,(H,28,31)",KFMWBZUVNMMCOP-UHFFFAOYSA-N,C25H21ClN2O3,432.1241,-,-,Compound_6816,Spectra_6816
6817,7436-62-6,CAS_RN: 7436-62-6,"Propanamide, 2-amino-N-(4-nitrophenyl)-3-[(phenylmethyl)thio]-, (2R)-",C1=CC=C(C=C1)CSCC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N,"InChI=1S/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)",HOZQMLJHNCMSRC-UHFFFAOYSA-N,C16H17N3O3S,331.0991,-,-,Compound_6817,Spectra_6817
6818,481-06-1,CAS_RN: 481-06-1,"3,5a,9-Trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione",CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C,"InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3",XJHDMGJURBVLLE-UHFFFAOYSA-N,C15H18O3,246.1256,-,-,Compound_6818,Spectra_6818
6819,NULL,CAS_RN: NULL,"6-Chloro-N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide",CC1=C(C(=NO1)C2=CC=CC=C2)CNS(=O)(=O)C3=C(N=C4N3C=CS4)Cl,"InChI=1S/C16H13ClN4O3S2/c1-10-12(13(20-24-10)11-5-3-2-4-6-11)9-18-26(22,23)15-14(17)19-16-21(15)7-8-25-16/h2-8,18H,9H2,1H3",VQICOFBMTXWRBF-UHFFFAOYSA-N,C16H13ClN4O3S2,408.0118,-,-,Compound_6819,Spectra_6819
6820,NULL,CAS_RN: NULL,6-Morpholin-4-yl-N-(oxolan-2-ylmethyl)pyridine-3-sulfonamide,C1CC(OC1)CNS(=O)(=O)C2=CN=C(C=C2)N3CCOCC3,"InChI=1S/C14H21N3O4S/c18-22(19,16-10-12-2-1-7-21-12)13-3-4-14(15-11-13)17-5-8-20-9-6-17/h3-4,11-12,16H,1-2,5-10H2",YTDRRDTWJJUSDO-UHFFFAOYSA-N,C14H21N3O4S,327.1253,-,-,Compound_6820,Spectra_6820
6821,NULL,CAS_RN: NULL,2-(4-Chlorophenoxy)-N-quinoxalin-6-ylpyridine-3-carboxamide,C1=CC(=C(N=C1)OC2=CC=C(C=C2)Cl)C(=O)NC3=CC4=NC=CN=C4C=C3,"InChI=1S/C20H13ClN4O2/c21-13-3-6-15(7-4-13)27-20-16(2-1-9-24-20)19(26)25-14-5-8-17-18(12-14)23-11-10-22-17/h1-12H,(H,25,26)",NEKZPXNMWXCRKR-UHFFFAOYSA-N,C20H13ClN4O2,376.0727,-,-,Compound_6821,Spectra_6821
6822,55814-41-0,CAS_RN: 55814-41-0,Mepronil,CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C,"InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)",BCTQJXQXJVLSIG-UHFFFAOYSA-N,C17H19NO2,269.1416,DTXSID1037565,DTXSID1037565,Compound_6822,Spectra_6822
6823,NULL,CAS_RN: NULL,"N-[(5-Methyl-1,2-oxazol-3-yl)carbamoyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide",CC1=CC(=NO1)NC(=O)NC(=O)C2=C(SN=C2SC)SC,"InChI=1S/C11H12N4O3S3/c1-5-4-6(14-18-5)12-11(17)13-8(16)7-9(19-2)15-21-10(7)20-3/h4H,1-3H3,(H2,12,13,14,16,17)",YKDYMUXTIXFSAV-UHFFFAOYSA-N,C11H12N4O3S3,344.0072,-,-,Compound_6823,Spectra_6823
6824,28874-58-0,CAS_RN: 28874-58-0,Adrenic acid,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O,"InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-",TWSWSIQAPQLDBP-DOFZRALJSA-N,C22H36O2,332.2715,-,-,Compound_6824,Spectra_6824
6825,NULL,CAS_RN: NULL,"1-(3-Bicyclo[2.2.1]heptanyl)-3-(2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl)thiourea",C1CC2CC1CC2NC(=S)NN3C4CSC3CS4,"InChI=1S/C12H19N3S3/c16-12(13-9-4-7-1-2-8(9)3-7)14-15-10-5-17-11(15)6-18-10/h7-11H,1-6H2,(H2,13,14,16)",JZDHPZNXRLWACF-UHFFFAOYSA-N,C12H19N3S3,301.0741,-,-,Compound_6825,Spectra_6825
6826,NULL,CAS_RN: NULL,"Ethyl (2E)-2-{1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethylidene}hydrazinecarboxylate",CCOC(=O)N/N=C(\C)/C1=C(C=CC(=C1)OCC(F)(F)F)OCC(F)(F)F,"InChI=1S/C15H16F6N2O4/c1-3-25-13(24)23-22-9(2)11-6-10(26-7-14(16,17)18)4-5-12(11)27-8-15(19,20)21/h4-6H,3,7-8H2,1-2H3,(H,23,24)/b22-9+",PIAGGRRMKKTPPK-LSFURLLWSA-N,C15H16F6N2O4,402.1014,-,-,Compound_6826,Spectra_6826
6827,NULL,CAS_RN: NULL,2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid,C1=CC=C(C=C1)CN(CC2=CC=CS2)C(=O)CSCC(=O)O,"InChI=1S/C16H17NO3S2/c18-15(11-21-12-16(19)20)17(10-14-7-4-8-22-14)9-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,20)",NZMULVJRNOWOJO-UHFFFAOYSA-N,C16H17NO3S2,335.0650,-,-,Compound_6827,Spectra_6827
6828,NULL,CAS_RN: NULL,"methyl 2-(2-anilino-5-methyl-1,3-thiazol-4-yl)acetate",CC1=C(N=C(S1)NC2=CC=CC=C2)CC(=O)OC,"InChI=1S/C13H14N2O2S/c1-9-11(8-12(16)17-2)15-13(18-9)14-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)",HAIOHCJEVXNRSA-UHFFFAOYSA-N,C13H14N2O2S,262.0776,-,-,Compound_6828,Spectra_6828
6829,NULL,CAS_RN: NULL,"2-Methoxy-N-(thiophen-2-ylmethyl)-4,6-bis(trifluoromethyl)benzamide",COC1=CC(=CC(=C1C(=O)NCC2=CC=CS2)C(F)(F)F)C(F)(F)F,"InChI=1S/C15H11F6NO2S/c1-24-11-6-8(14(16,17)18)5-10(15(19,20)21)12(11)13(23)22-7-9-3-2-4-25-9/h2-6H,7H2,1H3,(H,22,23)",YNRRNIXDGZUDGQ-UHFFFAOYSA-N,C15H11F6NO2S,383.0415,-,-,Compound_6829,Spectra_6829
6830,93456-85-0,CAS_RN: 93456-85-0,Medica 16,CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O,"InChI=1S/C20H38O4/c1-19(2,15-17(21)22)13-11-9-7-5-6-8-10-12-14-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)",HYSMCRNFENOHJH-UHFFFAOYSA-N,C20H38O4,342.2770,DTXSID00236246,DTXSID00236246,Compound_6830,Spectra_6830
6831,NULL,CAS_RN: NULL,"2-Methoxy-N'-(4-methoxybenzoyl)-4,6-bis(trifluoromethyl)benzohydrazide",COC1=CC=C(C=C1)C(=O)NNC(=O)C2=C(C=C(C=C2OC)C(F)(F)F)C(F)(F)F,"InChI=1S/C18H14F6N2O4/c1-29-11-5-3-9(4-6-11)15(27)25-26-16(28)14-12(18(22,23)24)7-10(17(19,20)21)8-13(14)30-2/h3-8H,1-2H3,(H,25,27)(H,26,28)",VUIAXBYVRXCRHT-UHFFFAOYSA-N,C18H14F6N2O4,436.0858,-,-,Compound_6831,Spectra_6831
6832,35667-12-0,CAS_RN: 35667-12-0,17-Octadecynoic acid,C#CCCCCCCCCCCCCCCCC(=O)O,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20)",DZIILFGADWDKMF-UHFFFAOYSA-N,C18H32O2,280.2402,DTXSID50188024,DTXSID50188024,Compound_6832,Spectra_6832
6833,NULL,CAS_RN: NULL,"(9Z,11E,15Z)-13-Hydroperoxy-9,11,15-octadecatrienoic acid",CC/C=C\CC(/C=C/C=C\CCCCCCCC(=O)O)OO,"InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+",UYQGVDXDXBAABN-JDTPQGGVSA-N,C18H30O4,310.2144,-,-,Compound_6833,Spectra_6833
6834,NULL,CAS_RN: NULL,"1-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]-3-(3-methoxypropyl)thiourea",COCCCNC(=S)NNC(=O)C1=C(C=C(C=C1OC)C(F)(F)F)C(F)(F)F,"InChI=1S/C15H17F6N3O3S/c1-26-5-3-4-22-13(28)24-23-12(25)11-9(15(19,20)21)6-8(14(16,17)18)7-10(11)27-2/h6-7H,3-5H2,1-2H3,(H,23,25)(H2,22,24,28)",RBRWXFABXZDNHP-UHFFFAOYSA-N,C15H17F6N3O3S,433.0895,-,-,Compound_6834,Spectra_6834
6835,NULL,CAS_RN: NULL,N-[4-(trifluoromethyl)phenyl]-N'-(6-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)urea,C1CN(CCN1C2=NC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C4=C(C=CC=N4)C(F)(F)F,"InChI=1S/C23H20F6N6O/c24-22(25,26)15-3-5-16(6-4-15)32-21(36)33-17-7-8-19(31-14-17)34-10-12-35(13-11-34)20-18(23(27,28)29)2-1-9-30-20/h1-9,14H,10-13H2,(H2,32,33,36)",FNTHLOIFIBSTLL-UHFFFAOYSA-N,C23H20F6N6O,510.1603,-,-,Compound_6835,Spectra_6835
6836,NULL,CAS_RN: NULL,(E)-N-(Furan-2-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide,C1=COC(=C1)CNC(=O)/C=C/C2=CC=C(C=C2)OC(F)(F)F,"InChI=1S/C15H12F3NO3/c16-15(17,18)22-12-6-3-11(4-7-12)5-8-14(20)19-10-13-2-1-9-21-13/h1-9H,10H2,(H,19,20)/b8-5+",FHSBJJLWECQUMM-VMPITWQZSA-N,C15H12F3NO3,311.0769,-,-,Compound_6836,Spectra_6836
6837,NULL,CAS_RN: NULL,2-Chloro-N'-[2-[4-(2-methylpropyl)phenyl]propanoyl]benzohydrazide,CC(C)CC1=CC=C(C=C1)C(C)C(=O)NNC(=O)C2=CC=CC=C2Cl,"InChI=1S/C20H23ClN2O2/c1-13(2)12-15-8-10-16(11-9-15)14(3)19(24)22-23-20(25)17-6-4-5-7-18(17)21/h4-11,13-14H,12H2,1-3H3,(H,22,24)(H,23,25)",GISDHSUPCDKXTR-UHFFFAOYSA-N,C20H23ClN2O2,358.1448,-,-,Compound_6837,Spectra_6837
6838,111-58-0,CAS_RN: 111-58-0,n-Oleoylethanolamine,CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,"InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-",BOWVQLFMWHZBEF-KTKRTIGZSA-N,C20H39NO2,325.2981,DTXSID1044516,DTXSID1044516,Compound_6838,Spectra_6838
6839,NULL,CAS_RN: NULL,"ethyl 2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetate",CCOC(=O)CC1=NN(C(=O)C2=CC=CC=C21)CC3=NC(=CS3)C4=CC=C(C=C4)C,"InChI=1S/C23H21N3O3S/c1-3-29-22(27)12-19-17-6-4-5-7-18(17)23(28)26(25-19)13-21-24-20(14-30-21)16-10-8-15(2)9-11-16/h4-11,14H,3,12-13H2,1-2H3",UDZNHPYAZSXRTI-UHFFFAOYSA-N,C23H21N3O3S,419.1304,-,-,Compound_6839,Spectra_6839
6840,NULL,CAS_RN: NULL,"2-Methyl-1-(3-morpholin-4-ylpropyl)-N,5-diphenylpyrrole-3-carboxamide",CC1=C(C=C(N1CCCN2CCOCC2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4,"InChI=1S/C25H29N3O2/c1-20-23(25(29)26-22-11-6-3-7-12-22)19-24(21-9-4-2-5-10-21)28(20)14-8-13-27-15-17-30-18-16-27/h2-7,9-12,19H,8,13-18H2,1H3,(H,26,29)",ZMJGZFHHWVBRPQ-UHFFFAOYSA-N,C25H29N3O2,403.2260,-,-,Compound_6840,Spectra_6840
6841,NULL,CAS_RN: NULL,"(2-oxochromen-7-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1=CC2=C(C=C1)C=CC(=O)O2,"InChI=1S/C29H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(30)32-26-22-20-25-21-23-29(31)33-27(25)24-26/h6-7,9-10,12-13,15-16,20-24H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-",SFTGFGOBCQCZDY-DOFZRALJSA-N,C29H36O4,448.2614,-,-,Compound_6841,Spectra_6841
6842,NULL,CAS_RN: NULL,N-Benzyl-5-methoxy-1H-indole-2-carboxamide,COC1=CC2=C(C=C1)NC(=C2)C(=O)NCC3=CC=CC=C3,"InChI=1S/C17H16N2O2/c1-21-14-7-8-15-13(9-14)10-16(19-15)17(20)18-11-12-5-3-2-4-6-12/h2-10,19H,11H2,1H3,(H,18,20)",IRMIXAXYBMZVRK-UHFFFAOYSA-N,C17H16N2O2,280.1212,-,-,Compound_6842,Spectra_6842
6843,261928-97-6,CAS_RN: 261928-97-6,"3-{[(2,6-Dichlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazol-5-amine",C1=CC(=C(C(=C1)Cl)CSC2=NNC(=N2)N)Cl,"InChI=1S/C9H8Cl2N4S/c10-6-2-1-3-7(11)5(6)4-16-9-13-8(12)14-15-9/h1-3H,4H2,(H3,12,13,14,15)",QBRKGCKKPOXXRO-UHFFFAOYSA-N,C9H8Cl2N4S,273.9847,DTXSID80352670,DTXSID80352670,Compound_6843,Spectra_6843
6844,NULL,CAS_RN: NULL,5-Tert-butyl-N-[(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide,CC(C)(C)C1=CC(=NN1)C(=O)N/N=C/C2=CC=C(S2)[N+](=O)[O-],"InChI=1S/C13H15N5O3S/c1-13(2,3)10-6-9(15-16-10)12(19)17-14-7-8-4-5-11(22-8)18(20)21/h4-7H,1-3H3,(H,15,16)(H,17,19)/b14-7+",TZKXXUQEUSIOGI-VGOFMYFVSA-N,C13H15N5O3S,321.0896,-,-,Compound_6844,Spectra_6844
6845,112-79-8,CAS_RN: 112-79-8,Elaidic acid,CCCCCCCC/C=C/CCCCCCCC(=O)O,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+",ZQPPMHVWECSIRJ-MDZDMXLPSA-N,C18H34O2,282.2559,DTXSID8058619,DTXSID8058619,Compound_6845,Spectra_6845
6846,NULL,CAS_RN: NULL,"N'-(4-Chlorobenzoyl)-2-thiophen-2-yl-1,3-thiazole-4-carbohydrazide",C1=CSC(=C1)C2=NC(=CS2)C(=O)NNC(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C15H10ClN3O2S2/c16-10-5-3-9(4-6-10)13(20)18-19-14(21)11-8-23-15(17-11)12-2-1-7-22-12/h1-8H,(H,18,20)(H,19,21)",ULSMZGGENQYXHL-UHFFFAOYSA-N,C15H10ClN3O2S2,362.9903,-,-,Compound_6846,Spectra_6846
6847,NULL,CAS_RN: NULL,"1-(4-Chlorophenyl)-3-[4-methyl-2-(2-thienyl)-1,3-thiazol-5-yl]urea",CC1=C(SC(=N1)C2=CC=CS2)NC(=O)NC3=CC=C(C=C3)Cl,"InChI=1S/C15H12ClN3OS2/c1-9-13(22-14(17-9)12-3-2-8-21-12)19-15(20)18-11-6-4-10(16)5-7-11/h2-8H,1H3,(H2,18,19,20)",SAOMAGDAEMIKQP-UHFFFAOYSA-N,C15H12ClN3OS2,349.0110,-,-,Compound_6847,Spectra_6847
6848,NULL,CAS_RN: NULL,"2-[5-(4-Chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide",CN1C(=CN=C1SCC(=O)NC2=CC(=CC(=C2)Cl)Cl)C3=CC=C(C=C3)Cl,"InChI=1S/C18H14Cl3N3OS/c1-24-16(11-2-4-12(19)5-3-11)9-22-18(24)26-10-17(25)23-15-7-13(20)6-14(21)8-15/h2-9H,10H2,1H3,(H,23,25)",GRLIURFAEPMWRV-UHFFFAOYSA-N,C18H14Cl3N3OS,424.9923,-,-,Compound_6848,Spectra_6848
6849,NULL,CAS_RN: NULL,"2-[(4-Amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide",CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC=NC(=N2)N,"InChI=1S/C14H17N5OS/c1-9(2)10-3-5-11(6-4-10)18-12(20)7-21-14-17-8-16-13(15)19-14/h3-6,8-9H,7H2,1-2H3,(H,18,20)(H2,15,16,17,19)",KHZKQWYOPVDONN-UHFFFAOYSA-N,C14H17N5OS,303.1154,-,-,Compound_6849,Spectra_6849
6850,35891-70-4,CAS_RN: 35891-70-4,Myriocin,CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O,"InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1",ZZIKIHCNFWXKDY-GNTQXERDSA-N,C21H39NO6,401.2777,DTXSID9046360,DTXSID9046360,Compound_6850,Spectra_6850
6851,NULL,CAS_RN: NULL,"3-(2-Ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione",CCN1C(=CC(=N1)C)C2=NNC(=S)N2CCCOC,"InChI=1S/C12H19N5OS/c1-4-17-10(8-9(2)15-17)11-13-14-12(19)16(11)6-5-7-18-3/h8H,4-7H2,1-3H3,(H,14,19)",SUCBRXJAFNTURM-UHFFFAOYSA-N,C12H19N5OS,281.1310,-,-,Compound_6851,Spectra_6851
6852,NULL,CAS_RN: NULL,"8,11,14-Eicosatrienoic acid ethyl ester",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC,"InChI=1S/C22H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12,14-15H,3-7,10,13,16-21H2,1-2H3/b9-8-,12-11-,15-14-",XJXHWCQMUAZGAN-ORZIMQNZSA-N,C22H38O2,334.2872,-,-,Compound_6852,Spectra_6852
6853,NULL,CAS_RN: NULL,5-Chloro-1-ethyl-1H-benzimidazole-2-thiol,CCN1C2=C(C=C(C=C2)Cl)NC1=S,"InChI=1S/C9H9ClN2S/c1-2-12-8-4-3-6(10)5-7(8)11-9(12)13/h3-5H,2H2,1H3,(H,11,13)",OPMZGSYBJXINHP-UHFFFAOYSA-N,C9H9ClN2S,212.0175,-,-,Compound_6853,Spectra_6853
6854,NULL,CAS_RN: NULL,[[1-Amino-2-(1-methylimidazol-2-yl)sulfanylethylidene]amino] N-propan-2-ylcarbamate,CC(C)NC(=O)O/N=C(\CSC1=NC=CN1C)/N,"InChI=1S/C10H17N5O2S/c1-7(2)13-10(16)17-14-8(11)6-18-9-12-4-5-15(9)3/h4-5,7H,6H2,1-3H3,(H2,11,14)(H,13,16)",WRFUKYQLZYMGBE-UHFFFAOYSA-N,C10H17N5O2S,271.1103,-,-,Compound_6854,Spectra_6854
6855,NULL,CAS_RN: NULL,"2-(methylthio)-5-[({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)thio]-1,3,4-thiadiazole",CSC1=NN=C(S1)SCC2=CSC(=N2)C3=CC=C(C=C3)C(F)(F)F,"InChI=1S/C14H10F3N3S4/c1-21-12-19-20-13(24-12)23-7-10-6-22-11(18-10)8-2-4-9(5-3-8)14(15,16)17/h2-6H,7H2,1H3",FZEDNIPXDXEDBB-UHFFFAOYSA-N,C14H10F3N3S4,404.9710,-,-,Compound_6855,Spectra_6855
6856,NULL,CAS_RN: NULL,"6-(methoxymethyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol",CC1=NC(=CS1)C2=NC(=O)C=C(N2)COC,"InChI=1S/C10H11N3O2S/c1-6-11-8(5-16-6)10-12-7(4-15-2)3-9(14)13-10/h3,5H,4H2,1-2H3,(H,12,13,14)",QSTGZLCZEQENNA-UHFFFAOYSA-N,C10H11N3O2S,237.0572,-,-,Compound_6856,Spectra_6856
6857,NULL,CAS_RN: NULL,"N-(4-Isopropylphenyl)-2-{[4-(2'-methyl-2,4'-bi-1,3-thiazol-4-yl)-2-pyrimidinyl]sulfanyl}acetamide",CC1=NC(=CS1)C2=NC(=CS2)C3=NC(=NC=C3)SCC(=O)NC4=CC=C(C=C4)C(C)C,"InChI=1S/C22H21N5OS3/c1-13(2)15-4-6-16(7-5-15)25-20(28)12-31-22-23-9-8-17(27-22)18-10-30-21(26-18)19-11-29-14(3)24-19/h4-11,13H,12H2,1-3H3,(H,25,28)",IFMDZGFAUPAEQX-UHFFFAOYSA-N,C22H21N5OS3,467.0908,-,-,Compound_6857,Spectra_6857
6858,NULL,CAS_RN: NULL,"2,6-dimethyl-5-(4-methylphenoxy)pyrimidin-4-ol",CC1=CC=C(C=C1)OC2=C(NC(=NC2=O)C)C,"InChI=1S/C13H14N2O2/c1-8-4-6-11(7-5-8)17-12-9(2)14-10(3)15-13(12)16/h4-7H,1-3H3,(H,14,15,16)",HMZSAPINSHBUFQ-UHFFFAOYSA-N,C13H14N2O2,230.1055,-,-,Compound_6858,Spectra_6858
6859,506-26-3,CAS_RN: 506-26-3,gamma-Linolenic acid,CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",VZCCETWTMQHEPK-QNEBEIHSSA-N,C18H30O2,278.2246,DTXSID7046170,DTXSID7046170,Compound_6859,Spectra_6859
6860,NULL,CAS_RN: NULL,"2-{[4-(tert-butyl)phenoxy]methyl}-6-[(2-chlorophenyl)imino]-3,6-dihydropyrimidin-4-ol",CC(C)(C)C1=CC=C(C=C1)OCC2=NC(=O)C=C(N2)NC3=CC=CC=C3Cl,"InChI=1S/C21H22ClN3O2/c1-21(2,3)14-8-10-15(11-9-14)27-13-19-24-18(12-20(26)25-19)23-17-7-5-4-6-16(17)22/h4-12H,13H2,1-3H3,(H2,23,24,25,26)",RKVMQPKSSYXHJR-UHFFFAOYSA-N,C21H22ClN3O2,383.1401,-,-,Compound_6860,Spectra_6860
6861,NULL,CAS_RN: NULL,"3-chloro-2-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine",CC1=C(C(=NN1C2=C(C=C(C=N2)C(F)(F)F)Cl)C)SC3=CC=C(C=C3)Cl,"InChI=1S/C17H12Cl2F3N3S/c1-9-15(26-13-5-3-12(18)4-6-13)10(2)25(24-9)16-14(19)7-11(8-23-16)17(20,21)22/h3-8H,1-2H3",IVZTTXMSHBTCTA-UHFFFAOYSA-N,C17H12Cl2F3N3S,417.0081,-,-,Compound_6861,Spectra_6861
6862,NULL,CAS_RN: NULL,"1-[(4-chlorophenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile",CC1=CC(=C(C(=O)N1CC2=CC=C(C=C2)Cl)C#N)C,"InChI=1S/C15H13ClN2O/c1-10-7-11(2)18(15(19)14(10)8-17)9-12-3-5-13(16)6-4-12/h3-7H,9H2,1-2H3",PQBRWVPFQZTYGV-UHFFFAOYSA-N,C15H13ClN2O,272.0716,-,-,Compound_6862,Spectra_6862
6863,607-80-7,CAS_RN: 607-80-7,Sesamin,C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6,"InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1",PEYUIKBAABKQKQ-AFHBHXEDSA-N,C20H18O6,354.1103,DTXSID80231219,DTXSID80231219,Compound_6863,Spectra_6863
6864,526-07-8,CAS_RN: 526-07-8,Sesamolin,C1[C@H]2[C@H](CO[C@@H]2OC3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6,"InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1",ZZMNWJVJUKMZJY-AFHBHXEDSA-N,C20H18O7,370.1053,DTXSID90878472,DTXSID90878472,Compound_6864,Spectra_6864
6865,463-40-1,CAS_RN: 463-40-1,Linolenic acid,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",DTOSIQBPPRVQHS-PDBXOOCHSA-N,C18H30O2,278.2246,DTXSID7025506,DTXSID7025506,Compound_6865,Spectra_6865
6866,NULL,CAS_RN: NULL,6-[4-(4-chlorobenzoyl)piperazin-1-yl]pyridine-3-carbonitrile,C1CN(CCN1C2=NC=C(C=C2)C#N)C(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C17H15ClN4O/c18-15-4-2-14(3-5-15)17(23)22-9-7-21(8-10-22)16-6-1-13(11-19)12-20-16/h1-6,12H,7-10H2",KQIJQVIYNZPUBJ-UHFFFAOYSA-N,C17H15ClN4O,326.0934,-,-,Compound_6866,Spectra_6866
6867,NULL,CAS_RN: NULL,"Ethyl N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioylamino)carbamate",CCOC(=O)NNC(=S)NC1=CC2=C(C=C1)OCCO2,"InChI=1S/C12H15N3O4S/c1-2-17-12(16)15-14-11(20)13-8-3-4-9-10(7-8)19-6-5-18-9/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H2,13,14,20)",IPIBPGGPPDWCGT-UHFFFAOYSA-N,C12H15N3O4S,297.0783,-,-,Compound_6867,Spectra_6867
6868,288862-89-5,CAS_RN: 288862-89-5,"1-Oxazolo[4,5-b]pyridin-2-yl-9-octadecyn-1-one",CCCCCCCCC#CCCCCCCCC(=O)C1=NC2=C(O1)C=CC=N2,"InChI=1S/C24H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(27)24-26-23-22(28-24)19-17-20-25-23/h17,19-20H,2-8,11-16,18H2,1H3",DBMKKVSGBYKSFI-UHFFFAOYSA-N,C24H34N2O2,382.2620,DTXSID50433602,DTXSID50433602,Compound_6868,Spectra_6868
6869,23441-75-0,CAS_RN: 23441-75-0,4-Phenylquinazolin-2(1H)-one,C1=CC=C(C=C1)C2=NC(=O)NC3=CC=CC=C32,"InChI=1S/C14H10N2O/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)",FHUBTSLLILWICW-UHFFFAOYSA-N,C14H10N2O,222.0793,DTXSID70177995,DTXSID70177995,Compound_6869,Spectra_6869
6870,57664-96-7,CAS_RN: 57664-96-7,Noroxycodone,COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4)[C@@H](O2)C(=O)CC5)O)C=C1,"InChI=1S/C17H19NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,12,15,18,20H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1",RIKMCJUNPCRFMW-ISWURRPUSA-N,C17H19NO4,301.1314,DTXSID60973261,DTXSID60973261,Compound_6870,Spectra_6870
6871,NULL,CAS_RN: NULL,N-{[1-(4-Fluorobenzyl)-1H-indazol-3-yl]carbonyl}-L-valine,CC(C)[C@@H](C(=O)O)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,"InChI=1S/C20H20FN3O3/c1-12(2)17(20(26)27)22-19(25)18-15-5-3-4-6-16(15)24(23-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H,22,25)(H,26,27)/t17-/m0/s1",XWTKFXNTAUXIRK-KRWDZBQOSA-N,C20H20FN3O3,369.1489,-,-,Compound_6871,Spectra_6871
6872,NULL,CAS_RN: NULL,5-(3-{[(2S)-1-Methoxy-3-methyl-1-oxo-2-butanyl]carbamoyl}-1H-indazol-1-yl)pentanoic acid,CC(C)[C@@H](C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCC(=O)O,"InChI=1S/C19H25N3O5/c1-12(2)16(19(26)27-3)20-18(25)17-13-8-4-5-9-14(13)22(21-17)11-7-6-10-15(23)24/h4-5,8-9,12,16H,6-7,10-11H2,1-3H3,(H,20,25)(H,23,24)/t16-/m0/s1",PHUYBCJFBMJODK-INIZCTEOSA-N,C19H25N3O5,375.1794,-,-,Compound_6872,Spectra_6872
6873,NULL,CAS_RN: NULL,"N-(5Z,8Z,11Z-Eicosatrienoyl)-ethanolamine",CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)NCCO,"InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h9-10,12-13,15-16,24H,2-8,11,14,17-21H2,1H3,(H,23,25)/b10-9-,13-12-,16-15-",YKGQBEGMUSSPFY-YOILPLPUSA-N,C22H39NO2,349.2981,-,-,Compound_6873,Spectra_6873
6874,14602-39-2,CAS_RN: 14602-39-2,"cis-5,8,11-Eicosatrienoic acid methyl ester",CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC,"InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3/b11-10-,14-13-,17-16-",AESHPAQQBZWZMS-NWFXIAEYSA-N,C21H36O2,320.2715,-,-,Compound_6874,Spectra_6874
6875,NULL,CAS_RN: NULL,3-(p-Fluorobenzoyloxy)tropane,CN1C2CCC1CC(C2)OC(=O)C3=CC=C(C=C3)F,"InChI=1S/C15H18FNO2/c1-17-12-6-7-13(17)9-14(8-12)19-15(18)10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3",YXDFSLSXLYAAPF-UHFFFAOYSA-N,C15H18FNO2,263.1322,-,-,Compound_6875,Spectra_6875
6876,2091-27-2,CAS_RN: 2091-27-2,"11,14,17-Eicosatrienoic acid",CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O,"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-",AHANXAKGNAKFSK-PDBXOOCHSA-N,C20H34O2,306.2559,DTXSID60920492,DTXSID60920492,Compound_6876,Spectra_6876
6877,2734-47-6,CAS_RN: 2734-47-6,"cis-5,8,11,14,17-Eicosapentaenoic acid methyl ester",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC,"InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-",QWDCYFDDFPWISL-JEBPEJKESA-N,C21H32O2,316.2402,-,-,Compound_6877,Spectra_6877
6878,NULL,CAS_RN: NULL,N~2~-{[1-(Cyclohexylmethyl)-5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbonyl}-L-valinamide,CC(C)[C@@H](C(=O)N)NC(=O)C1=NN(C(=C1)C2=CC=C(C=C2)F)CC3CCCCC3,"InChI=1S/C22H29FN4O2/c1-14(2)20(21(24)28)25-22(29)18-12-19(16-8-10-17(23)11-9-16)27(26-18)13-15-6-4-3-5-7-15/h8-12,14-15,20H,3-7,13H2,1-2H3,(H2,24,28)(H,25,29)/t20-/m0/s1",XMZXGVYPIIOHAQ-FQEVSTJZSA-N,C22H29FN4O2,400.2275,-,-,Compound_6878,Spectra_6878
6879,NULL,CAS_RN: NULL,4-Methoxy-3-nitro-N-[[3-(pentanoylamino)phenyl]carbamothioyl]benzamide,CCCCC(=O)NC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-],"InChI=1S/C20H22N4O5S/c1-3-4-8-18(25)21-14-6-5-7-15(12-14)22-20(30)23-19(26)13-9-10-17(29-2)16(11-13)24(27)28/h5-7,9-12H,3-4,8H2,1-2H3,(H,21,25)(H2,22,23,26,30)",AZTOPIOBQBIRKU-UHFFFAOYSA-N,C20H22N4O5S,430.1311,-,-,Compound_6879,Spectra_6879
6880,NULL,CAS_RN: NULL,Arachidoyl glycine,CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O,"InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)",MUNNIYAZGQGMQR-UHFFFAOYSA-N,C22H43NO3,369.3243,-,-,Compound_6880,Spectra_6880
6881,NULL,CAS_RN: NULL,N-(2-aminophenyl)-2-[1-(4-chlorophenyl)-2-[(4-fluoro-N-methylanilino)methyl]imidazol-4-yl]acetamide,CN(CC1=NC(=CN1C2=CC=C(C=C2)Cl)CC(=O)NC3=CC=CC=C3N)C4=CC=C(C=C4)F,"InChI=1S/C25H23ClFN5O/c1-31(20-12-8-18(27)9-13-20)16-24-29-19(15-32(24)21-10-6-17(26)7-11-21)14-25(33)30-23-5-3-2-4-22(23)28/h2-13,15H,14,16,28H2,1H3,(H,30,33)",DXCGOEYZXKEUOU-UHFFFAOYSA-N,C25H23ClFN5O,463.1575,-,-,Compound_6881,Spectra_6881
6882,NULL,CAS_RN: NULL,"methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indole-3-carbonyl]amino]-3,3-dimethylbutanoate",CC(C)(C)[C@@H](C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,"InChI=1S/C23H25FN2O3/c1-23(2,3)20(22(28)29-4)25-21(27)18-14-26(19-8-6-5-7-17(18)19)13-15-9-11-16(24)12-10-15/h5-12,14,20H,13H2,1-4H3,(H,25,27)/t20-/m1/s1",RVAWIZIGOSKPBP-HXUWFJFHSA-N,C23H25FN2O3,396.1849,-,-,Compound_6882,Spectra_6882
6883,NULL,CAS_RN: NULL,N-(1-adamantyl)-1-(oxan-4-ylmethyl)indazole-3-carboxamide,C1COCCC1CN2C3=CC=CC=C3C(=N2)C(=O)NC45CC6CC(C4)CC(C6)C5,"InChI=1S/C24H31N3O2/c28-23(25-24-12-17-9-18(13-24)11-19(10-17)14-24)22-20-3-1-2-4-21(20)27(26-22)15-16-5-7-29-8-6-16/h1-4,16-19H,5-15H2,(H,25,28)",WFDRVDUEMGJILX-UHFFFAOYSA-N,C24H31N3O2,393.2416,-,-,Compound_6883,Spectra_6883
6884,NULL,CAS_RN: NULL,N~2~-{[1-(5-Fluoropentyl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-3-methylvalinamide,CC(C)(C)C(C(=O)N)NC(=O)c1cc(nn1CCCCCF)c2ccc(cc2)F,"InChI=1S/C21H28F2N4O2/c1-21(2,3)18(19(24)28)25-20(29)17-13-16(14-7-9-15(23)10-8-14)26-27(17)12-6-4-5-11-22/h7-10,13,18H,4-6,11-12H2,1-3H3,(H2,24,28)(H,25,29)",CMXMZASHZSECQV-UHFFFAOYSA-N,C21H28F2N4O2,406.2180,-,-,Compound_6884,Spectra_6884
6885,NULL,CAS_RN: NULL,[1-(5-Chloropentyl)-1H-indazol-3-yl](1-naphthyl)methanone,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=NN(C4=CC=CC=C43)CCCCCCl,"InChI=1S/C23H21ClN2O/c24-15-6-1-7-16-26-21-14-5-4-12-20(21)22(25-26)23(27)19-13-8-10-17-9-2-3-11-18(17)19/h2-5,8-14H,1,6-7,15-16H2",KLRDJQQYGMTILS-UHFFFAOYSA-N,C23H21ClN2O,376.1342,-,-,Compound_6885,Spectra_6885
6886,NULL,CAS_RN: NULL,"N-[(6Z,9Z,12Z,15Z)-6,9,12,15-Octadecatetraenoyl]glycine",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCC(=O)O,"InChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h3-4,6-7,9-10,12-13H,2,5,8,11,14-18H2,1H3,(H,21,22)(H,23,24)/b4-3-,7-6-,10-9-,13-12-",DSUOLDCTHRQBTI-LTKCOYKYSA-N,C20H31NO3,333.2304,-,-,Compound_6886,Spectra_6886
6887,NULL,CAS_RN: NULL,Adamantan-1-yl 1-pentyl-1H-indazole-3-carboxylate,CCCCCN1C2=CC=CC=C2C(=N1)C(=O)OC34CC5CC(C3)CC(C5)C4,"InChI=1S/C23H30N2O2/c1-2-3-6-9-25-20-8-5-4-7-19(20)21(24-25)22(26)27-23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3",KCCVWUAAHDXNNQ-UHFFFAOYSA-N,C23H30N2O2,366.2307,-,-,Compound_6887,Spectra_6887
6888,NULL,CAS_RN: NULL,1-adamantyl 1-(5-fluoropentyl)indazole-3-carboxylate,C1C2CC3CC1CC(C2)(C3)OC(=O)C4=NN(C5=CC=CC=C54)CCCCCF,"InChI=1S/C23H29FN2O2/c24-8-4-1-5-9-26-20-7-3-2-6-19(20)21(25-26)22(27)28-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2",FOBFXVSQNAVUMG-UHFFFAOYSA-N,C23H29FN2O2,384.2213,-,-,Compound_6888,Spectra_6888
6889,15302-18-8,CAS_RN: 15302-18-8,Formetorex,CC(CC1=CC=CC=C1)NC=O,"InChI=1S/C10H13NO/c1-9(11-8-12)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,11,12)",SGSYPSYCGPLSML-UHFFFAOYSA-N,C10H13NO,163.0997,DTXSID6046135,DTXSID6046135,Compound_6889,Spectra_6889
6890,NULL,CAS_RN: NULL,"1-(3,4-Dimethoxyphenyl)-N-((2-methoxyphenyl)methyl)propan-2-amine",CC(CC1=CC(=C(C=C1)OC)OC)NCC2=CC=CC=C2OC,"InChI=1S/C19H25NO3/c1-14(20-13-16-7-5-6-8-17(16)21-2)11-15-9-10-18(22-3)19(12-15)23-4/h5-10,12,14,20H,11,13H2,1-4H3",RKXGZUWEWZYDAS-UHFFFAOYSA-N,C19H25NO3,315.1834,-,-,Compound_6890,Spectra_6890
6891,NULL,CAS_RN: NULL,AB-FUBICA,CC(C)[C@@H](C(=O)N)NC(=O)C1=CN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,"InChI=1S/C21H22FN3O2/c1-13(2)19(20(23)26)24-21(27)17-12-25(18-6-4-3-5-16(17)18)11-14-7-9-15(22)10-8-14/h3-10,12-13,19H,11H2,1-2H3,(H2,23,26)(H,24,27)/t19-/m0/s1",KTVPQJSKKGZIEA-IBGZPJMESA-N,C21H22FN3O2,367.1696,-,-,Compound_6891,Spectra_6891
6892,NULL,CAS_RN: NULL,Docosahexaenoyl glycine,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(=O)O,"InChI=1S/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22H2,1H3,(H,25,26)(H,27,28)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-",BEYWKSIFICEQGH-KUBAVDMBSA-N,C24H35NO3,385.2617,-,-,Compound_6892,Spectra_6892
6893,2548-85-8,CAS_RN: 2548-85-8,Clupanodonic acid,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O,"InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-",YUFFSWGQGVEMMI-JLNKQSITSA-N,C22H34O2,330.2559,-,-,Compound_6893,Spectra_6893
6894,NULL,CAS_RN: NULL,AB-FUBICA,CC(C)[C@@H](C(=O)N)NC(=O)C1=CN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,"InChI=1S/C21H22FN3O2/c1-13(2)19(20(23)26)24-21(27)17-12-25(18-6-4-3-5-16(17)18)11-14-7-9-15(22)10-8-14/h3-10,12-13,19H,11H2,1-2H3,(H2,23,26)(H,24,27)/t19-/m0/s1",KTVPQJSKKGZIEA-IBGZPJMESA-N,C21H22FN3O2,367.1696,-,-,Compound_6894,Spectra_6894
6895,61-51-8,CAS_RN: 61-51-8,"N,N-Diethyltryptamine",CCN(CC)CCC1=CNC2=CC=CC=C21,"InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3",LSSUMOWDTKZHHT-UHFFFAOYSA-N,C14H20N2,216.1626,DTXSID9052763,DTXSID9052763,Compound_6895,Spectra_6895
6896,32231-06-4,CAS_RN: 32231-06-4,1-Piperonylpiperazine,C1CN(CCN1)CC2=CC3=C(C=C2)OCO3,"InChI=1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2",NBOOZXVYXHATOW-UHFFFAOYSA-N,C12H16N2O2,220.1212,DTXSID70185994,DTXSID70185994,Compound_6896,Spectra_6896
6897,31450-14-3,CAS_RN: 31450-14-3,gamma-Linolenic acid ethyl ester,CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC,"InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12,14-15H,3-7,10,13,16-19H2,1-2H3/b9-8-,12-11-,15-14-",MJLYTDAIYLGSRZ-ORZIMQNZSA-N,C20H34O2,306.2559,-,-,Compound_6897,Spectra_6897
6898,NULL,CAS_RN: NULL,1-[(4-fluorophenyl)methyl]indole-3-carboxylic acid,C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)F)C(=O)O,"InChI=1S/C16H12FNO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,10H,9H2,(H,19,20)",MRLLPLNNVZERDA-UHFFFAOYSA-N,C16H12FNO2,269.0852,-,-,Compound_6898,Spectra_6898
6899,NULL,CAS_RN: NULL,dimethyl-[methyl-(2-phenylethyl)-trimethylsilyloxysilyl]oxy-trimethylsilyloxysilane,C[Si](C)(C)O[Si](C)(C)O[Si](C)(CCC1=CC=CC=C1)O[Si](C)(C)C,"InChI=1S/C17H36O3Si4/c1-21(2,3)18-23(7,8)20-24(9,19-22(4,5)6)16-15-17-13-11-10-12-14-17/h10-14H,15-16H2,1-9H3",MIGKHKIKNPKTCC-UHFFFAOYSA-N,C17H36O3Si4,400.1742,-,-,Compound_6899,Spectra_6899
6900,60-33-3,CAS_RN: 60-33-3,Linoelaidic acid,CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+",OYHQOLUKZRVURQ-AVQMFFATSA-N,C18H32O2,280.2402,DTXSID50897508,DTXSID50897508,Compound_6900,Spectra_6900
6901,63886-94-2,CAS_RN: 63886-94-2,N-{[1-(Dimethylamino)cyclohexyl]methyl}benzamide,CN(C)C1(CCCCC1)CNC(=O)C2=CC=CC=C2,"InChI=1S/C16H24N2O/c1-18(2)16(11-7-4-8-12-16)13-17-15(19)14-9-5-3-6-10-14/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,17,19)",GMBMAHMMQCNOGV-UHFFFAOYSA-N,C16H24N2O,260.1889,-,-,Compound_6901,Spectra_6901
6902,NULL,CAS_RN: NULL,WTOAYCRIVUCNNR-UHFFFAOYSA-N,C1CCC(CC1)(CNC(=O)C2=CC(=C(C=C2)Cl)Cl)N3CCCCC3,"InChI=1S/C19H26Cl2N2O/c20-16-8-7-15(13-17(16)21)18(24)22-14-19(9-3-1-4-10-19)23-11-5-2-6-12-23/h7-8,13H,1-6,9-12,14H2,(H,22,24)",WTOAYCRIVUCNNR-UHFFFAOYSA-N,C19H26Cl2N2O,368.1422,-,-,Compound_6902,Spectra_6902
6903,2420-56-6,CAS_RN: 2420-56-6,"(10E,12Z)-Octadeca-10,12-dienoic acid",CCCCC/C=C\C=C\CCCCCCCCC(=O)O,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+",GKJZMAHZJGSBKD-NMMTYZSQSA-N,C18H32O2,280.2402,DTXSID0040628,DTXSID0040628,Compound_6903,Spectra_6903
6904,2733-88-2,CAS_RN: 2733-88-2,Methyl nervonate,CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC,"InChI=1S/C25H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h10-11H,3-9,12-24H2,1-2H3/b11-10-",AINIZSBLAFHZCP-KHPPLWFESA-N,C25H48O2,380.3654,-,-,Compound_6904,Spectra_6904
6905,2540-56-9,CAS_RN: 2540-56-9,Bovinic acid,CCCCCC/C=C/C=C\CCCCCCCC(=O)O,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-",JBYXPOFIGCOSSB-GOJKSUSPSA-N,C18H32O2,280.2402,DTXSID1041003,DTXSID1041003,Compound_6905,Spectra_6905
6906,NULL,CAS_RN: NULL,"3,4-Dichloro-N-{[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl}benzamide",CN1CCN(CC1)C2(CCCCC2)CNC(=O)C3=CC(=C(C=C3)Cl)Cl,"InChI=1S/C19H27Cl2N3O/c1-23-9-11-24(12-10-23)19(7-3-2-4-8-19)14-22-18(25)15-5-6-16(20)17(21)13-15/h5-6,13H,2-4,7-12,14H2,1H3,(H,22,25)",RIVJZGXJJBBWIJ-UHFFFAOYSA-N,C19H27Cl2N3O,383.1531,-,-,Compound_6906,Spectra_6906
6907,NULL,CAS_RN: NULL,N-phenyl-N-piperidin-4-ylfuran-2-carboxamide,C1CNCCC1N(C2=CC=CC=C2)C(=O)C3=CC=CO3,"InChI=1S/C16H18N2O2/c19-16(15-7-4-12-20-15)18(13-5-2-1-3-6-13)14-8-10-17-11-9-14/h1-7,12,14,17H,8-11H2",DDSUGTXSJFAMIM-UHFFFAOYSA-N,C16H18N2O2,270.1368,-,-,Compound_6907,Spectra_6907
6908,NULL,CAS_RN: NULL,N-(3-Fluorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]butanamide,CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC(=CC=C3)F,"InChI=1S/C23H29FN2O/c1-2-7-23(27)26(22-11-6-10-20(24)18-22)21-13-16-25(17-14-21)15-12-19-8-4-3-5-9-19/h3-6,8-11,18,21H,2,7,12-17H2,1H3",BSGQPGPNNBBEEQ-UHFFFAOYSA-N,C23H29FN2O,368.2264,-,-,Compound_6908,Spectra_6908
6909,2566-89-4,CAS_RN: 2566-89-4,Methyl arachidonate,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC,"InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13-,17-16-",OFIDNKMQBYGNIW-ZKWNWVNESA-N,C21H34O2,318.2559,-,-,Compound_6909,Spectra_6909
6910,3913-63-1,CAS_RN: 3913-63-1,Methyl palmitelaidate,CCCCCC/C=C/CCCCCCCC(=O)OC,"InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8+",IZFGRAGOVZCUFB-CMDGGOBGSA-N,C17H32O2,268.2402,-,-,Compound_6910,Spectra_6910
6911,373-49-9,CAS_RN: 373-49-9,9-Hexadecenoic acid,CCCCCC/C=C/CCCCCCCC(=O)O,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+",SECPZKHBENQXJG-BQYQJAHWSA-N,C16H30O2,254.2246,DTXSID7021603,DTXSID7021603,Compound_6911,Spectra_6911
6912,NULL,CAS_RN: NULL,"2,3,6,9,10,13-hexamethyl-5,7,12,14-tetramethylidene-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene",CC1=C2C(=C)N(C(=C)C3=C(C(=C4C(=C)N(C(=C)C(=C1C)C4=C23)C)C)C)C,"InChI=1S/C24H26N2/c1-11-12(2)20-16(6)26(10)18(8)22-14(4)13(3)21-17(7)25(9)15(5)19(11)23(21)24(20)22/h5-8H2,1-4,9-10H3",UCSLDKSDCRDKSQ-UHFFFAOYSA-N,C24H26N2,342.2096,-,-,Compound_6912,Spectra_6912
6913,1354631-24-5,CAS_RN: 1354631-24-5,(1-(5-Fluoropentyl)-1H-indol-3-yl)(4-methylnaphthalen-1-yl)methanone,CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF,"InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3",IGBHZHCGWLHBAE-UHFFFAOYSA-N,C25H24FNO,373.1842,DTXSID20159387,DTXSID20159387,Compound_6913,Spectra_6913
6914,NULL,CAS_RN: NULL,"1-(1,3-Benzodioxol-5-yl)-2-(benzylamino)-1-propanone",CC(C(=O)C1=CC2=C(C=C1)OCO2)NCC3=CC=CC=C3,"InChI=1S/C17H17NO3/c1-12(18-10-13-5-3-2-4-6-13)17(19)14-7-8-15-16(9-14)21-11-20-15/h2-9,12,18H,10-11H2,1H3",KRNIYOJEASBDDP-UHFFFAOYSA-N,C17H17NO3,283.1208,-,-,Compound_6914,Spectra_6914
6915,NULL,CAS_RN: NULL,5-CHLORO-AB-PINACA,CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCCl,"InChI=1S/C18H25ClN4O2/c1-12(2)15(17(20)24)21-18(25)16-13-8-4-5-9-14(13)23(22-16)11-7-3-6-10-19/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H2,20,24)(H,21,25)",VUPMALPMUYUYES-UHFFFAOYSA-N,C18H25ClN4O2,364.1666,-,-,Compound_6915,Spectra_6915
6916,NULL,CAS_RN: NULL,6-[2-(Ethylamino)propyl]benzofuran,CCNC(C)CC1=CC2=C(C=C1)C=CO2,"InChI=1S/C13H17NO/c1-3-14-10(2)8-11-4-5-12-6-7-15-13(12)9-11/h4-7,9-10,14H,3,8H2,1-2H3",MIRNYUKRRZFBOI-UHFFFAOYSA-N,C13H17NO,203.1310,DTXSID001010103,DTXSID001010103,Compound_6916,Spectra_6916
6917,1191-85-1,CAS_RN: 1191-85-1,"5,8,11,14-Eicosatetraynoic acid",CCCCCC#CCC#CCC#CCC#CCCCC(=O)O,"InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)",MGLDCXPLYOWQRP-UHFFFAOYSA-N,C20H24O2,296.1776,DTXSID20152318,DTXSID20152318,Compound_6917,Spectra_6917
6918,NULL,CAS_RN: NULL,"3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[3-(piperidin-1-ium-1-ylmethyl)phenyl]propanamide",C1CC[NH+](CC1)CC2=CC(=CC=C2)NC(=O)CCN3C4=C(C=C(C=C4)Cl)OC3=O,"InChI=1S/C22H24ClN3O3/c23-17-7-8-19-20(14-17)29-22(28)26(19)12-9-21(27)24-18-6-4-5-16(13-18)15-25-10-2-1-3-11-25/h4-8,13-14H,1-3,9-12,15H2,(H,24,27)/p+1",UYYBTOPWHBQLRY-UHFFFAOYSA-O,C22H25ClN3O3,414.1584,-,-,Compound_6918,Spectra_6918
6919,NULL,CAS_RN: NULL,1-(1-Benzofuran-4-yl)-N-methyl-2-propanamine,CC(CC1=C2C=COC2=CC=C1)NC,"InChI=1S/C12H15NO/c1-9(13-2)8-10-4-3-5-12-11(10)6-7-14-12/h3-7,9,13H,8H2,1-2H3",FTXAAPPHMKXGSC-UHFFFAOYSA-N,C12H15NO,189.1154,-,-,Compound_6919,Spectra_6919
6920,NULL,CAS_RN: NULL,"methyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carboximidothioate",CSC1=NN(C(=N1)N)C(=N)SC,"InChI=1S/C5H9N5S2/c1-11-4(7)10-3(6)8-5(9-10)12-2/h7H,1-2H3,(H2,6,8,9)",LPOCJXOCUBNJPG-UHFFFAOYSA-N,C5H9N5S2,203.0299,-,-,Compound_6920,Spectra_6920
6921,NULL,CAS_RN: NULL,"5-methyl-1-(1,3,5-trimethylpyrazol-4-yl)triazole",CC1=CN=NN1C2=C(N(N=C2C)C)C,"InChI=1S/C9H13N5/c1-6-5-10-12-14(6)9-7(2)11-13(4)8(9)3/h5H,1-4H3",HMYPRNRPYXKLOU-UHFFFAOYSA-N,C9H13N5,191.1171,-,-,Compound_6921,Spectra_6921
6922,108698-02-8,CAS_RN: 108698-02-8,"Methyl 7,10,13,16,19-docosapentaenoate, (7Z,10Z,13Z,16Z,19Z)-",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC,"InChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-22H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-",PTFHIRHGARALFY-JEBPEJKESA-N,C23H36O2,344.2715,-,-,Compound_6922,Spectra_6922
6923,NULL,CAS_RN: NULL,bis(4-acetylphenyl) methanedisulfonate,CC(=O)C1=CC=C(C=C1)OS(=O)(=O)CS(=O)(=O)OC2=CC=C(C=C2)C(=O)C,"InChI=1S/C17H16O8S2/c1-12(18)14-3-7-16(8-4-14)24-26(20,21)11-27(22,23)25-17-9-5-15(6-10-17)13(2)19/h3-10H,11H2,1-2H3",VXRNREOYAATZGC-UHFFFAOYSA-N,C17H16O8S2,412.0287,-,-,Compound_6923,Spectra_6923
6924,NULL,CAS_RN: NULL,(9Z)-9-Octadecen-17-ynoic acid,C#CCCCCCC/C=C\CCCCCCCC(=O)O,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1,9-10H,3-8,11-17H2,(H,19,20)/b10-9-",GUWNXWGQBCLLBN-KTKRTIGZSA-N,C18H30O2,278.2246,-,-,Compound_6924,Spectra_6924
6925,NULL,CAS_RN: NULL,"(2,4-dichlorophenyl)-[5-[5-(2,4-difluorophenyl)furan-2-yl]pyrazol-1-yl]methanone",C1=CC(=C(C=C1F)F)C2=CC=C(O2)C3=CC=NN3C(=O)C4=C(C=C(C=C4)Cl)Cl,InChI=1S/C20H10Cl2F2N2O2/c21-11-1-3-13(15(22)9-11)20(27)26-17(7-8-25-26)19-6-5-18(28-19)14-4-2-12(23)10-16(14)24/h1-10H,TZVZCGFXLUXWGY-UHFFFAOYSA-N,C20H10Cl2F2N2O2,418.0087,-,-,Compound_6925,Spectra_6925
6926,NULL,CAS_RN: NULL,"N,N-Diethyl-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide",CCN(CC)S(=O)(=O)C1=CC=C(S1)C2=CSC(=N2)C,"InChI=1S/C12H16N2O2S3/c1-4-14(5-2)19(15,16)12-7-6-11(18-12)10-8-17-9(3)13-10/h6-8H,4-5H2,1-3H3",HVRFPORBSGWKPR-UHFFFAOYSA-N,C12H16N2O2S3,316.0374,-,-,Compound_6926,Spectra_6926
6927,NULL,CAS_RN: NULL,"2,2-dimethyl-5-[[2-[4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]-1,3-dioxane-4,6-dione",CC1(OC(=O)C(=CNNC2=CC=C(C=C2)C(F)(F)F)C(=O)O1)C,"InChI=1S/C14H13F3N2O4/c1-13(2)22-11(20)10(12(21)23-13)7-18-19-9-5-3-8(4-6-9)14(15,16)17/h3-7,18-19H,1-2H3",PHBYEPGTVFYUJU-UHFFFAOYSA-N,C14H13F3N2O4,330.0827,-,-,Compound_6927,Spectra_6927
6928,NULL,CAS_RN: NULL,"2-[3-({5-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1,3,4-oxadiazol-2-yl}thio)propyl]-1H-isoindole-1,3(2H)-dione",CC1=C(C=CC(=N1)C(F)(F)F)C2=NN=C(O2)SCCCN3C(=O)C4=CC=CC=C4C3=O,"InChI=1S/C20H15F3N4O3S/c1-11-12(7-8-15(24-11)20(21,22)23)16-25-26-19(30-16)31-10-4-9-27-17(28)13-5-2-3-6-14(13)18(27)29/h2-3,5-8H,4,9-10H2,1H3",AZCCNYRCFGTZNL-UHFFFAOYSA-N,C20H15F3N4O3S,448.0817,-,-,Compound_6928,Spectra_6928
6929,NULL,CAS_RN: NULL,1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCCN2CCN(CC2)CC3=C(C=CC=C3Cl)F,"InChI=1S/C22H28ClFN4O3S/c1-17-6-8-18(9-7-17)32(30,31)26-22(29)25-10-3-11-27-12-14-28(15-13-27)16-19-20(23)4-2-5-21(19)24/h2,4-9H,3,10-16H2,1H3,(H2,25,26,29)",CNFVBQPWCKMJSS-UHFFFAOYSA-N,C22H28ClFN4O3S,482.1555,-,-,Compound_6929,Spectra_6929
6930,NULL,CAS_RN: NULL,"methyl 2-[(2,4-dichlorophenyl)iminomethyl]-4-methoxy-3-oxobutanoate",COCC(=O)C(C=NC1=C(C=C(C=C1)Cl)Cl)C(=O)OC,"InChI=1S/C13H13Cl2NO4/c1-19-7-12(17)9(13(18)20-2)6-16-11-4-3-8(14)5-10(11)15/h3-6,9H,7H2,1-2H3",VGTIGDOMAOXYGN-UHFFFAOYSA-N,C13H13Cl2NO4,317.0222,-,-,Compound_6930,Spectra_6930
6931,NULL,CAS_RN: NULL,3-(benzylamino)-5-(4-chlorophenyl)cyclohex-2-en-1-one,C1C(CC(=O)C=C1NCC2=CC=CC=C2)C3=CC=C(C=C3)Cl,"InChI=1S/C19H18ClNO/c20-17-8-6-15(7-9-17)16-10-18(12-19(22)11-16)21-13-14-4-2-1-3-5-14/h1-9,12,16,21H,10-11,13H2",VCMYAMGOMKBIBC-UHFFFAOYSA-N,C19H18ClNO,311.1077,-,-,Compound_6931,Spectra_6931
6932,NULL,CAS_RN: NULL,"1-[2-(2-Chlorophenyl)-5-pyridin-3-yl-2H-1,3,4-oxadiazol-3-yl]ethanone",CC(=O)N1C(OC(=N1)C2=CN=CC=C2)C3=CC=CC=C3Cl,"InChI=1S/C15H12ClN3O2/c1-10(20)19-15(12-6-2-3-7-13(12)16)21-14(18-19)11-5-4-8-17-9-11/h2-9,15H,1H3",AHZPLNVIFLTGLU-UHFFFAOYSA-N,C15H12ClN3O2,301.0618,-,-,Compound_6932,Spectra_6932
6933,339069-69-1,CAS_RN: 339069-69-1,methyl 2-[(hydroxyamino)methylideneamino]benzoate,COC(=O)C1=CC=CC=C1N=CNO,"InChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-3-5-8(7)10-6-11-13/h2-6,13H,1H3,(H,10,11)",BHQDJWWRSBFBNM-UHFFFAOYSA-N,C9H10N2O3,194.0691,-,-,Compound_6933,Spectra_6933
6934,26832-96-2,CAS_RN: 26832-96-2,Diethyl 2-[(4-fluoroanilino)methylene]malonate,CCOC(=O)C(=CNC1=CC=C(C=C1)F)C(=O)OCC,"InChI=1S/C14H16FNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11/h5-9,16H,3-4H2,1-2H3",UKOQPGUZNBTTLG-UHFFFAOYSA-N,C14H16FNO4,281.1063,DTXSID00344299,DTXSID00344299,Compound_6934,Spectra_6934
6935,NULL,CAS_RN: NULL,"1-(2-chloro-4-methylphenyl)-3-(2,4,6-triethylphenyl)thiourea",CCC1=CC(=C(C(=C1)CC)NC(=S)NC2=C(C=C(C=C2)C)Cl)CC,"InChI=1S/C20H25ClN2S/c1-5-14-11-15(6-2)19(16(7-3)12-14)23-20(24)22-18-9-8-13(4)10-17(18)21/h8-12H,5-7H2,1-4H3,(H2,22,23,24)",DDIYJDLFYUPDKN-UHFFFAOYSA-N,C20H25ClN2S,360.1427,-,-,Compound_6935,Spectra_6935
6936,NULL,CAS_RN: NULL,"3-[2-(Butylamino)-2-oxoethyl]-5-methyl-N-(2-methylphenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide",CCCCNC(=O)CN1C=NC2=C(C1=O)C(=C(S2)C(=O)NC3=CC=CC=C3C)C,"InChI=1S/C21H24N4O3S/c1-4-5-10-22-16(26)11-25-12-23-20-17(21(25)28)14(3)18(29-20)19(27)24-15-9-7-6-8-13(15)2/h6-9,12H,4-5,10-11H2,1-3H3,(H,22,26)(H,24,27)",MBQZPPYGXMMRMC-UHFFFAOYSA-N,C21H24N4O3S,412.1569,-,-,Compound_6936,Spectra_6936
6937,NULL,CAS_RN: NULL,(E)-1-(3-Chloro-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one,CN(C)/C=C/C(=O)C1=C(C(=CC=C1)Cl)F,"InChI=1S/C11H11ClFNO/c1-14(2)7-6-10(15)8-4-3-5-9(12)11(8)13/h3-7H,1-2H3/b7-6+",KEPVCOAGSNBCGG-VOTSOKGWSA-N,C11H11ClFNO,227.0513,-,-,Compound_6937,Spectra_6937
6938,NULL,CAS_RN: NULL,"(2E,6E)-2,6-Bis(1,3-benzodioxol-5-ylmethylidene)cyclohexanone",C1C/C(=C\C2=CC3=C(OCO3)C=C2)/C(=O)/C(=C/C4=CC5=C(OCO5)C=C4)/C1,"InChI=1S/C22H18O5/c23-22-16(8-14-4-6-18-20(10-14)26-12-24-18)2-1-3-17(22)9-15-5-7-19-21(11-15)27-13-25-19/h4-11H,1-3,12-13H2/b16-8+,17-9+",FSKXKUGPSKOGHB-GONBZBRSSA-N,C22H18O5,362.1154,-,-,Compound_6938,Spectra_6938
6939,NULL,CAS_RN: NULL,N-(4-Oxo-2-sulfanylquinazolin-3(4H)-yl)furan-2-carboxamide,C1=CC=C2C(=C1)C(=O)N(C(=S)N2)NC(=O)C3=CC=CO3,"InChI=1S/C13H9N3O3S/c17-11(10-6-3-7-19-10)15-16-12(18)8-4-1-2-5-9(8)14-13(16)20/h1-7H,(H,14,20)(H,15,17)",PYFUSOILTNNAQY-UHFFFAOYSA-N,C13H9N3O3S,287.0365,-,-,Compound_6939,Spectra_6939
6940,18704-92-2,CAS_RN: 18704-92-2,N-(2-Carboxyphenyl)phenoxyacetamide,C1=CC=C(C=C1)OCC(=O)NC2=CC=CC=C2C(=O)O,"InChI=1S/C15H13NO4/c17-14(10-20-11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)",RKNMVALGNSLQQL-UHFFFAOYSA-N,C15H13NO4,271.0845,DTXSID50171976,DTXSID50171976,Compound_6940,Spectra_6940
6941,NULL,CAS_RN: NULL,"N-Ethyl-2-[(5R)-4-oxo-3-prop-2-enyl-2-(4-sulfamoylphenyl)imino-1,3-thiazolidin-5-yl]acetamide",CCNC(=O)C[C@@H]1C(=O)N(C(=NC2=CC=C(C=C2)S(=O)(=O)N)S1)CC=C,"InChI=1S/C16H20N4O4S2/c1-3-9-20-15(22)13(10-14(21)18-4-2)25-16(20)19-11-5-7-12(8-6-11)26(17,23)24/h3,5-8,13H,1,4,9-10H2,2H3,(H,18,21)(H2,17,23,24)/t13-/m1/s1",LKQITTCRZGCEME-CYBMUJFWSA-N,C16H20N4O4S2,396.0926,-,-,Compound_6941,Spectra_6941
6942,NULL,CAS_RN: NULL,2-{[(2Z)-2-(Hydroxyimino)-2-(4-nitrophenyl)ethyl]sulfanyl}benzoic acid,C1=CC=C(C(=C1)C(=O)O)SC/C(=N\O)/C2=CC=C(C=C2)[N+](=O)[O-],"InChI=1S/C15H12N2O5S/c18-15(19)12-3-1-2-4-14(12)23-9-13(16-20)10-5-7-11(8-6-10)17(21)22/h1-8,20H,9H2,(H,18,19)/b16-13+",AGTBVLFTNFMDTG-DTQAZKPQSA-N,C15H12N2O5S,332.0467,-,-,Compound_6942,Spectra_6942
6943,NULL,CAS_RN: NULL,"N-[3,5-Bis(trifluoromethyl)phenyl]-5-(2-phenoxypyridin-3-yl)-1,3,4-thiadiazol-2-amine",C1=CC=C(C=C1)OC2=C(C=CC=N2)C3=NN=C(S3)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F,"InChI=1S/C21H12F6N4OS/c22-20(23,24)12-9-13(21(25,26)27)11-14(10-12)29-19-31-30-18(33-19)16-7-4-8-28-17(16)32-15-5-2-1-3-6-15/h1-11H,(H,29,31)",GXBAHPWGRHWJEJ-UHFFFAOYSA-N,C21H12F6N4OS,482.0636,-,-,Compound_6943,Spectra_6943
6944,NULL,CAS_RN: NULL,"2,6-Dichloro-N-(2-pyridin-4-ylethylcarbamoyl)benzamide",C1=CC(=C(C(=C1)Cl)C(=O)NC(=O)NCCC2=CC=NC=C2)Cl,"InChI=1S/C15H13Cl2N3O2/c16-11-2-1-3-12(17)13(11)14(21)20-15(22)19-9-6-10-4-7-18-8-5-10/h1-5,7-8H,6,9H2,(H2,19,20,21,22)",GXEZISMNBNNCQX-UHFFFAOYSA-N,C15H13Cl2N3O2,337.0385,-,-,Compound_6944,Spectra_6944
6945,NULL,CAS_RN: NULL,"N-(2-Chloro-6-fluorobenzoyl)-1,3-thiazolidine-3-carboxamide",C1CSCN1C(=O)NC(=O)C2=C(C=CC=C2Cl)F,"InChI=1S/C11H10ClFN2O2S/c12-7-2-1-3-8(13)9(7)10(16)14-11(17)15-4-5-18-6-15/h1-3H,4-6H2,(H,14,16,17)",NXRYWVGDXZVDCR-UHFFFAOYSA-N,C11H10ClFN2O2S,288.0136,-,-,Compound_6945,Spectra_6945
6946,NULL,CAS_RN: NULL,"N-[2-(2,4-Dichlorophenoxy)phenyl]-3,4-dimethoxybenzenesulfonamide",COC1=C(C=C(C=C1)S(=O)(=O)NC2=CC=CC=C2OC3=C(C=C(C=C3)Cl)Cl)OC,"InChI=1S/C20H17Cl2NO5S/c1-26-19-10-8-14(12-20(19)27-2)29(24,25)23-16-5-3-4-6-18(16)28-17-9-7-13(21)11-15(17)22/h3-12,23H,1-2H3",YPBMBIJWYMAVLS-UHFFFAOYSA-N,C20H17Cl2NO5S,453.0204,-,-,Compound_6946,Spectra_6946
6947,NULL,CAS_RN: NULL,"3-(2-Chloro-6-fluorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-methylisoxazole-4-carboxamide",CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3=NN=C(S3)C4CC4,"InChI=1S/C16H12ClFN4O2S/c1-7-11(13(22-24-7)12-9(17)3-2-4-10(12)18)14(23)19-16-21-20-15(25-16)8-5-6-8/h2-4,8H,5-6H2,1H3,(H,19,21,23)",HUGLAWWZHQYLSC-UHFFFAOYSA-N,C16H12ClFN4O2S,378.0354,-,-,Compound_6947,Spectra_6947
6948,NULL,CAS_RN: NULL,"1-[3-[(4-chlorophenyl)methylsulfanyl]imidazo[1,5-a]pyridin-1-yl]-2,2,2-trifluoroethanone",C1=CC2=C(N=C(N2C=C1)SCC3=CC=C(C=C3)Cl)C(=O)C(F)(F)F,"InChI=1S/C16H10ClF3N2OS/c17-11-6-4-10(5-7-11)9-24-15-21-13(14(23)16(18,19)20)12-3-1-2-8-22(12)15/h1-8H,9H2",VZBASRLJMYCERQ-UHFFFAOYSA-N,C16H10ClF3N2OS,370.0154,-,-,Compound_6948,Spectra_6948
6949,NULL,CAS_RN: NULL,"N-(4-Chlorophenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide",CC1=CC(=NN1C2=NN=C(C=C2)SCC(=O)NC3=CC=C(C=C3)Cl)C,"InChI=1S/C17H16ClN5OS/c1-11-9-12(2)23(22-11)15-7-8-17(21-20-15)25-10-16(24)19-14-5-3-13(18)4-6-14/h3-9H,10H2,1-2H3,(H,19,24)",FPLMUCPKAGXBAM-UHFFFAOYSA-N,C17H16ClN5OS,373.0764,-,-,Compound_6949,Spectra_6949
6950,NULL,CAS_RN: NULL,"[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]{2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazolan-3-yl}methanone",CC1=CC(=C(C=C1)OCC2N(CCS2)C(=O)C3=C(ON=C3C4=C(C=CC=C4Cl)Cl)C)[N+](=O)[O-],"InChI=1S/C22H19Cl2N3O5S/c1-12-6-7-17(16(10-12)27(29)30)31-11-18-26(8-9-33-18)22(28)19-13(2)32-25-21(19)20-14(23)4-3-5-15(20)24/h3-7,10,18H,8-9,11H2,1-2H3",CFZFUZNYHYHBBJ-UHFFFAOYSA-N,C22H19Cl2N3O5S,507.0422,-,-,Compound_6950,Spectra_6950
6951,716-41-6,CAS_RN: 716-41-6,Methyl 2-[(methylsulfonyl)amino]benzoate,COC(=O)C1=CC=CC=C1NS(=O)(=O)C,"InChI=1S/C9H11NO4S/c1-14-9(11)7-5-3-4-6-8(7)10-15(2,12)13/h3-6,10H,1-2H3",QZFHUYKVZFZBSL-UHFFFAOYSA-N,C9H11NO4S,229.0409,-,-,Compound_6951,Spectra_6951
6952,NULL,CAS_RN: NULL,"3-(2,3-dihydro-1H-inden-1-ylmethyl)-N-hydroxy-4-oxo-3-propoxybutanamide",CCCOC(CC1CCC2=CC=CC=C12)(CC(=O)NO)C=O,"InChI=1S/C17H23NO4/c1-2-9-22-17(12-19,11-16(20)18-21)10-14-8-7-13-5-3-4-6-15(13)14/h3-6,12,14,21H,2,7-11H2,1H3,(H,18,20)",PRNSYMPWNSTQHA-UHFFFAOYSA-N,C17H23NO4,305.1627,-,-,Compound_6952,Spectra_6952
6953,NULL,CAS_RN: NULL,Benzoic acid 5-methyl-2-phenyl-2H-pyrazol-3-yl ester,CC1=NN(C(=C1)OC(=O)C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C17H14N2O2/c1-13-12-16(19(18-13)15-10-6-3-7-11-15)21-17(20)14-8-4-2-5-9-14/h2-12H,1H3",YVVNCZNGWZHOGZ-UHFFFAOYSA-N,C17H14N2O2,278.1055,-,-,Compound_6953,Spectra_6953
6954,NULL,CAS_RN: NULL,1-Propionyl-lysergic acid diethylamide,CCC(=O)N1C=C2C[C@@H]3C(=C[C@H](CN3C)C(=O)N(CC)CC)C4=C2C1=CC=C4,"InChI=1S/C23H29N3O2/c1-5-21(27)26-14-15-12-20-18(17-9-8-10-19(26)22(15)17)11-16(13-24(20)4)23(28)25(6-2)7-3/h8-11,14,16,20H,5-7,12-13H2,1-4H3/t16-,20-/m1/s1",JSMQOVGXBIDBIE-OXQOHEQNSA-N,C23H29N3O2,379.2260,-,-,Compound_6954,Spectra_6954
6955,27367-90-4,CAS_RN: 27367-90-4,Niaprazine,CC(CCN1CCN(CC1)C2=CC=C(C=C2)F)NC(=O)C3=CN=CC=C3,"InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)",RSKQGBFMNPDPLR-UHFFFAOYSA-N,C20H25FN4O,356.2012,-,-,Compound_6955,Spectra_6955
6956,151319-34-5,CAS_RN: 151319-34-5,Zaleplon,CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C,"InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3",HUNXMJYCHXQEGX-UHFFFAOYSA-N,C17H15N5O,305.1277,DTXSID5023748,DTXSID5023748,Compound_6956,Spectra_6956
6957,115103-55-4,CAS_RN: 115103-55-4,"1-[4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid",CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C,"InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)",PBJUNZJWGZTSKL-UHFFFAOYSA-N,C20H25NO2S2,375.1327,DTXSID60274467,DTXSID60274467,Compound_6957,Spectra_6957
6958,94-24-6,CAS_RN: 94-24-6,Tetracaine,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,"InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3",GKCBAIGFKIBETG-UHFFFAOYSA-N,C15H24N2O2,264.1838,DTXSID1043883,DTXSID1043883,Compound_6958,Spectra_6958
6959,27467-07-8,CAS_RN: 27467-07-8,"Ethanol, 2,2'-(3-methoxy-2-propoxyphenethyl)iminodi-, dicarbanilate, hydrochloride",CCCOC1=C(C=CC=C1OC)CC[NH+](CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3.[Cl-],"InChI=1S/C30H37N3O6.ClH/c1-3-21-37-28-24(11-10-16-27(28)36-2)17-18-33(19-22-38-29(34)31-25-12-6-4-7-13-25)20-23-39-30(35)32-26-14-8-5-9-15-26;/h4-16H,3,17-23H2,1-2H3,(H,31,34)(H,32,35);1H",WTQNDMIEBYTLIK-UHFFFAOYSA-N,C30H38ClN3O6,571.2449,DTXSID50950147,DTXSID50950147,Compound_6959,Spectra_6959
6960,3426-08-2,CAS_RN: 3426-08-2,Prozapine,C1CCCN(CC1)CCC(C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C21H27N/c1-2-10-17-22(16-9-1)18-15-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,21H,1-2,9-10,15-18H2",QSEKJQWRMSJZDE-UHFFFAOYSA-N,C21H27N,293.2143,DTXSID60187826,DTXSID60187826,Compound_6960,Spectra_6960
6961,51-05-8,CAS_RN: 51-05-8,Procaine,CCN(CC)CCOC(=O)C1=CC=C(C=C1)N,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",MFDFERRIHVXMIY-UHFFFAOYSA-N,C13H20N2O2,236.1525,DTXSID7045021,DTXSID7045021,Compound_6961,Spectra_6961
6962,3689-50-7,CAS_RN: 3689-50-7,Oxomemazine,CC(CN1C2=CC=CC=C2S(=O)(=O)C3=CC=CC=C31)CN(C)C,"InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3",QTQPVLDZQVPLGV-UHFFFAOYSA-N,C18H22N2O2S,330.1402,DTXSID5023405,DTXSID5023405,Compound_6962,Spectra_6962
6963,55096-26-9,CAS_RN: 55096-26-9,Nalmefene,C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O,"InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1",WJBLNOPPDWQMCH-MBPVOVBZSA-N,C21H25NO3,339.1834,DTXSID8023347,DTXSID8023347,Compound_6963,Spectra_6963
6964,111295-09-1,CAS_RN: 111295-09-1,2-Oxo-3-hydroxy-LSD,CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3(C4=C(C2=C1)C=CC=C4NC3=O)O)C,"InChI=1S/C20H25N3O3/c1-4-23(5-2)18(24)12-9-14-13-7-6-8-15-17(13)20(26,19(25)21-15)10-16(14)22(3)11-12/h6-9,12,16,26H,4-5,10-11H2,1-3H3,(H,21,25)/t12-,16-,20?/m1/s1",YSZSHHCNLVHCNV-VRORWYBRSA-N,C20H25N3O3,355.1896,DTXSID00436244,DTXSID00436244,Compound_6964,Spectra_6964
6965,138112-76-2,CAS_RN: 138112-76-2,Agomelatine,CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC,"InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)",YJYPHIXNFHFHND-UHFFFAOYSA-N,C15H17NO2,243.1259,DTXSID3057642,DTXSID3057642,Compound_6965,Spectra_6965
6966,22568-64-5,CAS_RN: 22568-64-5,Diacetolol,CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C)C(=O)C)O,"InChI=1S/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20)",AWOGXJOBNAWQSF-UHFFFAOYSA-N,C16H24N2O4,308.1736,-,-,Compound_6966,Spectra_6966
6967,40054-69-1,CAS_RN: 40054-69-1,Etizolam,CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C,"InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3",VMZUTJCNQWMAGF-UHFFFAOYSA-N,C17H15ClN4S,342.0706,DTXSID0023030,DTXSID0023030,Compound_6967,Spectra_6967
6968,89226-50-6,CAS_RN: 89226-50-6,Manidipine,CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC,"InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3",ANEBWFXPVPTEET-UHFFFAOYSA-N,C35H38N4O6,610.2791,DTXSID2043745,DTXSID2043745,Compound_6968,Spectra_6968
6969,102280-41-1,CAS_RN: 102280-41-1,"1-Naphthylamine, 2-bromo-N-(2-imidazolin-2-YL)-, hydrobromide",C1CN=C([NH2+]1)NC2=C(C=CC3=CC=CC=C32)Br.[Br-],"InChI=1S/C13H12BrN3.BrH/c14-11-6-5-9-3-1-2-4-10(9)12(11)17-13-15-7-8-16-13;/h1-6H,7-8H2,(H2,15,16,17);1H",OXQPKYXQCNHAIB-UHFFFAOYSA-N,C13H13Br2N3,368.9476,DTXSID10907314,DTXSID10907314,Compound_6969,Spectra_6969
6970,38952-51-1,CAS_RN: 38952-51-1,alpha-Hydroxytriazolam,C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)CO,"InChI=1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2",BHUYWUDMVCLHND-UHFFFAOYSA-N,C17H12Cl2N4O,358.0388,DTXSID50958284,DTXSID50958284,Compound_6970,Spectra_6970
6971,3736-08-1,CAS_RN: 3736-08-1,Fenethylline,CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C,"InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3",NMCHYWGKBADVMK-UHFFFAOYSA-N,C18H23N5O2,341.1852,-,-,Compound_6971,Spectra_6971
6972,NULL,CAS_RN: NULL,ethyl 1-(furan-2-carbonyl)-3-propylpyrazole-4-carboxylate,CCCC1=NN(C=C1C(=O)OCC)C(=O)C2=CC=CO2,"InChI=1S/C14H16N2O4/c1-3-6-11-10(14(18)19-4-2)9-16(15-11)13(17)12-7-5-8-20-12/h5,7-9H,3-4,6H2,1-2H3",KXYAGIOOVGHXDC-UHFFFAOYSA-N,C14H16N2O4,276.1110,-,-,Compound_6972,Spectra_6972
6973,NULL,CAS_RN: NULL,1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea,C1=CC=C(C=C1)N2C(=C(C=N2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F)C(F)(F)F,"InChI=1S/C18H12F6N4O2/c19-17(20,21)15-14(10-25-28(15)12-4-2-1-3-5-12)27-16(29)26-11-6-8-13(9-7-11)30-18(22,23)24/h1-10H,(H2,26,27,29)",JYOUHDJQMIJEND-UHFFFAOYSA-N,C18H12F6N4O2,430.0864,-,-,Compound_6973,Spectra_6973
6974,NULL,CAS_RN: NULL,Ethyl 1-(4-{[(4-chlorophenyl)sulfonyl]amino}phenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate,CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(F)(F)F,"InChI=1S/C19H15ClF3N3O4S/c1-2-30-18(27)16-11-24-26(17(16)19(21,22)23)14-7-5-13(6-8-14)25-31(28,29)15-9-3-12(20)4-10-15/h3-11,25H,2H2,1H3",HKMXAIVWUULJOI-UHFFFAOYSA-N,C19H15ClF3N3O4S,473.0424,-,-,Compound_6974,Spectra_6974
6975,NULL,CAS_RN: NULL,3-Ethoxy-N'-(4-nitrobenzoyl)thiophene-2-carbohydrazide,CCOC1=C(SC=C1)C(=O)NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-],"InChI=1S/C14H13N3O5S/c1-2-22-11-7-8-23-12(11)14(19)16-15-13(18)9-3-5-10(6-4-9)17(20)21/h3-8H,2H2,1H3,(H,15,18)(H,16,19)",XMZVWWHXQHWVST-UHFFFAOYSA-N,C14H13N3O5S,335.0576,-,-,Compound_6975,Spectra_6975
6976,306935-13-7,CAS_RN: 306935-13-7,3-Amino-5-(4-tert-butylphenyl)thiophene-2-carboxamide,CC(C)(C)C1=CC=C(C=C1)C2=CC(=C(S2)C(=O)N)N,"InChI=1S/C15H18N2OS/c1-15(2,3)10-6-4-9(5-7-10)12-8-11(16)13(19-12)14(17)18/h4-8H,16H2,1-3H3,(H2,17,18)",OGIKEMGUAQEZJE-UHFFFAOYSA-N,C15H18N2OS,274.1140,DTXSID70370661,DTXSID70370661,Compound_6976,Spectra_6976
6977,NULL,CAS_RN: NULL,N-(2-Carbamoyl-5-phenylthiophen-3-yl)furan-2-carboxamide,C1=CC=C(C=C1)C2=CC(=C(S2)C(=O)N)NC(=O)C3=CC=CO3,"InChI=1S/C16H12N2O3S/c17-15(19)14-11(18-16(20)12-7-4-8-21-12)9-13(22-14)10-5-2-1-3-6-10/h1-9H,(H2,17,19)(H,18,20)",WKUBAPNTBWINOY-UHFFFAOYSA-N,C16H12N2O3S,312.0569,-,-,Compound_6977,Spectra_6977
6978,NULL,CAS_RN: NULL,"4-(5-Chlorothiophen-2-yl)-N-phenyl-1,3-thiazol-2-amine",C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC=C(S3)Cl,"InChI=1S/C13H9ClN2S2/c14-12-7-6-11(18-12)10-8-17-13(16-10)15-9-4-2-1-3-5-9/h1-8H,(H,15,16)",ZXQVKHXNVHRVBD-UHFFFAOYSA-N,C13H9ClN2S2,291.9896,-,-,Compound_6978,Spectra_6978
6979,NULL,CAS_RN: NULL,N-(3-(Benzo[d]thiazol-2-yl)-4-methylthiophen-2-yl)-4-chlorobenzenesulfonamide,CC1=CSC(=C1C2=NC3=CC=CC=C3S2)NS(=O)(=O)C4=CC=C(C=C4)Cl,"InChI=1S/C18H13ClN2O2S3/c1-11-10-24-18(21-26(22,23)13-8-6-12(19)7-9-13)16(11)17-20-14-4-2-3-5-15(14)25-17/h2-10,21H,1H3",UJPDPAGWXRMEKU-UHFFFAOYSA-N,C18H13ClN2O2S3,419.9828,-,-,Compound_6979,Spectra_6979
6980,NULL,CAS_RN: NULL,N-(2-Chloro-6-methoxyphenyl)-4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxamide,COC1=C(C(=CC=C1)Cl)NC(=O)N2CCN(CC2)C3=CC(=NC4=CC=CC=C43)C(F)(F)F,"InChI=1S/C22H20ClF3N4O2/c1-32-18-8-4-6-15(23)20(18)28-21(31)30-11-9-29(10-12-30)17-13-19(22(24,25)26)27-16-7-3-2-5-14(16)17/h2-8,13H,9-12H2,1H3,(H,28,31)",WREUABSBJJRPTA-UHFFFAOYSA-N,C22H20ClF3N4O2,464.1227,-,-,Compound_6980,Spectra_6980
6981,NULL,CAS_RN: NULL,[[Amino-(4-tert-butylphenyl)methylidene]amino] 2-methyl-5-morpholin-4-ylsulfonylfuran-3-carboxylate,CC1=C(C=C(O1)S(=O)(=O)N2CCOCC2)C(=O)O/N=C(\C3=CC=C(C=C3)C(C)(C)C)/N,"InChI=1S/C21H27N3O6S/c1-14-17(13-18(29-14)31(26,27)24-9-11-28-12-10-24)20(25)30-23-19(22)15-5-7-16(8-6-15)21(2,3)4/h5-8,13H,9-12H2,1-4H3,(H2,22,23)",REYYBXZOERNTCU-UHFFFAOYSA-N,C21H27N3O6S,449.1621,-,-,Compound_6981,Spectra_6981
6982,NULL,CAS_RN: NULL,"4-[(2-Acetylthiophen-3-yl)carbamoyl]-3,3-dimethylbutanoic acid",CC(=O)C1=C(C=CS1)NC(=O)CC(C)(C)CC(=O)O,"InChI=1S/C13H17NO4S/c1-8(15)12-9(4-5-19-12)14-10(16)6-13(2,3)7-11(17)18/h4-5H,6-7H2,1-3H3,(H,14,16)(H,17,18)",PAJGEVOTEJPDMX-UHFFFAOYSA-N,C13H17NO4S,283.0878,-,-,Compound_6982,Spectra_6982
6983,23327-57-3,CAS_RN: 23327-57-3,Nefopam,CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3,"InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3",RGPDEAGGEXEMMM-UHFFFAOYSA-N,C17H19NO,253.1467,DTXSID2048535,DTXSID2048535,Compound_6983,Spectra_6983
6984,NULL,CAS_RN: NULL,"[[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 3,5-dichlorobenzoate",CC1=C(C(=NN1CC/C(=N\OC(=O)C2=CC(=CC(=C2)Cl)Cl)/N)C)OC3=CC=C(C=C3)Cl,"InChI=1S/C21H19Cl3N4O3/c1-12-20(30-18-5-3-15(22)4-6-18)13(2)28(26-12)8-7-19(25)27-31-21(29)14-9-16(23)11-17(24)10-14/h3-6,9-11H,7-8H2,1-2H3,(H2,25,27)",JAGDRYZNCUMOQJ-UHFFFAOYSA-N,C21H19Cl3N4O3,480.0523,-,-,Compound_6984,Spectra_6984
6985,NULL,CAS_RN: NULL,"3-(4-Methoxyphenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one",COC1=CC=C(C=C1)C2=C(NN3C2=NC(=CC3=O)C4=CC(=CC=C4)[N+](=O)[O-])C(F)(F)F,"InChI=1S/C20H13F3N4O4/c1-31-14-7-5-11(6-8-14)17-18(20(21,22)23)25-26-16(28)10-15(24-19(17)26)12-3-2-4-13(9-12)27(29)30/h2-10,25H,1H3",OIBNEEMPRJANBI-UHFFFAOYSA-N,C20H13F3N4O4,430.0889,-,-,Compound_6985,Spectra_6985
6986,NULL,CAS_RN: NULL,4-(4-methoxyphenyl)-2-pyridin-4-ylpyrimidine,COC1=CC=C(C=C1)C2=NC(=NC=C2)C3=CC=NC=C3,"InChI=1S/C16H13N3O/c1-20-14-4-2-12(3-5-14)15-8-11-18-16(19-15)13-6-9-17-10-7-13/h2-11H,1H3",MLXHJVVJPHTYMP-UHFFFAOYSA-N,C16H13N3O,263.1059,-,-,Compound_6986,Spectra_6986
6987,NULL,CAS_RN: NULL,3-[5-benzyl-3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoic acid,C1=CC=C(C=C1)CC2=CC(=NN(C2=O)CCC(=O)O)C3=CC=C(C=C3)F,"InChI=1S/C20H17FN2O3/c21-17-8-6-15(7-9-17)18-13-16(12-14-4-2-1-3-5-14)20(26)23(22-18)11-10-19(24)25/h1-9,13H,10-12H2,(H,24,25)",CPINTQHFTDYCIN-UHFFFAOYSA-N,C20H17FN2O3,352.1223,-,-,Compound_6987,Spectra_6987
6988,NULL,CAS_RN: NULL,"2-(1,3-Benzothiazol-2-yl)-N-carbamoylacetamide",C1=CC=C2C(=C1)N=C(S2)CC(=O)NC(=O)N,"InChI=1S/C10H9N3O2S/c11-10(15)13-8(14)5-9-12-6-3-1-2-4-7(6)16-9/h1-4H,5H2,(H3,11,13,14,15)",NPZYLGYIVBJZIV-UHFFFAOYSA-N,C10H9N3O2S,235.0415,-,-,Compound_6988,Spectra_6988
6989,NULL,CAS_RN: NULL,"1-[4-(2-Methoxyphenyl)piperazin-1-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one",CC1=CC2=C(C=C1)N(CCC2)C(C)C(=O)N3CCN(CC3)C4=CC=CC=C4OC,"InChI=1S/C24H31N3O2/c1-18-10-11-21-20(17-18)7-6-12-27(21)19(2)24(28)26-15-13-25(14-16-26)22-8-4-5-9-23(22)29-3/h4-5,8-11,17,19H,6-7,12-16H2,1-3H3",MIAZMQGBPZCQTP-UHFFFAOYSA-N,C24H31N3O2,393.2416,-,-,Compound_6989,Spectra_6989
6990,NULL,CAS_RN: NULL,"(5-Amino-4-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)(4-fluorophenyl)methanone",CC1=C2C(=C(SC2=NC(=N1)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F)N,"InChI=1S/C20H14FN3OS/c1-11-15-16(22)18(17(25)12-7-9-14(21)10-8-12)26-20(15)24-19(23-11)13-5-3-2-4-6-13/h2-10H,22H2,1H3",ZJUMQHPHVQSQIT-UHFFFAOYSA-N,C20H14FN3OS,363.0842,-,-,Compound_6990,Spectra_6990
6991,NULL,CAS_RN: NULL,"4-Benzyl-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperazine-1-carboxamide",CC1=C(C(=NO1)C)NC(=O)N2CCN(CC2)CC3=CC=CC=C3,"InChI=1S/C17H22N4O2/c1-13-16(14(2)23-19-13)18-17(22)21-10-8-20(9-11-21)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,18,22)",MDGJQIRKBQHAMK-UHFFFAOYSA-N,C17H22N4O2,314.1743,-,-,Compound_6991,Spectra_6991
6992,NULL,CAS_RN: NULL,"Benzyl 4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate",C1CN(CCC1C(=O)NC2CC3=CC=CC=C3C2)C(=O)OCC4=CC=CC=C4,"InChI=1S/C23H26N2O3/c26-22(24-21-14-19-8-4-5-9-20(19)15-21)18-10-12-25(13-11-18)23(27)28-16-17-6-2-1-3-7-17/h1-9,18,21H,10-16H2,(H,24,26)",ZFIWRMAHLGYTDE-UHFFFAOYSA-N,C23H26N2O3,378.1943,-,-,Compound_6992,Spectra_6992
6993,NULL,CAS_RN: NULL,3-[[(E)-1-Cyanoprop-1-en-2-yl]carbamoyl]pyrazine-2-carboxylic acid,C/C(=C\C#N)/NC(=O)C1=NC=CN=C1C(=O)O,"InChI=1S/C10H8N4O3/c1-6(2-3-11)14-9(15)7-8(10(16)17)13-5-4-12-7/h2,4-5H,1H3,(H,14,15)(H,16,17)/b6-2+",MFMDTPNRODRBBK-QHHAFSJGSA-N,C10H8N4O3,232.0596,-,-,Compound_6993,Spectra_6993
6994,NULL,CAS_RN: NULL,"4-(3-Chloro-2-cyanophenoxy)-N'-(3,5-dichloropyridin-4-yl)benzenesulfonohydrazide",C1=CC(=C(C(=C1)Cl)C#N)OC2=CC=C(C=C2)S(=O)(=O)NNC3=C(C=NC=C3Cl)Cl,"InChI=1S/C18H11Cl3N4O3S/c19-14-2-1-3-17(13(14)8-22)28-11-4-6-12(7-5-11)29(26,27)25-24-18-15(20)9-23-10-16(18)21/h1-7,9-10,25H,(H,23,24)",QKRAQGZMXYQFHY-UHFFFAOYSA-N,C18H11Cl3N4O3S,467.9617,-,-,Compound_6994,Spectra_6994
6995,NULL,CAS_RN: NULL,2-Chloro-6-fluoro-N-(3-methanesulfonamido-4-methylphenyl)benzamide,CC1=C(C=C(C=C1)NC(=O)C2=C(C=CC=C2Cl)F)NS(=O)(=O)C,"InChI=1S/C15H14ClFN2O3S/c1-9-6-7-10(8-13(9)19-23(2,21)22)18-15(20)14-11(16)4-3-5-12(14)17/h3-8,19H,1-2H3,(H,18,20)",NLBNSFBLGVRCSG-UHFFFAOYSA-N,C15H14ClFN2O3S,356.0398,-,-,Compound_6995,Spectra_6995
6996,NULL,CAS_RN: NULL,"N'-(1,2-Dimethylimidazol-4-yl)sulfonyl-3-(4-methoxyphenyl)sulfanylpropanehydrazide",CC1=NC(=CN1C)S(=O)(=O)NNC(=O)CCSC2=CC=C(C=C2)OC,"InChI=1S/C15H20N4O4S2/c1-11-16-15(10-19(11)2)25(21,22)18-17-14(20)8-9-24-13-6-4-12(23-3)5-7-13/h4-7,10,18H,8-9H2,1-3H3,(H,17,20)",LJUOHSVDUKZMBC-UHFFFAOYSA-N,C15H20N4O4S2,384.0926,-,-,Compound_6996,Spectra_6996
6997,NULL,CAS_RN: NULL,"2,5-Dichloro-N-(2-hydroxy-2-phenylethyl)thiophene-3-sulfonamide",C1=CC=C(C=C1)C(CNS(=O)(=O)C2=C(SC(=C2)Cl)Cl)O,"InChI=1S/C12H11Cl2NO3S2/c13-11-6-10(12(14)19-11)20(17,18)15-7-9(16)8-4-2-1-3-5-8/h1-6,9,15-16H,7H2",DULGNNGFMISXLI-UHFFFAOYSA-N,C12H11Cl2NO3S2,350.9557,-,-,Compound_6997,Spectra_6997
6998,NULL,CAS_RN: NULL,3-(2-Cyanoethyl)-3-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]urea,C1=CC(=CC(=C1)NC(=O)N(CCC#N)CC2=CC=CS2)C(F)(F)F,"InChI=1S/C16H14F3N3OS/c17-16(18,19)12-4-1-5-13(10-12)21-15(23)22(8-3-7-20)11-14-6-2-9-24-14/h1-2,4-6,9-10H,3,8,11H2,(H,21,23)",QEZBHFKZPZLYDN-UHFFFAOYSA-N,C16H14F3N3OS,353.0810,-,-,Compound_6998,Spectra_6998
6999,NULL,CAS_RN: NULL,1-(2-morpholin-4-ylphenyl)-3-phenylurea,C1COCCN1C2=CC=CC=C2NC(=O)NC3=CC=CC=C3,"InChI=1S/C17H19N3O2/c21-17(18-14-6-2-1-3-7-14)19-15-8-4-5-9-16(15)20-10-12-22-13-11-20/h1-9H,10-13H2,(H2,18,19,21)",RTFCOVWMHWUGIH-UHFFFAOYSA-N,C17H19N3O2,297.1477,-,-,Compound_6999,Spectra_6999
7000,NULL,CAS_RN: NULL,4-(3-Chloro-2-cyanophenoxy)-N-(4-piperidin-1-ylphenyl)benzenesulfonamide,C1CCN(CC1)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC4=C(C(=CC=C4)Cl)C#N,"InChI=1S/C24H22ClN3O3S/c25-23-5-4-6-24(22(23)17-26)31-20-11-13-21(14-12-20)32(29,30)27-18-7-9-19(10-8-18)28-15-2-1-3-16-28/h4-14,27H,1-3,15-16H2",AZFRJZFBJXGHHK-UHFFFAOYSA-N,C24H22ClN3O3S,467.1070,-,-,Compound_7000,Spectra_7000
7001,NULL,CAS_RN: NULL,"1,4-Dioxa-8-azaspiro[4.5]dec-8-yl(5-methyl-1,2-oxazol-3-yl)methanone",CC1=CC(=NO1)C(=O)N2CCC3(CC2)OCCO3,"InChI=1S/C12H16N2O4/c1-9-8-10(13-18-9)11(15)14-4-2-12(3-5-14)16-6-7-17-12/h8H,2-7H2,1H3",IXPIKHZUDQIROI-UHFFFAOYSA-N,C12H16N2O4,252.1110,-,-,Compound_7001,Spectra_7001
7002,NULL,CAS_RN: NULL,1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid,CC1=CC(=C(O1)C(F)(F)F)C(=O)N2CCC(CC2)C(=O)O,"InChI=1S/C13H14F3NO4/c1-7-6-9(10(21-7)13(14,15)16)11(18)17-4-2-8(3-5-17)12(19)20/h6,8H,2-5H2,1H3,(H,19,20)",BWHATOJYDWARIE-UHFFFAOYSA-N,C13H14F3NO4,305.0875,-,-,Compound_7002,Spectra_7002
7003,NULL,CAS_RN: NULL,"2-(2,3-Dihydro-1H-inden-2-ylamino)-N-(2-morpholin-4-ylphenyl)acetamide",C1COCCN1C2=CC=CC=C2NC(=O)CNC3CC4=CC=CC=C4C3,"InChI=1S/C21H25N3O2/c25-21(15-22-18-13-16-5-1-2-6-17(16)14-18)23-19-7-3-4-8-20(19)24-9-11-26-12-10-24/h1-8,18,22H,9-15H2,(H,23,25)",OPVUCAPJMUJJEM-UHFFFAOYSA-N,C21H25N3O2,351.1947,-,-,Compound_7003,Spectra_7003
7004,NULL,CAS_RN: NULL,"3-(4-Chlorobenzyl)-2,3-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one",C1=CC(=CC=C1CN2C3=NC=NC(=O)C3=NN2)Cl,"InChI=1S/C11H8ClN5O/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6,16H,5H2",IRNBGFZRRPTDDV-UHFFFAOYSA-N,C11H8ClN5O,261.0417,DTXSID30423369,DTXSID30423369,Compound_7004,Spectra_7004
7005,NULL,CAS_RN: NULL,"3-(2,4-Dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione",COC1=CC=C(C=C1)N2C(=O)C3C(C2=O)N(N=C3C4=C(C=C(C=C4)Cl)Cl)C5=CC=C(C=C5)[N+](=O)[O-],"InChI=1S/C24H16Cl2N4O5/c1-35-17-9-7-14(8-10-17)28-23(31)20-21(18-11-2-13(25)12-19(18)26)27-29(22(20)24(28)32)15-3-5-16(6-4-15)30(33)34/h2-12,20,22H,1H3",IMPUXKZIEFXEFZ-UHFFFAOYSA-N,C24H16Cl2N4O5,510.0498,-,-,Compound_7005,Spectra_7005
7006,NULL,CAS_RN: NULL,2-[({[2-(Pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid,C1CCN(C1)C2=C(C=C(C=C2)C(F)(F)F)NC(=O)CSCC(=O)O,"InChI=1S/C15H17F3N2O3S/c16-15(17,18)10-3-4-12(20-5-1-2-6-20)11(7-10)19-13(21)8-24-9-14(22)23/h3-4,7H,1-2,5-6,8-9H2,(H,19,21)(H,22,23)",MMJFBTSUDFGACW-UHFFFAOYSA-N,C15H17F3N2O3S,362.0912,-,-,Compound_7006,Spectra_7006
7007,NULL,CAS_RN: NULL,4-Chloro-N-[[5-[[(3-cyclopentyloxy-4-methoxybenzoyl)amino]sulfamoyl]thiophen-2-yl]methyl]benzamide,COC1=C(C=C(C=C1)C(=O)NNS(=O)(=O)C2=CC=C(S2)CNC(=O)C3=CC=C(C=C3)Cl)OC4CCCC4,"InChI=1S/C25H26ClN3O6S2/c1-34-21-12-8-17(14-22(21)35-19-4-2-3-5-19)25(31)28-29-37(32,33)23-13-11-20(36-23)15-27-24(30)16-6-9-18(26)10-7-16/h6-14,19,29H,2-5,15H2,1H3,(H,27,30)(H,28,31)",DABJHJCPYUBULV-UHFFFAOYSA-N,C25H26ClN3O6S2,563.0952,-,-,Compound_7007,Spectra_7007
7008,NULL,CAS_RN: NULL,"1-(10H-Phenothiazin-10-yl)-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone",C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=NC=C6,"InChI=1S/C27H19N5OS2/c33-25(32-21-10-4-6-12-23(21)35-24-13-7-5-11-22(24)32)18-34-27-30-29-26(19-14-16-28-17-15-19)31(27)20-8-2-1-3-9-20/h1-17H,18H2",IYYMBWXNENQWAH-UHFFFAOYSA-N,C27H19N5OS2,493.1031,-,-,Compound_7008,Spectra_7008
7009,NULL,CAS_RN: NULL,"N-[(E)-2-[1-(4-Bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine",CC(C)(C)C1=CC(=NO1)N/C=C/C2=NN=NN2C3=CC=C(C=C3)Br,"InChI=1S/C16H17BrN6O/c1-16(2,3)13-10-14(20-24-13)18-9-8-15-19-21-22-23(15)12-6-4-11(17)5-7-12/h4-10H,1-3H3,(H,18,20)/b9-8+",RDXAJBFDEKBWFD-CMDGGOBGSA-N,C16H17BrN6O,388.0647,-,-,Compound_7009,Spectra_7009
7010,NULL,CAS_RN: NULL,3-(4-Chloroanilino)-3-methyl-2-butanone oxime,C/C(=N\O)/C(C)(C)NC1=CC=C(C=C1)Cl,"InChI=1S/C11H15ClN2O/c1-8(14-15)11(2,3)13-10-6-4-9(12)5-7-10/h4-7,13,15H,1-3H3/b14-8+",HRHBPYOJWFERLH-RIYZIHGNSA-N,C11H15ClN2O,226.0873,-,-,Compound_7010,Spectra_7010
7011,NULL,CAS_RN: NULL,Ethyl 4-(5-chlorothiophene-2-sulfonamido)piperidine-1-carboxylate,CCOC(=O)N1CCC(CC1)NS(=O)(=O)C2=CC=C(S2)Cl,"InChI=1S/C12H17ClN2O4S2/c1-2-19-12(16)15-7-5-9(6-8-15)14-21(17,18)11-4-3-10(13)20-11/h3-4,9,14H,2,5-8H2,1H3",MBNDGAHIIVFMIX-UHFFFAOYSA-N,C12H17ClN2O4S2,352.0318,-,-,Compound_7011,Spectra_7011
7012,NULL,CAS_RN: NULL,"2-{[(5-{[(4-Chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazol-3-yl)carbamoyl]methoxy}acetic acid",C1=CC(=CC=C1CSC2=NNC(=N2)NC(=O)COCC(=O)O)Cl,"InChI=1S/C13H13ClN4O4S/c14-9-3-1-8(2-4-9)7-23-13-16-12(17-18-13)15-10(19)5-22-6-11(20)21/h1-4H,5-7H2,(H,20,21)(H2,15,16,17,18,19)",DRRSZFJOPVKOFC-UHFFFAOYSA-N,C13H13ClN4O4S,356.0346,-,-,Compound_7012,Spectra_7012
7013,NULL,CAS_RN: NULL,4-(Oxolane-2-carbonyl)-N-thiophen-2-ylpiperazine-1-carboxamide,C1CC(OC1)C(=O)N2CCN(CC2)C(=O)NC3=CC=CS3,"InChI=1S/C14H19N3O3S/c18-13(11-3-1-9-20-11)16-5-7-17(8-6-16)14(19)15-12-4-2-10-21-12/h2,4,10-11H,1,3,5-9H2,(H,15,19)",WGHQUXKPQOLJDT-UHFFFAOYSA-N,C14H19N3O3S,309.1147,-,-,Compound_7013,Spectra_7013
7014,NULL,CAS_RN: NULL,"Ethyl 3-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate",CCOC(=O)C1=C(N2CCCN=C2S1)C,"InChI=1S/C10H14N2O2S/c1-3-14-9(13)8-7(2)12-6-4-5-11-10(12)15-8/h3-6H2,1-2H3",NTVHZTUWMAMRSQ-UHFFFAOYSA-N,C10H14N2O2S,226.0776,-,-,Compound_7014,Spectra_7014
7015,NULL,CAS_RN: NULL,"Ethyl 2-(4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-ylthio)acetate",CCOC(=O)CSC1=NN=C(N1C)C2=CC=NC=C2,"InChI=1S/C12H14N4O2S/c1-3-18-10(17)8-19-12-15-14-11(16(12)2)9-4-6-13-7-5-9/h4-7H,3,8H2,1-2H3",ITQHAILWCKNMMU-UHFFFAOYSA-N,C12H14N4O2S,278.0837,-,-,Compound_7015,Spectra_7015
7016,NULL,CAS_RN: NULL,"9-Oxo-4,5,6,7,8,9-hexahydro-pyrazolo[5,1-b]quinazoline-3-carbonitrile",C1CCC2=C(C1)C(=O)N3C(=N2)C(=CN3)C#N,"InChI=1S/C11H10N4O/c12-5-7-6-13-15-10(7)14-9-4-2-1-3-8(9)11(15)16/h6,13H,1-4H2",HDTSJCMMTIHCRT-UHFFFAOYSA-N,C11H10N4O,214.0855,-,-,Compound_7016,Spectra_7016
7017,NULL,CAS_RN: NULL,2-(1H-Benzotriazol-1-yl)-N'-[(E)-2-thienylmethylene]acetohydrazide,C1=CC=C2C(=C1)N=NN2CC(=O)N/N=C/C3=CC=CS3,"InChI=1S/C13H11N5OS/c19-13(16-14-8-10-4-3-7-20-10)9-18-12-6-2-1-5-11(12)15-17-18/h1-8H,9H2,(H,16,19)/b14-8+",ITTJJIAUMPQPMH-RIYZIHGNSA-N,C13H11N5OS,285.0684,-,-,Compound_7017,Spectra_7017
7018,NULL,CAS_RN: NULL,"N-(3-Cyano-4,5-dimethyl-2-thienyl)-2-(4-phenyl-1-piperazinyl)acetamide",CC1=C(SC(=C1C#N)NC(=O)CN2CCN(CC2)C3=CC=CC=C3)C,"InChI=1S/C19H22N4OS/c1-14-15(2)25-19(17(14)12-20)21-18(24)13-22-8-10-23(11-9-22)16-6-4-3-5-7-16/h3-7H,8-11,13H2,1-2H3,(H,21,24)",GIRVTXIFVKXQLR-UHFFFAOYSA-N,C19H22N4OS,354.1514,-,-,Compound_7018,Spectra_7018
7019,60750-75-6,CAS_RN: 60750-75-6,"4,6-Dimethylisothiazolo[5,4-b]pyridin-3(2H)-one",CC1=CC(=NC2=C1C(=O)NS2)C,"InChI=1S/C8H8N2OS/c1-4-3-5(2)9-8-6(4)7(11)10-12-8/h3H,1-2H3,(H,10,11)",LXCCCCOECARKEZ-UHFFFAOYSA-N,C8H8N2OS,180.0357,DTXSID60209572,DTXSID60209572,Compound_7019,Spectra_7019
7020,NULL,CAS_RN: NULL,"Ethyl 4-[5-amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]-5,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(6H)-carboxylate",CCOC(=O)C1=C(N(N=C1)C2=C3C4=C(CN(CC4)C(=O)OCC)SC3=NC=N2)N,"InChI=1S/C18H20N6O4S/c1-3-27-17(25)11-7-22-24(14(11)19)15-13-10-5-6-23(18(26)28-4-2)8-12(10)29-16(13)21-9-20-15/h7,9H,3-6,8,19H2,1-2H3",MFUGPLXFJQVPDZ-UHFFFAOYSA-N,C18H20N6O4S,416.1267,-,-,Compound_7020,Spectra_7020
7021,NULL,CAS_RN: NULL,"3-{[(4-methoxyphenyl)methylene]amino}-2-phenyl-5-(2-thienylmethylene)-3,5-dihydro-4H-imidazol-4-one",COC1=CC=C(C=C1)/C=N/N2C(=N/C(=C\C3=CC=CS3)/C2=O)C4=CC=CC=C4,"InChI=1S/C22H17N3O2S/c1-27-18-11-9-16(10-12-18)15-23-25-21(17-6-3-2-4-7-17)24-20(22(25)26)14-19-8-5-13-28-19/h2-15H,1H3/b20-14-,23-15+",UENXRZCUPKPCHE-PDIADDBYSA-N,C22H17N3O2S,387.1041,-,-,Compound_7021,Spectra_7021
7022,NULL,CAS_RN: NULL,"2-(2,5-dimethylpyrrol-1-yl)isoindole-1,3-dione",CC1=CC=C(N1N2C(=O)C3=CC=CC=C3C2=O)C,"InChI=1S/C14H12N2O2/c1-9-7-8-10(2)15(9)16-13(17)11-5-3-4-6-12(11)14(16)18/h3-8H,1-2H3",RVUWZDRJNKQOIG-UHFFFAOYSA-N,C14H12N2O2,240.0899,-,-,Compound_7022,Spectra_7022
7023,NULL,CAS_RN: NULL,"2-[(5-chloro-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]guanidine",C1=C(C=C(C(=O)C1=CNN=C(N)N)Cl)[N+](=O)[O-],"InChI=1S/C8H8ClN5O3/c9-6-2-5(14(16)17)1-4(7(6)15)3-12-13-8(10)11/h1-3,12H,(H4,10,11,13)",VKYTXWOIYRZBRY-UHFFFAOYSA-N,C8H8ClN5O3,257.0316,-,-,Compound_7023,Spectra_7023
7024,NULL,CAS_RN: NULL,"N-(4-Bromophenyl)-4,5-dioxo-2-phenyl-4,5-dihydro-1H-pyrrole-3-carboxamide",C1=CC=C(C=C1)C2=C(C(=O)C(=O)N2)C(=O)NC3=CC=C(C=C3)Br,"InChI=1S/C17H11BrN2O3/c18-11-6-8-12(9-7-11)19-16(22)13-14(20-17(23)15(13)21)10-4-2-1-3-5-10/h1-9H,(H,19,22)(H,20,21,23)",ZDBVWVWAEDXEOX-UHFFFAOYSA-N,C17H11BrN2O3,369.9953,-,-,Compound_7024,Spectra_7024
7025,76512-82-8,CAS_RN: 76512-82-8,4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one,COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4C(CC(O4)N5C=CC(=NC5=O)N)O,"InChI=1S/C30H31N3O6/c1-36-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(37-2)15-11-22)38-19-26-25(34)18-28(39-26)33-17-16-27(31)32-29(33)35/h3-17,25-26,28,34H,18-19H2,1-2H3,(H2,31,32,35)",XMBLVFBRAADPJF-UHFFFAOYSA-N,C30H31N3O6,529.2213,-,-,Compound_7025,Spectra_7025
7026,107819-90-9,CAS_RN: 107819-90-9,"N,N'-Bis(tert-butoxycarbonyl)-S-methylisothiourea",CC(C)(C)OC(=O)N/C(=N/C(=O)OC(C)(C)C)/SC,"InChI=1S/C12H22N2O4S/c1-11(2,3)17-9(15)13-8(19-7)14-10(16)18-12(4,5)6/h1-7H3,(H,13,14,15,16)",UQJXXWHAJKRDKY-UHFFFAOYSA-N,C12H22N2O4S,290.1300,DTXSID30910547,DTXSID30910547,Compound_7026,Spectra_7026
7027,NULL,CAS_RN: NULL,"6-Methoxy-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-naphthalen-1-imine",COC1=CC2=C(C=C1)C(=NC3=CC=CC=C3C(F)(F)F)CCC2,"InChI=1S/C18H16F3NO/c1-23-13-9-10-14-12(11-13)5-4-8-16(14)22-17-7-3-2-6-15(17)18(19,20)21/h2-3,6-7,9-11H,4-5,8H2,1H3",QLVSBOUXFHTQHA-UHFFFAOYSA-N,C18H16F3NO,319.1184,-,-,Compound_7027,Spectra_7027
7028,NULL,CAS_RN: NULL,3-(1H-Indol-3-yl)quinoxalin-2-ol,C1=CC=C2C(=C1)C(=CN2)C3=NC4=CC=CC=C4NC3=O,"InChI=1S/C16H11N3O/c20-16-15(18-13-7-3-4-8-14(13)19-16)11-9-17-12-6-2-1-5-10(11)12/h1-9,17H,(H,19,20)",JBTOKKDMHISPBA-UHFFFAOYSA-N,C16H11N3O,261.0902,-,-,Compound_7028,Spectra_7028
7029,NULL,CAS_RN: NULL,2-[[4-[[(2-hydroxyphenyl)methylideneamino]methyl]cyclohexyl]methyliminomethyl]phenol,C1CC(CCC1CN=CC2=CC=CC=C2O)CN=CC3=CC=CC=C3O,"InChI=1S/C22H26N2O2/c25-21-7-3-1-5-19(21)15-23-13-17-9-11-18(12-10-17)14-24-16-20-6-2-4-8-22(20)26/h1-8,15-18,25-26H,9-14H2",IQUQYVNGKZBPPJ-UHFFFAOYSA-N,C22H26N2O2,350.1994,-,-,Compound_7029,Spectra_7029
7030,NULL,CAS_RN: NULL,"4-acetyl-3-(4-bromophenyl)-5-hydroxy-2,3-dihydro-1H-pyridin-6-one",CC(=O)C1=C(C(=O)NCC1C2=CC=C(C=C2)Br)O,"InChI=1S/C13H12BrNO3/c1-7(16)11-10(6-15-13(18)12(11)17)8-2-4-9(14)5-3-8/h2-5,10,17H,6H2,1H3,(H,15,18)",TTZKMDIBSUJZIB-UHFFFAOYSA-N,C13H12BrNO3,309.0001,-,-,Compound_7030,Spectra_7030
7031,22276-64-8,CAS_RN: 22276-64-8,"2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline",COC1=C(C=C2C(=C1)CCN=C2C3=CC=CC=C3N)OC,"InChI=1S/C17H18N2O2/c1-20-15-9-11-7-8-19-17(13(11)10-16(15)21-2)12-5-3-4-6-14(12)18/h3-6,9-10H,7-8,18H2,1-2H3",ITIDQYYXNGYNAM-UHFFFAOYSA-N,C17H18N2O2,282.1368,-,-,Compound_7031,Spectra_7031
7032,NULL,CAS_RN: NULL,"5-(Methoxymethyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-ol",CC1=CC2=NC(=CC(=O)N2N1)COC,"InChI=1S/C9H11N3O2/c1-6-3-8-10-7(5-14-2)4-9(13)12(8)11-6/h3-4,11H,5H2,1-2H3",RSVRQCPLGMIUKG-UHFFFAOYSA-N,C9H11N3O2,193.0851,-,-,Compound_7032,Spectra_7032
7033,NULL,CAS_RN: NULL,"(E)-3-(4-Chlorophenyl)sulfonyl-4-[(2,6-dimethylpyrimidin-4-yl)amino]but-3-en-2-one",CC1=CC(=NC(=N1)C)N/C=C(\C(=O)C)/S(=O)(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C16H16ClN3O3S/c1-10-8-16(20-12(3)19-10)18-9-15(11(2)21)24(22,23)14-6-4-13(17)5-7-14/h4-9H,1-3H3,(H,18,19,20)/b15-9+",GBGURCRXAPXCOJ-OQLLNIDSSA-N,C16H16ClN3O3S,365.0601,-,-,Compound_7033,Spectra_7033
7034,NULL,CAS_RN: NULL,(E)-2-Tert-butylsulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile,CC(C)(C)S(=O)(=O)/C(=C/NN1CCCCC1)/C#N,"InChI=1S/C12H21N3O2S/c1-12(2,3)18(16,17)11(9-13)10-14-15-7-5-4-6-8-15/h10,14H,4-8H2,1-3H3/b11-10+",ZQAWWSINNBCEGN-ZHACJKMWSA-N,C12H21N3O2S,271.1354,-,-,Compound_7034,Spectra_7034
7035,175202-40-1,CAS_RN: 175202-40-1,5-(2-Pyridyl)thiophene-2-carboxamide,C1=CC=NC(=C1)C2=CC=C(S2)C(=O)N,"InChI=1S/C10H8N2OS/c11-10(13)9-5-4-8(14-9)7-3-1-2-6-12-7/h1-6H,(H2,11,13)",BPSZHKPVINNIBN-UHFFFAOYSA-N,C10H8N2OS,204.0357,DTXSID50381093,DTXSID50381093,Compound_7035,Spectra_7035
7036,NULL,CAS_RN: NULL,"N-[4-(3-Chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide",CC1=C(C=C(C=C1)C2=C(SC(=N2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)C)Cl,"InChI=1S/C19H14ClF3N2OS/c1-10-3-4-13(9-15(10)20)16-11(2)27-18(24-16)25-17(26)12-5-7-14(8-6-12)19(21,22)23/h3-9H,1-2H3,(H,24,25,26)",MDBFPYDDRUPBKZ-UHFFFAOYSA-N,C19H14ClF3N2OS,410.0467,-,-,Compound_7036,Spectra_7036
7037,NULL,CAS_RN: NULL,"N'-(4-Chlorophenyl)sulfonyl-2-(furan-2-ylmethylsulfonylmethyl)-1,3-thiazole-4-carbohydrazide",C1=COC(=C1)CS(=O)(=O)CC2=NC(=CS2)C(=O)NNS(=O)(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C16H14ClN3O6S3/c17-11-3-5-13(6-4-11)29(24,25)20-19-16(21)14-8-27-15(18-14)10-28(22,23)9-12-2-1-7-26-12/h1-8,20H,9-10H2,(H,19,21)",OAKVNBLXPWTHBN-UHFFFAOYSA-N,C16H14ClN3O6S3,474.9733,-,-,Compound_7037,Spectra_7037
7038,NULL,CAS_RN: NULL,5-(furan-2-ylmethylsulfonyl)-2-pyridin-4-ylpyrimidin-4-amine,C1=COC(=C1)CS(=O)(=O)C2=CN=C(N=C2N)C3=CC=NC=C3,"InChI=1S/C14H12N4O3S/c15-13-12(22(19,20)9-11-2-1-7-21-11)8-17-14(18-13)10-3-5-16-6-4-10/h1-8H,9H2,(H2,15,17,18)",PSFYTEUACAVARZ-UHFFFAOYSA-N,C14H12N4O3S,316.0630,-,-,Compound_7038,Spectra_7038
7039,NULL,CAS_RN: NULL,(E)-2-(Thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)anilino]prop-2-enenitrile,C1=CSC(=C1)C(=O)/C(=C/NC2=CC=C(C=C2)OC(F)(F)F)/C#N,"InChI=1S/C15H9F3N2O2S/c16-15(17,18)22-12-5-3-11(4-6-12)20-9-10(8-19)14(21)13-2-1-7-23-13/h1-7,9,20H/b10-9+",QTPRZYIEJOCKKZ-MDZDMXLPSA-N,C15H9F3N2O2S,338.0337,-,-,Compound_7039,Spectra_7039
7040,NULL,CAS_RN: NULL,"1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one",CC1=CSC2=C1C(=C(S2)C(=O)C=C(SC)SC)C,"InChI=1S/C13H14OS4/c1-7-6-17-13-11(7)8(2)12(18-13)9(14)5-10(15-3)16-4/h5-6H,1-4H3",VIFRAQAYRDAJCR-UHFFFAOYSA-N,C13H14OS4,313.9927,-,-,Compound_7040,Spectra_7040
7041,NULL,CAS_RN: NULL,5-(2-Methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide,CSC1=NC=CC(=N1)C2=CC=C(S2)S(=O)(=O)NC3=CC=CC(=C3)C(F)(F)F,"InChI=1S/C16H12F3N3O2S3/c1-25-15-20-8-7-12(21-15)13-5-6-14(26-13)27(23,24)22-11-4-2-3-10(9-11)16(17,18)19/h2-9,22H,1H3",DFEMVAGEHKTFNR-UHFFFAOYSA-N,C16H12F3N3O2S3,431.0044,-,-,Compound_7041,Spectra_7041
7042,NULL,CAS_RN: NULL,"(2E)-3-[(2-Chlorophenyl)amino]-2-{[3-(methylsulfanyl)-6,7-dihydro-2-benzothiophen-1-yl]carbonyl}acrylonitrile",CSC1=C2C=CCCC2=C(S1)C(=O)/C(=C/NC3=CC=CC=C3Cl)/C#N,"InChI=1S/C19H15ClN2OS2/c1-24-19-14-7-3-2-6-13(14)18(25-19)17(23)12(10-21)11-22-16-9-5-4-8-15(16)20/h3-5,7-9,11,22H,2,6H2,1H3/b12-11+",HIPRDDNGUCKRPG-VAWYXSNFSA-N,C19H15ClN2OS2,386.0314,-,-,Compound_7042,Spectra_7042
7043,NULL,CAS_RN: NULL,"2,3-Dichloro-N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylideneamino]benzamide",CC1(CCC2=C(O1)C=CC(=C2)C=NNC(=O)C3=C(C(=CC=C3)Cl)Cl)C,"InChI=1S/C19H18Cl2N2O2/c1-19(2)9-8-13-10-12(6-7-16(13)25-19)11-22-23-18(24)14-4-3-5-15(20)17(14)21/h3-7,10-11H,8-9H2,1-2H3,(H,23,24)",MEPKSOBJBOVASZ-UHFFFAOYSA-N,C19H18Cl2N2O2,376.0745,-,-,Compound_7043,Spectra_7043
7044,NULL,CAS_RN: NULL,"2-(benzenesulfonyl)-2-(1,3-dithiepan-2-ylidene)acetonitrile",C1CCSC(=C(C#N)S(=O)(=O)C2=CC=CC=C2)SC1,"InChI=1S/C13H13NO2S3/c14-10-12(13-17-8-4-5-9-18-13)19(15,16)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2",CUPHSJZFOJQLMX-UHFFFAOYSA-N,C13H13NO2S3,311.0108,-,-,Compound_7044,Spectra_7044
7045,NULL,CAS_RN: NULL,4-Methyl-N-{methyl[5-(trifluoromethyl)-2-pyridinyl]-lambda~4~-sulfanylidene}benzenesulfonamide,CC1=CC=C(C=C1)S(=O)(=O)/N=S(\C)/C2=NC=C(C=C2)C(F)(F)F,"InChI=1S/C14H13F3N2O2S2/c1-10-3-6-12(7-4-10)23(20,21)19-22(2)13-8-5-11(9-18-13)14(15,16)17/h3-9H,1-2H3",WGHGGZDBBFTPOJ-UHFFFAOYSA-N,C14H13F3N2O2S2,362.0371,-,-,Compound_7045,Spectra_7045
7046,NULL,CAS_RN: NULL,"4-(Isopropylsulfanyl)-1,3-dimethyl-N-[methyl(4-methylphenyl)oxido-lambda~6~-sulfanylidene]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide",CC1=CC=C(C=C1)S(=NC(=O)C2=CN=C3C(=C2SC(C)C)C(=NN3C)C)(=O)C,"InChI=1S/C20H24N4O2S2/c1-12(2)27-18-16(11-21-19-17(18)14(4)22-24(19)5)20(25)23-28(6,26)15-9-7-13(3)8-10-15/h7-12H,1-6H3",OMWOUIZTHKJPPJ-UHFFFAOYSA-N,C20H24N4O2S2,416.1341,-,-,Compound_7046,Spectra_7046
7047,NULL,CAS_RN: NULL,"Ethyl (E)-2-cyano-3-[(3-methyl-1,2-oxazol-5-yl)amino]prop-2-enoate",CCOC(=O)/C(=C/NC1=CC(=NO1)C)/C#N,"InChI=1S/C10H11N3O3/c1-3-15-10(14)8(5-11)6-12-9-4-7(2)13-16-9/h4,6,12H,3H2,1-2H3/b8-6+",MCGWZGRJGQUYQF-SOFGYWHQSA-N,C10H11N3O3,221.0800,-,-,Compound_7047,Spectra_7047
7048,NULL,CAS_RN: NULL,"(2E)-2-[(2,1,3-Benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile",CC(C)(C)C(=O)/C(=C/NC1=CC=CC2=NSN=C21)/C#N,"InChI=1S/C14H14N4OS/c1-14(2,3)13(19)9(7-15)8-16-10-5-4-6-11-12(10)18-20-17-11/h4-6,8,16H,1-3H3/b9-8+",QZOMZISEDDJTHO-CMDGGOBGSA-N,C14H14N4OS,286.0888,-,-,Compound_7048,Spectra_7048
7049,332-51-4,CAS_RN: 332-51-4,2-[(2-Phenoxyethyl)Thio]Acetic Acid,C1=CC=C(C=C1)OCCSCC(=O)O,"InChI=1S/C10H12O3S/c11-10(12)8-14-7-6-13-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)",SHWKIHWUFNTMIB-UHFFFAOYSA-N,C10H12O3S,212.0507,-,-,Compound_7049,Spectra_7049
7050,NULL,CAS_RN: NULL,methyl 2-[[2-(4-chlorophenyl)sulfanylpyridine-3-carbonyl]amino]acetate,COC(=O)CNC(=O)C1=C(N=CC=C1)SC2=CC=C(C=C2)Cl,"InChI=1S/C15H13ClN2O3S/c1-21-13(19)9-18-14(20)12-3-2-8-17-15(12)22-11-6-4-10(16)5-7-11/h2-8H,9H2,1H3,(H,18,20)",HTVRGIBPQJAQCU-UHFFFAOYSA-N,C15H13ClN2O3S,336.0335,-,-,Compound_7050,Spectra_7050
7051,2832-87-3,CAS_RN: 2832-87-3,"Ethyl 2-(3-thioxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate",CCOC(=O)CC1C(=S)NC2=CC=CC=C2S1,"InChI=1S/C12H13NO2S2/c1-2-15-11(14)7-10-12(16)13-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,16)",CTXDYDXAQWIFEN-UHFFFAOYSA-N,C12H13NO2S2,267.0388,DTXSID20381282,DTXSID20381282,Compound_7051,Spectra_7051
7052,NULL,CAS_RN: NULL,"Methyl 3-{2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamido}-2,6-dimethoxybenzoate",CC1=CC(=NC(=N1)SCC(=O)NC2=C(C(=C(C=C2)OC)C(=O)OC)OC)C,"InChI=1S/C18H21N3O5S/c1-10-8-11(2)20-18(19-10)27-9-14(22)21-12-6-7-13(24-3)15(16(12)25-4)17(23)26-5/h6-8H,9H2,1-5H3,(H,21,22)",WPFQIXFXOSWVIE-UHFFFAOYSA-N,C18H21N3O5S,391.1202,-,-,Compound_7052,Spectra_7052
7053,NULL,CAS_RN: NULL,methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate,CCOC(=O)C(CC1=CC=CC(=C1)C(=O)OC)NC(=O)C2=CC=CC=C2,"InChI=1S/C20H21NO5/c1-3-26-20(24)17(21-18(22)15-9-5-4-6-10-15)13-14-8-7-11-16(12-14)19(23)25-2/h4-12,17H,3,13H2,1-2H3,(H,21,22)",ZZRLJCSGHKQEQV-UHFFFAOYSA-N,C20H21NO5,355.1420,-,-,Compound_7053,Spectra_7053
7054,NULL,CAS_RN: NULL,"5-Chloro-2-hydroxy-1,3,6-triphenylpyridin-4-one",C1=CC=C(C=C1)C2=C(C(=C(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)Cl)O,"InChI=1S/C23H16ClNO2/c24-20-21(17-12-6-2-7-13-17)25(18-14-8-3-9-15-18)23(27)19(22(20)26)16-10-4-1-5-11-16/h1-15,26H",NRAIPRSFZBQYKG-UHFFFAOYSA-N,C23H16ClNO2,373.0870,-,-,Compound_7054,Spectra_7054
7055,NULL,CAS_RN: NULL,"4-Chloro-N-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-benzamide",C1C(OC2=CC=CC=C2O1)CNC(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C16H14ClNO3/c17-12-7-5-11(6-8-12)16(19)18-9-13-10-20-14-3-1-2-4-15(14)21-13/h1-8,13H,9-10H2,(H,18,19)",VQEGHBUQNBKNNQ-UHFFFAOYSA-N,C16H14ClNO3,303.0662,-,-,Compound_7055,Spectra_7055
7056,15981-92-7,CAS_RN: 15981-92-7,"3-(Hydroxymethyl)-8-methyl-2,3-dihydro-9H-2,5-methanopyrimido[2,1-b][1,5,3]dioxazepin-9-one",CC1=CN2C3CC(C(O3)CO)OC2=NC1=O,"InChI=1S/C10H12N2O4/c1-5-3-12-8-2-6(7(4-13)15-8)16-10(12)11-9(5)14/h3,6-8,13H,2,4H2,1H3",JCSNHEYOIASGKU-UHFFFAOYSA-N,C10H12N2O4,224.0797,DTXSID00936178,DTXSID00936178,Compound_7056,Spectra_7056
7057,23118-56-1,CAS_RN: 23118-56-1,"3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-furyl)-2,6-dimethyl-, diethyl ester",CCOC(=O)C1=C(NC(=C(C1C2=CC=CO2)C(=O)OCC)C)C,"InChI=1S/C17H21NO5/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3",QEHKCWCTQOSUOP-UHFFFAOYSA-N,C17H21NO5,319.1420,DTXSID20177687,DTXSID20177687,Compound_7057,Spectra_7057
7058,NULL,CAS_RN: NULL,"1-Benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione",C1=CC=C(C=C1)CN=C(C2=CC=CO2)N3C(=S)N=C(N(C3=S)CC4=CC=CC=C4)C5=CC=CO5,"InChI=1S/C26H20N4O2S2/c33-25-28-24(22-14-8-16-32-22)29(18-20-11-5-2-6-12-20)26(34)30(25)23(21-13-7-15-31-21)27-17-19-9-3-1-4-10-19/h1-16H,17-18H2",OWGBJISPDZNHMF-UHFFFAOYSA-N,C26H20N4O2S2,484.1028,-,-,Compound_7058,Spectra_7058
7059,NULL,CAS_RN: NULL,[[1-amino-2-(4-fluorophenyl)sulfonylethylidene]amino] 4-chlorobenzoate,C1=CC(=CC=C1C(=O)O/N=C(\CS(=O)(=O)C2=CC=C(C=C2)F)/N)Cl,"InChI=1S/C15H12ClFN2O4S/c16-11-3-1-10(2-4-11)15(20)23-19-14(18)9-24(21,22)13-7-5-12(17)6-8-13/h1-8H,9H2,(H2,18,19)",PQQHRENZAQIELQ-UHFFFAOYSA-N,C15H12ClFN2O4S,370.0190,-,-,Compound_7059,Spectra_7059
7060,NULL,CAS_RN: NULL,"4-Chloro-N'-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetyl]benzohydrazide",CC1=C(C(=C(C(=C1C)C)CSCC(=O)NNC(=O)C2=CC=C(C=C2)Cl)C)C,"InChI=1S/C21H25ClN2O2S/c1-12-13(2)15(4)19(16(5)14(12)3)10-27-11-20(25)23-24-21(26)17-6-8-18(22)9-7-17/h6-9H,10-11H2,1-5H3,(H,23,25)(H,24,26)",FYROXETUJBSLGY-UHFFFAOYSA-N,C21H25ClN2O2S,404.1325,-,-,Compound_7060,Spectra_7060
7061,NULL,CAS_RN: NULL,"N-Benzyl-N-[(3,4-dimethoxyphenyl)methyl]-4-(dipropylsulfamoyl)benzamide",CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)N(CC2=CC=CC=C2)CC3=CC(=C(C=C3)OC)OC,"InChI=1S/C29H36N2O5S/c1-5-18-31(19-6-2)37(33,34)26-15-13-25(14-16-26)29(32)30(21-23-10-8-7-9-11-23)22-24-12-17-27(35-3)28(20-24)36-4/h7-17,20H,5-6,18-19,21-22H2,1-4H3",ZXKKBAZLYCZOEP-UHFFFAOYSA-N,C29H36N2O5S,524.2345,-,-,Compound_7061,Spectra_7061
7062,20280-22-2,CAS_RN: 20280-22-2,"[(E)-1,3-Benzodioxol-5-ylmethylideneamino]urea",C1OC2=C(O1)C=C(C=C2)/C=N/NC(=O)N,"InChI=1S/C9H9N3O3/c10-9(13)12-11-4-6-1-2-7-8(3-6)15-5-14-7/h1-4H,5H2,(H3,10,12,13)/b11-4+",UXJOKOHHCILTGL-NYYWCZLTSA-N,C9H9N3O3,207.0644,-,-,Compound_7062,Spectra_7062
7063,NULL,CAS_RN: NULL,"4-[(2,6-dichlorophenyl)methylsulfanyl]pyrrolo[1,2-a]quinoxaline",C1=CC=C2C(=C1)N=C(C3=CC=CN23)SCC4=C(C=CC=C4Cl)Cl,"InChI=1S/C18H12Cl2N2S/c19-13-5-3-6-14(20)12(13)11-23-18-17-9-4-10-22(17)16-8-2-1-7-15(16)21-18/h1-10H,11H2",FQGSVAGPNWFPJO-UHFFFAOYSA-N,C18H12Cl2N2S,358.0098,-,-,Compound_7063,Spectra_7063
7064,NULL,CAS_RN: NULL,"Ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)pyridin-2-yl]amino]pyrimidine-5-carbonyl]carbamate",CCOC(=O)NC(=O)C1=CN(C(=O)NC1=O)NC2=CC=CC(=N2)C(F)(F)F,"InChI=1S/C14H12F3N5O5/c1-2-27-13(26)20-11(24)7-6-22(12(25)19-10(7)23)21-9-5-3-4-8(18-9)14(15,16)17/h3-6H,2H2,1H3,(H,18,21)(H,19,23,25)(H,20,24,26)",LWKWERKRTNXROW-UHFFFAOYSA-N,C14H12F3N5O5,387.0791,-,-,Compound_7064,Spectra_7064
7065,NULL,CAS_RN: NULL,1-[[N-(Benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(furan-2-ylmethyl)thiourea,C1CCN(C1)C(=NS(=O)(=O)C2=CC=CC=C2)NNC(=S)NCC3=CC=CO3,"InChI=1S/C17H21N5O3S2/c23-27(24,15-8-2-1-3-9-15)21-16(22-10-4-5-11-22)19-20-17(26)18-13-14-7-6-12-25-14/h1-3,6-9,12H,4-5,10-11,13H2,(H,19,21)(H2,18,20,26)",DFGGOYMHRWHVSH-UHFFFAOYSA-N,C17H21N5O3S2,407.1086,-,-,Compound_7065,Spectra_7065
7066,NULL,CAS_RN: NULL,"2-(2,5-Dimethylbenzyl)-1,6,8-trimethyl-1,6-dihydrodipyrazolo[3,4-b:3',4'-d]pyridin-3(2H)-one",CC1=CC(=C(C=C1)C)CN2C(=O)C3=CN=C4C(=C3N2C)C(=NN4C)C,"InChI=1S/C19H21N5O/c1-11-6-7-12(2)14(8-11)10-24-19(25)15-9-20-18-16(17(15)23(24)5)13(3)21-22(18)4/h6-9H,10H2,1-5H3",YCRGRAWSUYJKHE-UHFFFAOYSA-N,C19H21N5O,335.1746,-,-,Compound_7066,Spectra_7066
7067,NULL,CAS_RN: NULL,"2,6-Dimethoxy-N-(1,1,3,3,6-pentamethyl-7-nitro-2H-inden-5-yl)benzamide",CC1=C(C=C2C(=C1[N+](=O)[O-])C(CC2(C)C)(C)C)NC(=O)C3=C(C=CC=C3OC)OC,"InChI=1S/C23H28N2O5/c1-13-15(24-21(26)18-16(29-6)9-8-10-17(18)30-7)11-14-19(20(13)25(27)28)23(4,5)12-22(14,2)3/h8-11H,12H2,1-7H3,(H,24,26)",AKKFSQAKFVHZJI-UHFFFAOYSA-N,C23H28N2O5,412.1998,-,-,Compound_7067,Spectra_7067
7068,39263-80-4,CAS_RN: 39263-80-4,"2-Phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione",C1CCC2(C1)NC(=S)N(N2)C3=CC=CC=C3,"InChI=1S/C12H15N3S/c16-11-13-12(8-4-5-9-12)14-15(11)10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2,(H,13,16)",YOVKZKLGVGKTHH-UHFFFAOYSA-N,C12H15N3S,233.0987,DTXSID80351062,DTXSID80351062,Compound_7068,Spectra_7068
7069,NULL,CAS_RN: NULL,"(5-aminotriazolo[1,5-a]quinazolin-3-yl)-morpholin-4-ylmethanone",C1COCCN1C(=O)C2=C3N=C(C4=CC=CC=C4N3N=N2)N,"InChI=1S/C14H14N6O2/c15-12-9-3-1-2-4-10(9)20-13(16-12)11(17-18-20)14(21)19-5-7-22-8-6-19/h1-4H,5-8H2,(H2,15,16)",BOKJRPZPDJRUTN-UHFFFAOYSA-N,C14H14N6O2,298.1178,-,-,Compound_7069,Spectra_7069
7070,883007-27-0,CAS_RN: 883007-27-0,(E)-2-(Cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enenitrile,CN(C)/C=C(\C#N)/C(=O)C1CC1,"InChI=1S/C9H12N2O/c1-11(2)6-8(5-10)9(12)7-3-4-7/h6-7H,3-4H2,1-2H3/b8-6+",IPHVCQSSBNWGDR-SOFGYWHQSA-N,C9H12N2O,164.0950,-,-,Compound_7070,Spectra_7070
7071,NULL,CAS_RN: NULL,"2,4-Dichloro-N-(pyridin-3-ylmethyl)aniline",C1=CC(=CN=C1)CNC2=C(C=C(C=C2)Cl)Cl,"InChI=1S/C12H10Cl2N2/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2",HNQDMSRGKGZQMN-UHFFFAOYSA-N,C12H10Cl2N2,252.0221,-,-,Compound_7071,Spectra_7071
7072,NULL,CAS_RN: NULL,"2-N,5-N-Dibenzylpyrrolidine-2,5-dicarboxamide",C1CC(NC1C(=O)NCC2=CC=CC=C2)C(=O)NCC3=CC=CC=C3,"InChI=1S/C20H23N3O2/c24-19(21-13-15-7-3-1-4-8-15)17-11-12-18(23-17)20(25)22-14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,21,24)(H,22,25)",OAUYSAAGFIBUQU-UHFFFAOYSA-N,C20H23N3O2,337.1790,-,-,Compound_7072,Spectra_7072
7073,NULL,CAS_RN: NULL,1-[(2-fluorophenyl)methyl]-3-(2-methylsulfanylphenyl)urea,CSC1=CC=CC=C1NC(=O)NCC2=CC=CC=C2F,"InChI=1S/C15H15FN2OS/c1-20-14-9-5-4-8-13(14)18-15(19)17-10-11-6-2-3-7-12(11)16/h2-9H,10H2,1H3,(H2,17,18,19)",WOBKWYUKKIPUGF-UHFFFAOYSA-N,C15H15FN2OS,290.0889,-,-,Compound_7073,Spectra_7073
7074,NULL,CAS_RN: NULL,"N-(2,3-Dihydroindole-1-carbothioyl)-5-(2-phenylethynyl)pyridine-3-carboxamide",C1CN(C2=CC=CC=C21)C(=S)NC(=O)C3=CN=CC(=C3)C#CC4=CC=CC=C4,"InChI=1S/C23H17N3OS/c27-22(25-23(28)26-13-12-19-8-4-5-9-21(19)26)20-14-18(15-24-16-20)11-10-17-6-2-1-3-7-17/h1-9,14-16H,12-13H2,(H,25,27,28)",ATGDVLZIMVZXBD-UHFFFAOYSA-N,C23H17N3OS,383.1092,-,-,Compound_7074,Spectra_7074
7075,NULL,CAS_RN: NULL,"1-(tert-butyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde oxime",CC1=C(C(=NN1C(C)(C)C)C)/C=N/O,"InChI=1S/C10H17N3O/c1-7-9(6-11-14)8(2)13(12-7)10(3,4)5/h6,14H,1-5H3/b11-6+",MGXXZRRADAQHMW-IZZDOVSWSA-N,C10H17N3O,195.1372,-,-,Compound_7075,Spectra_7075
7076,666724-62-5,CAS_RN: 666724-62-5,"3-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-thiophenecarbohydrazide",CC1=CC=C(N1C2=C(SC=C2)C(=O)NN)C,"InChI=1S/C11H13N3OS/c1-7-3-4-8(2)14(7)9-5-6-16-10(9)11(15)13-12/h3-6H,12H2,1-2H3,(H,13,15)",OJPXCOCLYNNCHS-UHFFFAOYSA-N,C11H13N3OS,235.0779,DTXSID80384451,DTXSID80384451,Compound_7076,Spectra_7076
7077,NULL,CAS_RN: NULL,7-Chloro-N-(2-chlorophenyl)quinolin-4-amine,C1=CC=C(C(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)Cl,"InChI=1S/C15H10Cl2N2/c16-10-5-6-11-13(7-8-18-15(11)9-10)19-14-4-2-1-3-12(14)17/h1-9H,(H,18,19)",NDIPGEVNQNJZKH-UHFFFAOYSA-N,C15H10Cl2N2,288.0221,-,-,Compound_7077,Spectra_7077
7078,NULL,CAS_RN: NULL,1-benzyl-3-(propan-2-ylideneamino)urea,CC(=NNC(=O)NCC1=CC=CC=C1)C,"InChI=1S/C11H15N3O/c1-9(2)13-14-11(15)12-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H2,12,14,15)",RIBQMWQHRBZVMP-UHFFFAOYSA-N,C11H15N3O,205.1215,-,-,Compound_7078,Spectra_7078
7079,29582-31-8,CAS_RN: 29582-31-8,3-(4-Ethoxybenzoyl)acrylic acid,CCOC1=CC=C(C=C1)C(=O)/C=C/C(=O)O,"InChI=1S/C12H12O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-8H,2H2,1H3,(H,14,15)/b8-7+",WKIKNOMECIZQHQ-BQYQJAHWSA-N,C12H12O4,220.0736,-,-,Compound_7079,Spectra_7079
7080,NULL,CAS_RN: NULL,"N'-[2,5-Bis(2,2,2-trifluoroethoxy)benzoyl]thiophene-2-carbohydrazide",C1=CSC(=C1)C(=O)NNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,"InChI=1S/C16H12F6N2O4S/c17-15(18,19)7-27-9-3-4-11(28-8-16(20,21)22)10(6-9)13(25)23-24-14(26)12-2-1-5-29-12/h1-6H,7-8H2,(H,23,25)(H,24,26)",FMZOLTMGGNWCOB-UHFFFAOYSA-N,C16H12F6N2O4S,442.0422,-,-,Compound_7080,Spectra_7080
7081,NULL,CAS_RN: NULL,"N-Phenyl-2-[[4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide",C1=CC=C(C=C1)COC2=CC=C(C=C2)N3C=NN=C3SCC(=O)NC4=CC=CC=C4,"InChI=1S/C23H20N4O2S/c28-22(25-19-9-5-2-6-10-19)16-30-23-26-24-17-27(23)20-11-13-21(14-12-20)29-15-18-7-3-1-4-8-18/h1-14,17H,15-16H2,(H,25,28)",ZNMXGXGZRUKIRZ-UHFFFAOYSA-N,C23H20N4O2S,416.1307,-,-,Compound_7081,Spectra_7081
7082,NULL,CAS_RN: NULL,"7-Hydroxy-4-({[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}methyl)-2H-chromen-2-one",CSC1=NN=C(S1)SCC2=CC(=O)OC3=C2C=CC(=C3)O,"InChI=1S/C13H10N2O3S3/c1-19-12-14-15-13(21-12)20-6-7-4-11(17)18-10-5-8(16)2-3-9(7)10/h2-5,16H,6H2,1H3",HVKLBRGQHLBKOK-UHFFFAOYSA-N,C13H10N2O3S3,337.9854,-,-,Compound_7082,Spectra_7082
7083,NULL,CAS_RN: NULL,"4-Chloro-N'-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)benzohydrazide",C1=CSC(=C1)C2=NSC(=N2)NNC(=O)C3=CC=C(C=C3)Cl,"InChI=1S/C13H9ClN4OS2/c14-9-5-3-8(4-6-9)12(19)16-17-13-15-11(18-21-13)10-2-1-7-20-10/h1-7H,(H,16,19)(H,15,17,18)",ZFQVZYRNKXDEMC-UHFFFAOYSA-N,C13H9ClN4OS2,335.9906,-,-,Compound_7083,Spectra_7083
7084,NULL,CAS_RN: NULL,"N'',N'''-Di-(1E,2E)-2-buten-1-ylidenecarbonohydrazide",C/C=C/C=N/NC(=O)N/N=C/C=C/C,"InChI=1S/C9H14N4O/c1-3-5-7-10-12-9(14)13-11-8-6-4-2/h3-8H,1-2H3,(H2,12,13,14)/b5-3+,6-4+,10-7+,11-8+",HPRSHVDHVRKXRU-FPTHMUSISA-N,C9H14N4O,194.1168,-,-,Compound_7084,Spectra_7084
7085,264616-57-1,CAS_RN: 264616-57-1,4-{3-[3-(Trifluoromethyl)phenyl]isoxazol-5-yl}pyrimidin-2-amine,C1=CC(=CC(=C1)C(F)(F)F)C2=NOC(=C2)C3=NC(=NC=C3)N,"InChI=1S/C14H9F3N4O/c15-14(16,17)9-3-1-2-8(6-9)11-7-12(22-21-11)10-4-5-19-13(18)20-10/h1-7H,(H2,18,19,20)",BFSRVFMHEKYHRC-UHFFFAOYSA-N,C14H9F3N4O,306.0728,DTXSID30372580,DTXSID30372580,Compound_7085,Spectra_7085
7086,NULL,CAS_RN: NULL,1-[3-(4-Chlorophenylaminocarbonyl)benzyl]-5-(trifluoromethyl)-2-pyridone,C1=CC(=CC(=C1)CN2C=C(C=CC2=O)C(F)(F)F)C(=O)NC3=CC=C(C=C3)Cl,"InChI=1S/C20H14ClF3N2O2/c21-16-5-7-17(8-6-16)25-19(28)14-3-1-2-13(10-14)11-26-12-15(20(22,23)24)4-9-18(26)27/h1-10,12H,11H2,(H,25,28)",TWJOSJKRELOQDB-UHFFFAOYSA-N,C20H14ClF3N2O2,406.0696,-,-,Compound_7086,Spectra_7086
7087,113858-90-5,CAS_RN: 113858-90-5,Ethyl 5-cyano-6-mercapto-2-methylnicotinate,CCOC(=O)C1=C(NC(=S)C(=C1)C#N)C,"InChI=1S/C10H10N2O2S/c1-3-14-10(13)8-4-7(5-11)9(15)12-6(8)2/h4H,3H2,1-2H3,(H,12,15)",YMUNSRSFLNLDAF-UHFFFAOYSA-N,C10H10N2O2S,222.0463,DTXSID90352227,DTXSID90352227,Compound_7087,Spectra_7087
7088,NULL,CAS_RN: NULL,"4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-(4-chlorophenyl)-1,3-thiazole",CC1=C(SC2=C1C=C(C=C2)Cl)C3=CSC(=N3)C4=CC=C(C=C4)Cl,"InChI=1S/C18H11Cl2NS2/c1-10-14-8-13(20)6-7-16(14)23-17(10)15-9-22-18(21-15)11-2-4-12(19)5-3-11/h2-9H,1H3",NWXBWGLFCQEUSD-UHFFFAOYSA-N,C18H11Cl2NS2,374.9710,-,-,Compound_7088,Spectra_7088
7089,NULL,CAS_RN: NULL,"(E)-3-(Dimethylamino)-1-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one",CC1=NC(=CS1)C(=O)/C=C/N(C)C,"InChI=1S/C9H12N2OS/c1-7-10-8(6-13-7)9(12)4-5-11(2)3/h4-6H,1-3H3/b5-4+",OCQUCYROGYMXCZ-SNAWJCMRSA-N,C9H12N2OS,196.0670,-,-,Compound_7089,Spectra_7089
7090,NULL,CAS_RN: NULL,"N'-(2,5-Dichlorophenyl)thiolane-2-carbohydrazide",C1CC(SC1)C(=O)NNC2=C(C=CC(=C2)Cl)Cl,"InChI=1S/C11H12Cl2N2OS/c12-7-3-4-8(13)9(6-7)14-15-11(16)10-2-1-5-17-10/h3-4,6,10,14H,1-2,5H2,(H,15,16)",TYJVXBISTXIYQO-UHFFFAOYSA-N,C11H12Cl2N2OS,290.0047,-,-,Compound_7090,Spectra_7090
7091,NULL,CAS_RN: NULL,N-(4-Chlorophenyl)-2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide,CC(C)N1C2=C(C=C(C=C2)Cl)N=C1SCC(=O)NC3=CC=C(C=C3)Cl,"InChI=1S/C18H17Cl2N3OS/c1-11(2)23-16-8-5-13(20)9-15(16)22-18(23)25-10-17(24)21-14-6-3-12(19)4-7-14/h3-9,11H,10H2,1-2H3,(H,21,24)",FYIZUIBKINKDEH-UHFFFAOYSA-N,C18H17Cl2N3OS,393.0469,-,-,Compound_7091,Spectra_7091
7092,NULL,CAS_RN: NULL,[5-(5-methyl-1-phenylpyrazol-4-yl)pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone,CC1=C(SN=N1)C(=O)N2C(=CC=N2)C3=C(N(N=C3)C4=CC=CC=C4)C,"InChI=1S/C17H14N6OS/c1-11-16(25-21-20-11)17(24)23-15(8-9-18-23)14-10-19-22(12(14)2)13-6-4-3-5-7-13/h3-10H,1-2H3",ACWLBAKNENMBHY-UHFFFAOYSA-N,C17H14N6OS,350.0950,-,-,Compound_7092,Spectra_7092
7093,NULL,CAS_RN: NULL,"methyl 2,5-dimethyl-4-[[methyl-(5-nitropyridin-2-yl)amino]sulfamoyl]furan-3-carboxylate",CC1=C(C(=C(O1)C)S(=O)(=O)NN(C)C2=NC=C(C=C2)[N+](=O)[O-])C(=O)OC,"InChI=1S/C14H16N4O7S/c1-8-12(14(19)24-4)13(9(2)25-8)26(22,23)16-17(3)11-6-5-10(7-15-11)18(20)21/h5-7,16H,1-4H3",UXQYOOZRTIDDIJ-UHFFFAOYSA-N,C14H16N4O7S,384.0740,-,-,Compound_7093,Spectra_7093
7094,NULL,CAS_RN: NULL,N-(Benzo[d]thiazol-2-yl)-5-methoxy-1H-indole-2-carboxamide,COC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=NC4=CC=CC=C4S3,"InChI=1S/C17H13N3O2S/c1-22-11-6-7-12-10(8-11)9-14(18-12)16(21)20-17-19-13-4-2-3-5-15(13)23-17/h2-9,18H,1H3,(H,19,20,21)",QAEMTMUJMKNASA-UHFFFAOYSA-N,C17H13N3O2S,323.0728,-,-,Compound_7094,Spectra_7094
7095,NULL,CAS_RN: NULL,"[(E)-6,7-Dihydro-5H-1-benzofuran-4-ylideneamino] 2,4-dichlorobenzoate",C1CC2=C(C=CO2)/C(=N/OC(=O)C3=C(C=C(C=C3)Cl)Cl)/C1,"InChI=1S/C15H11Cl2NO3/c16-9-4-5-10(12(17)8-9)15(19)21-18-13-2-1-3-14-11(13)6-7-20-14/h4-8H,1-3H2/b18-13+",BWSJXFPGAQJCJD-QGOAFFKASA-N,C15H11Cl2NO3,323.0116,-,-,Compound_7095,Spectra_7095
7096,306936-14-1,CAS_RN: 306936-14-1,"2,5-Dimethyl-1-(2-thienylmethyl)pyrrole-3-carboxylic acid",CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)O,"InChI=1S/C12H13NO2S/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)",MYRBXKXOHIDTFU-UHFFFAOYSA-N,C12H13NO2S,235.0667,DTXSID20371264,DTXSID20371264,Compound_7096,Spectra_7096
7097,NULL,CAS_RN: NULL,(E)-N-(4-imidazol-1-yl-2-methylphenyl)-3-phenylprop-2-enamide,CC1=C(C=CC(=C1)N2C=CN=C2)NC(=O)/C=C/C3=CC=CC=C3,"InChI=1S/C19H17N3O/c1-15-13-17(22-12-11-20-14-22)8-9-18(15)21-19(23)10-7-16-5-3-2-4-6-16/h2-14H,1H3,(H,21,23)/b10-7+",QLPUMJRVDWCCEI-JXMROGBWSA-N,C19H17N3O,303.1372,-,-,Compound_7097,Spectra_7097
7098,NULL,CAS_RN: NULL,"5-[[2-(ethoxymethyl)-5-(4-methoxyphenyl)phenyl]methyl]-1H-1,2,4-triazole",CCOCC1=C(C=C(C=C1)C2=CC=C(C=C2)OC)CC3=NC=NN3,"InChI=1S/C19H21N3O2/c1-3-24-12-16-5-4-15(14-6-8-18(23-2)9-7-14)10-17(16)11-19-20-13-21-22-19/h4-10,13H,3,11-12H2,1-2H3,(H,20,21,22)",QEOZCVIDKVKWLJ-UHFFFAOYSA-N,C19H21N3O2,323.1634,-,-,Compound_7098,Spectra_7098
7099,NULL,CAS_RN: NULL,"3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione",COC1=CC=CC(=C1)NC2=C(C(=O)C2=O)NC3=CC(=CC=C3)OC,"InChI=1S/C18H16N2O4/c1-23-13-7-3-5-11(9-13)19-15-16(18(22)17(15)21)20-12-6-4-8-14(10-12)24-2/h3-10,19-20H,1-2H3",VQTMXGBNBYBMOF-UHFFFAOYSA-N,C18H16N2O4,324.1110,-,-,Compound_7099,Spectra_7099
7100,NULL,CAS_RN: NULL,[[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate,CC(=O)N1CCC(CC1)C(=O)ON=C(C2=CC=C(C=C2)Cl)N,"InChI=1S/C15H18ClN3O3/c1-10(20)19-8-6-12(7-9-19)15(21)22-18-14(17)11-2-4-13(16)5-3-11/h2-5,12H,6-9H2,1H3,(H2,17,18)",LIRZGSMUSYHKHF-UHFFFAOYSA-N,C15H18ClN3O3,323.1037,-,-,Compound_7100,Spectra_7100
7101,NULL,CAS_RN: NULL,4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-N-prop-2-enylpiperazine-1-carbothioamide,C=CCNC(=S)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl,"InChI=1S/C14H16ClF3N4S/c1-2-3-19-13(23)22-6-4-21(5-7-22)12-11(15)8-10(9-20-12)14(16,17)18/h2,8-9H,1,3-7H2,(H,19,23)",CMFYJOVOYDSPRK-UHFFFAOYSA-N,C14H16ClF3N4S,364.0736,-,-,Compound_7101,Spectra_7101
7102,NULL,CAS_RN: NULL,Ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate,CCOC(=O)CS/C(=C(/C#N)\C(=O)OCC)/NC1=CC=CC=C1C(F)(F)F,"InChI=1S/C17H17F3N2O4S/c1-3-25-14(23)10-27-15(11(9-21)16(24)26-4-2)22-13-8-6-5-7-12(13)17(18,19)20/h5-8,22H,3-4,10H2,1-2H3/b15-11-",JKXBZCRFARDOEK-PTNGSMBKSA-N,C17H17F3N2O4S,402.0861,-,-,Compound_7102,Spectra_7102
7103,NULL,CAS_RN: NULL,"(3,5-Dimethylisoxazol-4-yl)[4-(2-methoxyphenyl)piperazino]methanone",CC1=C(C(=NO1)C)C(=O)N2CCN(CC2)C3=CC=CC=C3OC,"InChI=1S/C17H21N3O3/c1-12-16(13(2)23-18-12)17(21)20-10-8-19(9-11-20)14-6-4-5-7-15(14)22-3/h4-7H,8-11H2,1-3H3",UJJNRJKNNJJNNY-UHFFFAOYSA-N,C17H21N3O3,315.1583,-,-,Compound_7103,Spectra_7103
7104,NULL,CAS_RN: NULL,"ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)pyridin-2-yl]amino]pyrrole-3-carboxylate",CCOC(=O)C1=C(N(C(=C1)C)N(C)C2=NC=CC(=C2)C(F)(F)F)C,"InChI=1S/C16H18F3N3O2/c1-5-24-15(23)13-8-10(2)22(11(13)3)21(4)14-9-12(6-7-20-14)16(17,18)19/h6-9H,5H2,1-4H3",XBQCSLQPTKBKTQ-UHFFFAOYSA-N,C16H18F3N3O2,341.1351,-,-,Compound_7104,Spectra_7104
7105,NULL,CAS_RN: NULL,"5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carbonitrile",CSC1=NN(C(=C1C#N)N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl,"InChI=1S/C12H7Cl2F3N4S/c1-22-11-6(4-18)10(19)21(20-11)9-7(13)2-5(3-8(9)14)12(15,16)17/h2-3H,19H2,1H3",IVGTVZGLPHBTJV-UHFFFAOYSA-N,C12H7Cl2F3N4S,365.9721,-,-,Compound_7105,Spectra_7105
7106,NULL,CAS_RN: NULL,"4-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]morpholine",CC1=CC=C(C=C1)S(=O)(=O)CC2=CSC(=N2)N3CCOCC3,"InChI=1S/C15H18N2O3S2/c1-12-2-4-14(5-3-12)22(18,19)11-13-10-21-15(16-13)17-6-8-20-9-7-17/h2-5,10H,6-9,11H2,1H3",PZLFITBYMPDLCF-UHFFFAOYSA-N,C15H18N2O3S2,338.0759,-,-,Compound_7106,Spectra_7106
7107,NULL,CAS_RN: NULL,(1E)-N-(4-Chloroanilino)-1-thiophen-3-ylsulfonylmethanimidoyl cyanide,C1=CC(=CC=C1N/N=C(\C#N)/S(=O)(=O)C2=CSC=C2)Cl,"InChI=1S/C12H8ClN3O2S2/c13-9-1-3-10(4-2-9)15-16-12(7-14)20(17,18)11-5-6-19-8-11/h1-6,8,15H/b16-12+",IYPOSODIQIFIMQ-FOWTUZBSSA-N,C12H8ClN3O2S2,324.9746,-,-,Compound_7107,Spectra_7107
7108,NULL,CAS_RN: NULL,4-amino-2-pyridin-4-ylpyrimidine-5-carbothioamide,C1=CN=CC=C1C2=NC=C(C(=N2)N)C(=S)N,"InChI=1S/C10H9N5S/c11-8-7(9(12)16)5-14-10(15-8)6-1-3-13-4-2-6/h1-5H,(H2,12,16)(H2,11,14,15)",AWCNBXLYCVAMPT-UHFFFAOYSA-N,C10H9N5S,231.0579,-,-,Compound_7108,Spectra_7108
7109,NULL,CAS_RN: NULL,"Ethyl 7-oxo-3-phenyl-2-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-6-carboxylate",CCOC(=O)C1=CNC2=C(C1=O)SC(=C2C3=CC=CC=C3)C(F)(F)F,"InChI=1S/C17H12F3NO3S/c1-2-24-16(23)10-8-21-12-11(9-6-4-3-5-7-9)15(17(18,19)20)25-14(12)13(10)22/h3-8H,2H2,1H3,(H,21,22)",RRAHAOGMBFISFL-UHFFFAOYSA-N,C17H12F3NO3S,367.0490,-,-,Compound_7109,Spectra_7109
7110,NULL,CAS_RN: NULL,4-Phenyl-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide,C1=CC=C(C=C1)C2=C(SC(=C2)C(=O)NC3=CC=CC(=C3)C(F)(F)F)C(F)(F)F,"InChI=1S/C19H11F6NOS/c20-18(21,22)12-7-4-8-13(9-12)26-17(27)15-10-14(11-5-2-1-3-6-11)16(28-15)19(23,24)25/h1-10H,(H,26,27)",YHUOBMXRDLQVOH-UHFFFAOYSA-N,C19H11F6NOS,415.0466,-,-,Compound_7110,Spectra_7110
7111,NULL,CAS_RN: NULL,"[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate",C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(=NOC(=O)C2=CSC(=C2)[N+](=O)[O-])N,"InChI=1S/C14H7F6N3O4S/c15-13(16,17)8-1-6(2-9(4-8)14(18,19)20)11(21)22-27-12(24)7-3-10(23(25)26)28-5-7/h1-5H,(H2,21,22)",WVEBCSOMOQRYCT-UHFFFAOYSA-N,C14H7F6N3O4S,427.0061,-,-,Compound_7111,Spectra_7111
7112,NULL,CAS_RN: NULL,"4-Isothiazolecarbonitrile, 5-phenyl-3-(1-pyrrolidinyl)-",C1CCN(C1)C2=NSC(=C2C#N)C3=CC=CC=C3,"InChI=1S/C14H13N3S/c15-10-12-13(11-6-2-1-3-7-11)18-16-14(12)17-8-4-5-9-17/h1-3,6-7H,4-5,8-9H2",LACGKDYFHSVEQJ-UHFFFAOYSA-N,C14H13N3S,255.0830,-,-,Compound_7112,Spectra_7112
7113,NULL,CAS_RN: NULL,"2-propan-2-yl-5-thieno[3,2-b]thiophen-5-yl-1,3,4-oxadiazole",CC(C)C1=NN=C(O1)C2=CC3=C(S2)C=CS3,"InChI=1S/C11H10N2OS2/c1-6(2)10-12-13-11(14-10)9-5-8-7(16-9)3-4-15-8/h3-6H,1-2H3",NAQOCAVLZDQRLA-UHFFFAOYSA-N,C11H10N2OS2,250.0235,-,-,Compound_7113,Spectra_7113
7114,NULL,CAS_RN: NULL,(NE)-N-[(5-thiophen-2-ylthiophen-2-yl)methylidene]hydroxylamine,C1=CSC(=C1)C2=CC=C(S2)/C=N/O,"InChI=1S/C9H7NOS2/c11-10-6-7-3-4-9(13-7)8-2-1-5-12-8/h1-6,11H/b10-6+",JGJDBQGWTDEWKE-UXBLZVDNSA-N,C9H7NOS2,208.9969,-,-,Compound_7114,Spectra_7114
7115,NULL,CAS_RN: NULL,"3,4-Dichloro-N-(2,6-difluorophenyl)benzenesulfonamide",C1=CC(=C(C(=C1)F)NS(=O)(=O)C2=CC(=C(C=C2)Cl)Cl)F,"InChI=1S/C12H7Cl2F2NO2S/c13-8-5-4-7(6-9(8)14)20(18,19)17-12-10(15)2-1-3-11(12)16/h1-6,17H",NWKAAWRLKQJWIP-UHFFFAOYSA-N,C12H7Cl2F2NO2S,336.9543,-,-,Compound_7115,Spectra_7115
7116,NULL,CAS_RN: NULL,Methyl 3-[5-(1H-pyrazol-5-yl)furan-2-yl]thiophene-2-carboxylate,COC(=O)C1=C(C=CS1)C2=CC=C(O2)C3=CC=NN3,"InChI=1S/C13H10N2O3S/c1-17-13(16)12-8(5-7-19-12)10-2-3-11(18-10)9-4-6-14-15-9/h2-7H,1H3,(H,14,15)",WMBHJONOSHBKTJ-UHFFFAOYSA-N,C13H10N2O3S,274.0412,-,-,Compound_7116,Spectra_7116
7117,NULL,CAS_RN: NULL,"2-(1-adamantyl)-5H-thieno[3',2':5,6]thiino[4,3-d]pyrimidine",C1C2CC3CC1CC(C2)(C3)C4=NC=C5CSC6=C(C5=N4)C=CS6,"InChI=1S/C19H20N2S2/c1-2-22-17-15(1)16-14(10-23-17)9-20-18(21-16)19-6-11-3-12(7-19)5-13(4-11)8-19/h1-2,9,11-13H,3-8,10H2",IWHWJQUBASUAHX-UHFFFAOYSA-N,C19H20N2S2,340.1068,-,-,Compound_7117,Spectra_7117
7118,NULL,CAS_RN: NULL,"4-(Dimethylamino)-3,5-difluoro-N-(pyridin-3-ylmethylcarbamoyl)benzamide",CN(C)C1=C(C=C(C=C1F)C(=O)NC(=O)NCC2=CN=CC=C2)F,"InChI=1S/C16H16F2N4O2/c1-22(2)14-12(17)6-11(7-13(14)18)15(23)21-16(24)20-9-10-4-3-5-19-8-10/h3-8H,9H2,1-2H3,(H2,20,21,23,24)",BAQAIZDSTKHCIK-UHFFFAOYSA-N,C16H16F2N4O2,334.1241,-,-,Compound_7118,Spectra_7118
7119,NULL,CAS_RN: NULL,N-(Pyrimidin-2-ylcarbamoyl)thiadiazole-4-carboxamide,C1=CN=C(N=C1)NC(=O)NC(=O)C2=CSN=N2,"InChI=1S/C8H6N6O2S/c15-6(5-4-17-14-13-5)11-8(16)12-7-9-2-1-3-10-7/h1-4H,(H2,9,10,11,12,15,16)",NIPXFBCBCTVEQN-UHFFFAOYSA-N,C8H6N6O2S,250.0273,-,-,Compound_7119,Spectra_7119
7120,NULL,CAS_RN: NULL,methyl 5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate,CC1=C(C=C(O1)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)OC)C(=O)OC,"InChI=1S/C18H22N2O6S/c1-13-16(18(21)25-3)12-17(26-13)27(22,23)20-10-8-19(9-11-20)14-4-6-15(24-2)7-5-14/h4-7,12H,8-11H2,1-3H3",FTEPIESIAHVUGB-UHFFFAOYSA-N,C18H22N2O6S,394.1199,-,-,Compound_7120,Spectra_7120
7121,NULL,CAS_RN: NULL,"1,5-Dimethyl-N-[(1-methylpyrrol-2-yl)methyl]pyrazole-3-carboxamide",CC1=CC(=NN1C)C(=O)NCC2=CC=CN2C,"InChI=1S/C12H16N4O/c1-9-7-11(14-16(9)3)12(17)13-8-10-5-4-6-15(10)2/h4-7H,8H2,1-3H3,(H,13,17)",WPAZZFXQFHTPIK-UHFFFAOYSA-N,C12H16N4O,232.1324,-,-,Compound_7121,Spectra_7121
7122,NULL,CAS_RN: NULL,"2-Phenyl-N,N-bis(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide",C1=CC=C(C=C1)C2=NC(=CS2)C(=O)N(CC3=CC=CC=N3)CC4=CC=CC=N4,"InChI=1S/C22H18N4OS/c27-22(20-16-28-21(25-20)17-8-2-1-3-9-17)26(14-18-10-4-6-12-23-18)15-19-11-5-7-13-24-19/h1-13,16H,14-15H2",SBCMIYBIOAPBLD-UHFFFAOYSA-N,C22H18N4OS,386.1201,-,-,Compound_7122,Spectra_7122
7123,NULL,CAS_RN: NULL,"4-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole",C1CC(N(C1)S(=O)(=O)C2=CC=CC3=NON=C32)C4=CC=C(C=C4)F,"InChI=1S/C16H14FN3O3S/c17-12-8-6-11(7-9-12)14-4-2-10-20(14)24(21,22)15-5-1-3-13-16(15)19-23-18-13/h1,3,5-9,14H,2,4,10H2",IDTNUZPGPRAHIY-UHFFFAOYSA-N,C16H14FN3O3S,347.0740,-,-,Compound_7123,Spectra_7123
7124,NULL,CAS_RN: NULL,"3-(2-Hydroxyethyl)-2H-phthalazine-1,4-dione",C1=CC=C2C(=C1)C(=O)NN(C2=O)CCO,"InChI=1S/C10H10N2O3/c13-6-5-12-10(15)8-4-2-1-3-7(8)9(14)11-12/h1-4,13H,5-6H2,(H,11,14)",VSHRODYGAFXQBB-UHFFFAOYSA-N,C10H10N2O3,206.0691,-,-,Compound_7124,Spectra_7124
7125,NULL,CAS_RN: NULL,"[5-(4-Tert-butylphenyl)-1-phenyl-1,2,4-triazol-3-yl] 4-chlorobenzenesulfonate",CC(C)(C)C1=CC=C(C=C1)C2=NC(=NN2C3=CC=CC=C3)OS(=O)(=O)C4=CC=C(C=C4)Cl,"InChI=1S/C24H22ClN3O3S/c1-24(2,3)18-11-9-17(10-12-18)22-26-23(27-28(22)20-7-5-4-6-8-20)31-32(29,30)21-15-13-19(25)14-16-21/h4-16H,1-3H3",MNAQTXWGPWWEGO-UHFFFAOYSA-N,C24H22ClN3O3S,467.1070,-,-,Compound_7125,Spectra_7125
7126,NULL,CAS_RN: NULL,(5E)-3-[(4-Acetylanilino)methyl]-5-(dimethylaminomethylidene)-2-sulfanylideneimidazolidin-4-one,CC(=O)C1=CC=C(C=C1)NCN2C(=O)/C(=C\N(C)C)/NC2=S,"InChI=1S/C15H18N4O2S/c1-10(20)11-4-6-12(7-5-11)16-9-19-14(21)13(8-18(2)3)17-15(19)22/h4-8,16H,9H2,1-3H3,(H,17,22)/b13-8+",IGDNDYDSQFGCJJ-MDWZMJQESA-N,C15H18N4O2S,318.1150,-,-,Compound_7126,Spectra_7126
7127,NULL,CAS_RN: NULL,N-Benzyl-2-[[2-(benzylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide,C1=CC=C(C=C1)CNC(=O)CSCSCC(=O)NCC2=CC=CC=C2,"InChI=1S/C19H22N2O2S2/c22-18(20-11-16-7-3-1-4-8-16)13-24-15-25-14-19(23)21-12-17-9-5-2-6-10-17/h1-10H,11-15H2,(H,20,22)(H,21,23)",QFBIXDIZMZNXKZ-UHFFFAOYSA-N,C19H22N2O2S2,374.1123,-,-,Compound_7127,Spectra_7127
7128,NULL,CAS_RN: NULL,"Methyl N-(2,6-dimethylphenyl)-N'-(4-methoxybenzoyl)carbamimidothioate",CC1=C(C(=CC=C1)C)NC(=NC(=O)C2=CC=C(C=C2)OC)SC,"InChI=1S/C18H20N2O2S/c1-12-6-5-7-13(2)16(12)19-18(23-4)20-17(21)14-8-10-15(22-3)11-9-14/h5-11H,1-4H3,(H,19,20,21)",VLZHKKMSHAVQOU-UHFFFAOYSA-N,C18H20N2O2S,328.1245,-,-,Compound_7128,Spectra_7128
7129,NULL,CAS_RN: NULL,"1-(2,4-dinitrophenyl)azepane",C1CCCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C12H15N3O4/c16-14(17)10-5-6-11(12(9-10)15(18)19)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8H2",INKRSLKJVZILKS-UHFFFAOYSA-N,C12H15N3O4,265.1063,-,-,Compound_7129,Spectra_7129
7130,NULL,CAS_RN: NULL,"3-({2-[(E)-(3,5-Dichloro-2-hydroxybenzylidene)amino]phenyl}sulfanyl)propanenitrile",ClC1=CC(Cl)=C(O)C(/C([H])=N/C2=CC=CC=C2SCCC#N)=C1,"InChI=1S/C16H12Cl2N2OS/c17-12-8-11(16(21)13(18)9-12)10-20-14-4-1-2-5-15(14)22-7-3-6-19/h1-2,4-5,8-10,21H,3,7H2/b20-10+",KZIBTFIUWMJCQS-KEBDBYFISA-N,C16H12Cl2N2OS,350.0047,-,-,Compound_7130,Spectra_7130
7131,NULL,CAS_RN: NULL,"(4-chloro-2,5-dimethoxyphenyl)thiourea",COC1=CC(=C(C=C1NC(=S)N)OC)Cl,"InChI=1S/C9H11ClN2O2S/c1-13-7-4-6(12-9(11)15)8(14-2)3-5(7)10/h3-4H,1-2H3,(H3,11,12,15)",ISYJPUXGDXZTPR-UHFFFAOYSA-N,C9H11ClN2O2S,246.0230,-,-,Compound_7131,Spectra_7131
7132,NULL,CAS_RN: NULL,N-(3-Methylphenyl)-N'-(2-pyridyl)thiourea,CC1=CC(=CC=C1)NC(=S)NC2=CC=CC=N2,"InChI=1S/C13H13N3S/c1-10-5-4-6-11(9-10)15-13(17)16-12-7-2-3-8-14-12/h2-9H,1H3,(H2,14,15,16,17)",PQYWQBHBAVCIGA-UHFFFAOYSA-N,C13H13N3S,243.0830,-,-,Compound_7132,Spectra_7132
7133,NULL,CAS_RN: NULL,5-allyl-2-[(4-fluorobenzyl)thio]-6-propylpyrimidin-4-ol,CCCC1=C(C(=O)N=C(N1)SCC2=CC=C(C=C2)F)CC=C,"InChI=1S/C17H19FN2OS/c1-3-5-14-15(6-4-2)19-17(20-16(14)21)22-11-12-7-9-13(18)10-8-12/h3,7-10H,1,4-6,11H2,2H3,(H,19,20,21)",KRCKWFBAKBBIRS-UHFFFAOYSA-N,C17H19FN2OS,318.1202,-,-,Compound_7133,Spectra_7133
7134,NULL,CAS_RN: NULL,"[2-oxo-2-(2-phenylethylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate",CC1=C(C(=NC2=NC(=NN12)C(F)(F)F)C)CCC(=O)OCC(=O)NCCC3=CC=CC=C3,"InChI=1S/C21H22F3N5O3/c1-13-16(14(2)29-20(26-13)27-19(28-29)21(22,23)24)8-9-18(31)32-12-17(30)25-11-10-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,25,30)",QQCJRGPTXHRMLA-UHFFFAOYSA-N,C21H22F3N5O3,449.1675,-,-,Compound_7134,Spectra_7134
7135,NULL,CAS_RN: NULL,"2-N-[4-(4-Chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine",C1=CC(=CC=C1NC2=NC=NC(=N2)N)OC3=CC=C(C=C3)Cl,"InChI=1S/C15H12ClN5O/c16-10-1-5-12(6-2-10)22-13-7-3-11(4-8-13)20-15-19-9-18-14(17)21-15/h1-9H,(H3,17,18,19,20,21)",JSPXITPXMRLRIW-UHFFFAOYSA-N,C15H12ClN5O,313.0730,-,-,Compound_7135,Spectra_7135
7136,62260-39-3,CAS_RN: 62260-39-3,2-methyl-6-phenyl-1H-pyrimidin-4-one,CC1=NC(=O)C=C(N1)C2=CC=CC=C2,"InChI=1S/C11H10N2O/c1-8-12-10(7-11(14)13-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)",YIDRCIOAPLVRFZ-UHFFFAOYSA-N,C11H10N2O,186.0793,DTXSID80345385,DTXSID80345385,Compound_7136,Spectra_7136
7137,NULL,CAS_RN: NULL,"2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine",CC1=CC=C(C=C1)C2CC(=NC3=CC=CC=C3S2)C4=CC=CC=C4,"InChI=1S/C22H19NS/c1-16-11-13-18(14-12-16)22-15-20(17-7-3-2-4-8-17)23-19-9-5-6-10-21(19)24-22/h2-14,22H,15H2,1H3",BDUFIUKJOJCAHE-UHFFFAOYSA-N,C22H19NS,329.1238,-,-,Compound_7137,Spectra_7137
7138,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylsulfanylacetamide",C1COC2=C(O1)C=CC(=C2)NC(=O)CSC3=CC=CC=N3,"InChI=1S/C15H14N2O3S/c18-14(10-21-15-3-1-2-6-16-15)17-11-4-5-12-13(9-11)20-8-7-19-12/h1-6,9H,7-8,10H2,(H,17,18)",PWJSLQXLZBRLLC-UHFFFAOYSA-N,C15H14N2O3S,302.0725,-,-,Compound_7138,Spectra_7138
7139,NULL,CAS_RN: NULL,N'-((E)-{4-[(4-Fluorobenzyl)oxy]phenyl}methylidene)-2-phenylacetohydrazide,C1=CC=C(C=C1)CC(=O)N/N=C/C2=CC=C(C=C2)OCC3=CC=C(C=C3)F,"InChI=1S/C22H19FN2O2/c23-20-10-6-19(7-11-20)16-27-21-12-8-18(9-13-21)15-24-25-22(26)14-17-4-2-1-3-5-17/h1-13,15H,14,16H2,(H,25,26)/b24-15+",QQARWHYTDFJUJF-BUVRLJJBSA-N,C22H19FN2O2,362.1431,-,-,Compound_7139,Spectra_7139
7140,25562-83-8,CAS_RN: 25562-83-8,2-[(Phenylsulfinyl)methyl]benzoic acid,C1=CC=C(C=C1)S(=O)CC2=CC=CC=C2C(=O)O,"InChI=1S/C14H12O3S/c15-14(16)13-9-5-4-6-11(13)10-18(17)12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)",NNURJXUOUNBQCY-UHFFFAOYSA-N,C14H12O3S,260.0507,DTXSID20385003,DTXSID20385003,Compound_7140,Spectra_7140
7141,NULL,CAS_RN: NULL,N-[2-(4-Tert-butylphenoxy)pyridin-3-yl]furan-2-carboxamide,CC(C)(C)C1=CC=C(C=C1)OC2=C(C=CC=N2)NC(=O)C3=CC=CO3,"InChI=1S/C20H20N2O3/c1-20(2,3)14-8-10-15(11-9-14)25-19-16(6-4-12-21-19)22-18(23)17-7-5-13-24-17/h4-13H,1-3H3,(H,22,23)",MQSFEJDGZKFZAE-UHFFFAOYSA-N,C20H20N2O3,336.1474,-,-,Compound_7141,Spectra_7141
7142,302900-97-6,CAS_RN: 302900-97-6,N-{1-[4-(2-Methoxyphenyl)piperazin-1-yl]propan-2-yl}-N-(pyridin-2-yl)cyclohexanecarboxamide,CC(CN1CCN(CC1)C2=CC=CC=C2OC)N(C3=CC=CC=N3)C(=O)C4CCCCC4,"InChI=1S/C26H36N4O2/c1-21(20-28-16-18-29(19-17-28)23-12-6-7-13-24(23)32-2)30(25-14-8-9-15-27-25)26(31)22-10-4-3-5-11-22/h6-9,12-15,21-22H,3-5,10-11,16-20H2,1-2H3",MDUDKPOIYPKKNF-UHFFFAOYSA-N,C26H36N4O2,436.2838,DTXSID70346109,DTXSID70346109,Compound_7142,Spectra_7142
7143,5317-89-5,CAS_RN: 5317-89-5,N-(4-Acetylphenyl)methanesulfonamide,CC(=O)C1=CC=C(C=C1)NS(=O)(=O)C,"InChI=1S/C9H11NO3S/c1-7(11)8-3-5-9(6-4-8)10-14(2,12)13/h3-6,10H,1-2H3",BQBFGIIQPXLTKM-UHFFFAOYSA-N,C9H11NO3S,213.0460,DTXSID90350607,DTXSID90350607,Compound_7143,Spectra_7143
7144,NULL,CAS_RN: NULL,"6-Chloro-2-N,3-N-diethylquinoxaline-2,3-diamine",CCNC1=NC2=C(C=C(C=C2)Cl)N=C1NCC,"InChI=1S/C12H15ClN4/c1-3-14-11-12(15-4-2)17-10-7-8(13)5-6-9(10)16-11/h5-7H,3-4H2,1-2H3,(H,14,16)(H,15,17)",LYIMIPNCPHIVIA-UHFFFAOYSA-N,C12H15ClN4,250.0985,-,-,Compound_7144,Spectra_7144
7145,NULL,CAS_RN: NULL,"2-(4-chlorophenyl)sulfanyl-5-fluoro-3,8-dimethylquinoline",CC1=C2C(=C(C=C1)F)C=C(C(=N2)SC3=CC=C(C=C3)Cl)C,"InChI=1S/C17H13ClFNS/c1-10-3-8-15(19)14-9-11(2)17(20-16(10)14)21-13-6-4-12(18)5-7-13/h3-9H,1-2H3",PUJOZSGZNYRSRV-UHFFFAOYSA-N,C17H13ClFNS,317.0441,-,-,Compound_7145,Spectra_7145
7146,NULL,CAS_RN: NULL,"1-phenyl-6-phenylimino-1,3,5-triazine-2,4-diamine",C1=CC=C(C=C1)N=C2N=C(N=C(N2C3=CC=CC=C3)N)N,"InChI=1S/C15H14N6/c16-13-19-14(17)21(12-9-5-2-6-10-12)15(20-13)18-11-7-3-1-4-8-11/h1-10H,(H4,16,17,18,19,20)",KSNYLCUVBAXDEW-UHFFFAOYSA-N,C15H14N6,278.1280,-,-,Compound_7146,Spectra_7146
7147,NULL,CAS_RN: NULL,"5-(4-phenylbutyl)-1,3,5-triazinane-2-thione",C1NC(=S)NCN1CCCCC2=CC=CC=C2,"InChI=1S/C13H19N3S/c17-13-14-10-16(11-15-13)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,14,15,17)",VXBFMPCBGJAGNV-UHFFFAOYSA-N,C13H19N3S,249.1300,-,-,Compound_7147,Spectra_7147
7148,NULL,CAS_RN: NULL,"(6,7-dimethoxy-1-methylisoquinolin-3-yl) 2-methyl-5-nitrobenzenesulfonate",CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC3=CC(=C(C=C3C(=N2)C)OC)OC,"InChI=1S/C19H18N2O7S/c1-11-5-6-14(21(22)23)9-18(11)29(24,25)28-19-8-13-7-16(26-3)17(27-4)10-15(13)12(2)20-19/h5-10H,1-4H3",BFQCXYPBWBBRJF-UHFFFAOYSA-N,C19H18N2O7S,418.0835,-,-,Compound_7148,Spectra_7148
7149,89728-59-6,CAS_RN: 89728-59-6,2-Methoxy-N'-[4-(trifluoromethyl)pyridin-2-yl]benzohydrazide,COC1=CC=CC=C1C(=O)NNC2=NC=CC(=C2)C(F)(F)F,"InChI=1S/C14H12F3N3O2/c1-22-11-5-3-2-4-10(11)13(21)20-19-12-8-9(6-7-18-12)14(15,16)17/h2-8H,1H3,(H,18,19)(H,20,21)",GHLXYRMPNVWKCI-UHFFFAOYSA-N,C14H12F3N3O2,311.0882,-,-,Compound_7149,Spectra_7149
7150,175204-83-8,CAS_RN: 175204-83-8,"1,2,3,4-Tetrahydro-4-(trifluoromethyl)pyridine-5-carboxamide",C1CNC=C(C1C(F)(F)F)C(=O)N,"InChI=1S/C7H9F3N2O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h3,5,12H,1-2H2,(H2,11,13)",RHDMRIZGZOMHBQ-UHFFFAOYSA-N,C7H9F3N2O,194.0667,DTXSID70380260,DTXSID70380260,Compound_7150,Spectra_7150
7151,NULL,CAS_RN: NULL,"2-chloro-6-fluorobenzaldehyde N-(4-amino-6-methyl-1,3,5-triazin-2-yl)hydrazone",CC1=NC(=NC(=N1)N/N=C/C2=C(C=CC=C2Cl)F)N,"InChI=1S/C11H10ClFN6/c1-6-16-10(14)18-11(17-6)19-15-5-7-8(12)3-2-4-9(7)13/h2-5H,1H3,(H3,14,16,17,18,19)/b15-5+",CJJXXKYOCNSGCP-PJQLUOCWSA-N,C11H10ClFN6,280.0640,-,-,Compound_7151,Spectra_7151
7152,NULL,CAS_RN: NULL,"N-[5-Tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-2,2,2-trichloroacetamide",CC(C)(C)C1=CC(=C(C=C1)NC(=O)CN2CCOCC2)NC(=O)C(Cl)(Cl)Cl,"InChI=1S/C18H24Cl3N3O3/c1-17(2,3)12-4-5-13(14(10-12)23-16(26)18(19,20)21)22-15(25)11-24-6-8-27-9-7-24/h4-5,10H,6-9,11H2,1-3H3,(H,22,25)(H,23,26)",XIDMIVZQLTWFSN-UHFFFAOYSA-N,C18H24Cl3N3O3,435.0883,-,-,Compound_7152,Spectra_7152
7153,NULL,CAS_RN: NULL,5-Chloro-6-methyl-2-(2-pyridyl)pyrimidine-4-thiol,CC1=C(C(=S)N=C(N1)C2=CC=CC=N2)Cl,"InChI=1S/C10H8ClN3S/c1-6-8(11)10(15)14-9(13-6)7-4-2-3-5-12-7/h2-5H,1H3,(H,13,14,15)",OMVHUYAQBLWYAA-UHFFFAOYSA-N,C10H8ClN3S,237.0127,-,-,Compound_7153,Spectra_7153
7154,NULL,CAS_RN: NULL,N1-(2-Furylmethyl)-2-{[5-(3-nitrophenyl)-2-furyl]methylidene}hydrazine-1-carbothioamide,C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)/C=N/NC(=S)NCC3=CC=CO3,"InChI=1S/C17H14N4O4S/c22-21(23)13-4-1-3-12(9-13)16-7-6-15(25-16)11-19-20-17(26)18-10-14-5-2-8-24-14/h1-9,11H,10H2,(H2,18,20,26)/b19-11+",VEUOZDDEHGZFKK-YBFXNURJSA-N,C17H14N4O4S,370.0736,-,-,Compound_7154,Spectra_7154
7155,94464-02-5,CAS_RN: 94464-02-5,2-Naphthalen-2-yl-3-[(E)-2-nitroethenyl]-1H-indole,C1=CC=C2C=C(C=CC2=C1)C3=C(C4=CC=CC=C4N3)/C=C/[N+](=O)[O-],"InChI=1S/C20H14N2O2/c23-22(24)12-11-18-17-7-3-4-8-19(17)21-20(18)16-10-9-14-5-1-2-6-15(14)13-16/h1-13,21H/b12-11+",HFTNZWSUCMVIGY-VAWYXSNFSA-N,C20H14N2O2,314.1055,-,-,Compound_7155,Spectra_7155
7156,NULL,CAS_RN: NULL,N1-Tetrahydrofuran-2-ylmethyl-2-(3-pyridylmethylidene)hydrazine-1-carbothioamide,C1CC(OC1)CNC(=S)N/N=C/C2=CN=CC=C2,"InChI=1S/C12H16N4OS/c18-12(14-9-11-4-2-6-17-11)16-15-8-10-3-1-5-13-7-10/h1,3,5,7-8,11H,2,4,6,9H2,(H2,14,16,18)/b15-8+",ZTCADIMUMOWYMD-OVCLIPMQSA-N,C12H16N4OS,264.1045,-,-,Compound_7156,Spectra_7156
7157,NULL,CAS_RN: NULL,2-(4-Chlorobenzylidene)-N-(4-methoxyphenyl) hydrazinecarbothioamide,COC1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=C(C=C2)Cl,"InChI=1S/C15H14ClN3OS/c1-20-14-8-6-13(7-9-14)18-15(21)19-17-10-11-2-4-12(16)5-3-11/h2-10H,1H3,(H2,18,19,21)/b17-10+",MQPIPHAAKGFVCN-LICLKQGHSA-N,C15H14ClN3OS,319.0546,-,-,Compound_7157,Spectra_7157
7158,NULL,CAS_RN: NULL,5-chloro-2-iodobenzenesulfonamide,C1=CC(=C(C=C1Cl)S(=O)(=O)N)I,"InChI=1S/C6H5ClINO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)",BGPQGXVVWSPOMW-UHFFFAOYSA-N,C6H5ClINO2S,316.8774,-,-,Compound_7158,Spectra_7158
7159,3042-01-1,CAS_RN: 3042-01-1,"[1,3]Thiazolo[3,2-a]benzimidazol-3(2H)-one",C1C(=O)N2C3=CC=CC=C3N=C2S1,"InChI=1S/C9H6N2OS/c12-8-5-13-9-10-6-3-1-2-4-7(6)11(8)9/h1-4H,5H2",CFXICROPFOOZFI-UHFFFAOYSA-N,C9H6N2OS,190.0201,DTXSID40284120,DTXSID40284120,Compound_7159,Spectra_7159
7160,NULL,CAS_RN: NULL,2-({[2-(5-chloro-2-methoxyanilino)ethyl]imino}methyl)-6-methoxyphenol,COC1=C(NCC/N=C([H])/C2=C(O)C(OC)=CC=C2)C=C(Cl)C=C1,"InChI=1S/C17H19ClN2O3/c1-22-15-7-6-13(18)10-14(15)20-9-8-19-11-12-4-3-5-16(23-2)17(12)21/h3-7,10-11,20-21H,8-9H2,1-2H3/b19-11+",KFNPUCSHZJDRTP-YBFXNURJSA-N,C17H19ClN2O3,334.1084,-,-,Compound_7160,Spectra_7160
7161,40749-36-8,CAS_RN: 40749-36-8,(Z)-2-Cyano-3-pyridin-4-ylprop-2-enamide,C1=CN=CC=C1/C=C(/C#N)\C(=O)N,"InChI=1S/C9H7N3O/c10-6-8(9(11)13)5-7-1-3-12-4-2-7/h1-5H,(H2,11,13)/b8-5-",OJUGYMUOPZHNKD-YVMONPNESA-N,C9H7N3O,173.0589,-,-,Compound_7161,Spectra_7161
7162,NULL,CAS_RN: NULL,"N'-(2,5-Dimethoxyphenyl)-N-(2-hydroxyethyl)carbamimidothioic acid",COC1=CC(=C(C=C1)OC)NC(=S)NCCO,"InChI=1S/C11H16N2O3S/c1-15-8-3-4-10(16-2)9(7-8)13-11(17)12-5-6-14/h3-4,7,14H,5-6H2,1-2H3,(H2,12,13,17)",TUJNWPUNIVNOBI-UHFFFAOYSA-N,C11H16N2O3S,256.0882,-,-,Compound_7162,Spectra_7162
7163,NULL,CAS_RN: NULL,"1-(2,6-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine",CC1(N=C(N=C(N1C2=C(C=CC=C2Cl)Cl)N)N)C,"InChI=1S/C11H13Cl2N5/c1-11(2)17-9(14)16-10(15)18(11)8-6(12)4-3-5-7(8)13/h3-5H,1-2H3,(H4,14,15,16,17)",OOGAEDMXJRVYCH-UHFFFAOYSA-N,C11H13Cl2N5,285.0548,-,-,Compound_7163,Spectra_7163
7164,136-82-3,CAS_RN: 136-82-3,Piperocaine,CC1CCCCN1CCCOC(=O)C2=CC=CC=C2,"InChI=1S/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3",YQKAVWCGQQXBGW-UHFFFAOYSA-N,C16H23NO2,261.1729,DTXSID8048315,DTXSID8048315,Compound_7164,Spectra_7164
7165,897-06-3,CAS_RN: 897-06-3,"Androsta-1,4-diene-3,17-dione",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C,"InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1",LUJVUUWNAPIQQI-QAGGRKNESA-N,C19H24O2,284.1776,DTXSID00862463,DTXSID00862463,Compound_7165,Spectra_7165
7166,17617-45-7,CAS_RN: 17617-45-7,Picrotoxinin,CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C,"InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1",PIMZUZSSNYHVCU-YKWPQBAZSA-N,C15H16O6,292.0947,DTXSID3074311,DTXSID3074311,Compound_7166,Spectra_7166
7167,1807-02-9,CAS_RN: 1807-02-9,"11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O,"InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1",UBIBSXMTVJAYTQ-QMNUTNMBSA-N,C20H30O3,318.2195,-,-,Compound_7167,Spectra_7167
7168,79548-73-5,CAS_RN: 79548-73-5,Pirlimycin,CC[C@@H]1CCN[C@@H](C1)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl,"InChI=1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1",HBJOXQRURQPDEX-MHXMMLMNSA-N,C17H31ClN2O5S,410.1642,DTXSID30904249,DTXSID30904249,Compound_7168,Spectra_7168
7169,125590-76-3,CAS_RN: 125590-76-3,16beta-Hydroxystanozolol,C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C)O)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C,"InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)8-13(19)4-5-14-15(19)6-7-20(2)16(14)9-18(24)21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,18-,19-,20-,21-/m0/s1",IZGBPAAEPVNBGA-BWPSUJIGSA-N,C21H32N2O2,344.2464,-,-,Compound_7169,Spectra_7169
7170,50-24-8,CAS_RN: 50-24-8,Prednisolone,C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",OIGNJSKKLXVSLS-VWUMJDOOSA-N,C21H28O5,360.1937,DTXSID9021184,DTXSID9021184,Compound_7170,Spectra_7170
7171,630-56-8,CAS_RN: 630-56-8,Hydroxyprogesterone caproate,CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C,"InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1",DOMWKUIIPQCAJU-LJHIYBGHSA-N,C27H40O4,428.2927,DTXSID6043915,DTXSID6043915,Compound_7171,Spectra_7171
7172,2920-86-7,CAS_RN: 2920-86-7,Prednisolone hemisuccinate,C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=C[C@]34C)O,"InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1",APGDTXUMTIZLCJ-CGVGKPPMSA-N,C25H32O8,460.2097,DTXSID1048964,DTXSID1048964,Compound_7172,Spectra_7172
7173,2899-94-7,CAS_RN: 2899-94-7,"Pregna-1,4-diene-3,11-dione, 17,20,21-trihydroxy-",C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(CO)O)O)CCC4=CC(=O)C=C[C@]34C,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,17-18,22,25-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,17?,18+,19-,20-,21-/m0/s1",UMAIDVARGWSZLM-BNHZJTPYSA-N,C21H28O5,360.1937,DTXSID80951607,DTXSID80951607,Compound_7173,Spectra_7173
7174,7681-14-3,CAS_RN: 7681-14-3,Prednisolone tebutate,C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O,"InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1",HUMXXHTVHHLNRO-KAJVQRHHSA-N,C27H38O6,458.2668,DTXSID8023505,DTXSID8023505,Compound_7174,Spectra_7174
7175,85-80-3,CAS_RN: 85-80-3,Pro-Air,CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C,"InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)",FKNXQNWAXFXVNW-UHFFFAOYSA-N,C16H22N2O3,290.1630,-,-,Compound_7175,Spectra_7175
7176,58-40-2,CAS_RN: 58-40-2,Promazine,CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",ZGUGWUXLJSTTMA-UHFFFAOYSA-N,C17H20N2S,284.1347,DTXSID2023517,DTXSID2023517,Compound_7176,Spectra_7176
7177,59-31-4,CAS_RN: 59-31-4,2-Hydroxyquinoline,C1=CC=C2C(=C1)C=CC(=O)N2,"InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",LISFMEBWQUVKPJ-UHFFFAOYSA-N,C9H7NO,145.0528,DTXSID1058769,DTXSID1058769,Compound_7177,Spectra_7177
7178,73644-43-6,CAS_RN: 73644-43-6,1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol,CC(C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C)O,"InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3",ZIJWCRNUEBJMSQ-UHFFFAOYSA-N,C19H24N2OS,328.1609,DTXSID90335454,DTXSID90335454,Compound_7178,Spectra_7178
7179,NULL,CAS_RN: NULL,"(6alpha)-17,20,21-Trihydroxy-6-methylpregna-1,4-diene-3,11-dione",C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(CC(=O)[C@@H]2[C@@]4(C1=CC(=O)C=C4)C)C)(C(CO)O)O,"InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,18-19,23,26-27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,18?,19+,20-,21-,22-/m0/s1",BGNNNDQIXPRQCW-HSSWZHAFSA-N,C22H30O5,374.2093,-,-,Compound_7179,Spectra_7179
7180,65151-85-1,CAS_RN: 65151-85-1,Shikimate-3-phosphate,C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O,"InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1",QYOJSKGCWNAKGW-PBXRRBTRSA-N,C7H11O8P,254.0192,DTXSID10981376,DTXSID10981376,Compound_7180,Spectra_7180
7181,67-07-2,CAS_RN: 67-07-2,2-[Methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid,CN(CC(=O)O)C(=N)NP(=O)(O)O,"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",DRBBFCLWYRJSJZ-UHFFFAOYSA-N,C4H10N3O5P,211.0358,DTXSID0058776,DTXSID0058776,Compound_7181,Spectra_7181
7182,135-19-3,CAS_RN: 135-19-3,2-Naphthalenol,C1=CC=C2C=C(C=CC2=C1)O,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",JWAZRIHNYRIHIV-UHFFFAOYSA-N,C10H8O,144.0575,DTXSID5027061,DTXSID5027061,Compound_7182,Spectra_7182
7183,320-77-4,CAS_RN: 320-77-4,Isocitric acid,C(C(C(C(=O)O)O)C(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",ODBLHEXUDAPZAU-UHFFFAOYSA-N,C6H8O7,192.0270,DTXSID60861871,DTXSID60861871,Compound_7183,Spectra_7183
7184,NULL,CAS_RN: NULL,Glucosamine 6-phosphate,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O,"InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1",XHMJOUIAFHJHBW-UKFBFLRUSA-N,C6H14NO8P,259.0457,-,-,Compound_7184,Spectra_7184
7185,87-69-4,CAS_RN: 87-69-4,Tartaric acid,C(C(C(=O)O)O)(C(=O)O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",FEWJPZIEWOKRBE-UHFFFAOYSA-N,C4H6O6,150.0164,DTXSID5046986,DTXSID5046986,Compound_7185,Spectra_7185
7186,7640-51-9,CAS_RN: 7640-51-9,10-(2-(Dimethylamino)propyl)-10H-phenothiazine 5-oxide,CC(CN1C2=CC=CC=C2S(=O)C3=CC=CC=C31)N(C)C,"InChI=1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",OWTCLFIFAFHQIX-UHFFFAOYSA-N,C17H20N2OS,300.1296,DTXSID50997774,DTXSID50997774,Compound_7186,Spectra_7186
7187,362-29-8,CAS_RN: 362-29-8,Propiomazine,CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C,"InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3",UVOIBTBFPOZKGP-UHFFFAOYSA-N,C20H24N2OS,340.1609,DTXSID1023520,DTXSID1023520,Compound_7187,Spectra_7187
7188,4253-91-2,CAS_RN: 4253-91-2,Dipropyl sulfoxide,CCCS(=O)CCC,"InChI=1S/C6H14OS/c1-3-5-8(7)6-4-2/h3-6H2,1-2H3",BQCCJWMQESHLIT-UHFFFAOYSA-N,C6H14OS,134.0765,DTXSID80195322,DTXSID80195322,Compound_7188,Spectra_7188
7189,NULL,CAS_RN: NULL,Ethyl-methylamphetamine,CCCC1=CC=CC=C1CC(C)N,"InChI=1S/C12H19N/c1-3-6-11-7-4-5-8-12(11)9-10(2)13/h4-5,7-8,10H,3,6,9,13H2,1-2H3",VMVXCJCVBKWYTF-UHFFFAOYSA-N,C12H19N,177.1517,-,-,Compound_7189,Spectra_7189
7190,94-78-0,CAS_RN: 94-78-0,Phenazopyridine,C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N,"InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)",QPFYXYFORQJZEC-UHFFFAOYSA-N,C11H11N5,213.1014,DTXSID1023445,DTXSID1023445,Compound_7190,Spectra_7190
7191,NULL,CAS_RN: NULL,3-[1-(1H-Imidazol-4-yl)ethyl]-2-methylbenzoic acid,CC1=C(C=CC=C1C(C)C2=CN=CN2)C(=O)O,"InChI=1S/C13H14N2O2/c1-8-10(4-3-5-11(8)13(16)17)9(2)12-6-14-7-15-12/h3-7,9H,1-2H3,(H,14,15)(H,16,17)",AKQQNNGMIFWCSO-UHFFFAOYSA-N,C13H14N2O2,230.1055,-,-,Compound_7191,Spectra_7191
7192,51989-46-9,CAS_RN: 51989-46-9,"2-Piperidinecarboxamide, 1-butyl-N-(3-hydroxy-2,6-dimethylphenyl)-",CCCCN1CCCCC1C(=O)NC2=C(C=CC(=C2C)O)C,"InChI=1S/C18H28N2O2/c1-4-5-11-20-12-7-6-8-15(20)18(22)19-17-13(2)9-10-16(21)14(17)3/h9-10,15,21H,4-8,11-12H2,1-3H3,(H,19,22)",APYKFYXYNIYHGU-UHFFFAOYSA-N,C18H28N2O2,304.2151,DTXSID60439039,DTXSID60439039,Compound_7192,Spectra_7192
7193,30235-48-4,CAS_RN: 30235-48-4,"(5Z)-5-[3-(Dimethylamino)propylidene]-5H-dibenzo[a,d][7]annulen-3-ol",CN(C)CC/C=C\1/C2=CC=CC=C2C=CC3=C1C=C(C=C3)O,"InChI=1S/C20H21NO/c1-21(2)13-5-8-19-18-7-4-3-6-15(18)9-10-16-11-12-17(22)14-20(16)19/h3-4,6-12,14,22H,5,13H2,1-2H3/b19-8-",UHLPYBQGKLHIFK-UWVJOHFNSA-N,C20H21NO,291.1623,-,-,Compound_7193,Spectra_7193
7194,392-17-6,CAS_RN: 392-17-6,3-Hydroxylidocaine,CCN(CC)CC(=O)NC1=C(C=CC(=C1C)O)C,"InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-8-12(17)11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)",PMGUCIDDSCRAMY-UHFFFAOYSA-N,C14H22N2O2,250.1681,DTXSID20188177,DTXSID20188177,Compound_7194,Spectra_7194
7195,115664-37-4,CAS_RN: 115664-37-4,"Benzenemethanol, 3-(1H-imidazol-4-ylmethyl)-2-methyl-",CC1=C(C=CC=C1CO)CC2=CN=CN2,"InChI=1S/C12H14N2O/c1-9-10(3-2-4-11(9)7-15)5-12-6-13-8-14-12/h2-4,6,8,15H,5,7H2,1H3,(H,13,14)",RDAWYMFVGHLOAF-UHFFFAOYSA-N,C12H14N2O,202.1106,DTXSID80567303,DTXSID80567303,Compound_7195,Spectra_7195
7196,616-66-0,CAS_RN: 616-66-0,"N-(3-Hydroxy-2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide",CC1=C(C(=C(C=C1)O)C)NC(=O)C2CCCCN2C,"InChI=1S/C15H22N2O2/c1-10-7-8-13(18)11(2)14(10)16-15(19)12-6-4-5-9-17(12)3/h7-8,12,18H,4-6,9H2,1-3H3,(H,16,19)",DVENKGUHBZKQPU-UHFFFAOYSA-N,C15H22N2O2,262.1681,DTXSID50857723,DTXSID50857723,Compound_7196,Spectra_7196
7197,52263-83-9,CAS_RN: 52263-83-9,(-)-Carprofen,C[C@H](C1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)O,"InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m1/s1",PUXBGTOOZJQSKH-MRVPVSSYSA-N,C15H12ClNO2,273.0557,DTXSID40426422,DTXSID40426422,Compound_7197,Spectra_7197
7198,316-85-8,CAS_RN: 316-85-8,3-Hydroxypromazine,CN(C)CCCN1C2=C(C=C(C=C2)O)SC3=CC=CC=C31,"InChI=1S/C17H20N2OS/c1-18(2)10-5-11-19-14-6-3-4-7-16(14)21-17-12-13(20)8-9-15(17)19/h3-4,6-9,12,20H,5,10-11H2,1-2H3",FCWHSDRYYOAXGG-UHFFFAOYSA-N,C17H20N2OS,300.1296,DTXSID60185488,DTXSID60185488,Compound_7198,Spectra_7198
7199,52883-35-9,CAS_RN: 52883-35-9,"4-phenyl-4,5-dihydro-1,3-oxazol-2-amine",C1C(N=C(O1)N)C2=CC=CC=C2,"InChI=1S/C9H10N2O/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)",ZBFPLELNWIASCT-UHFFFAOYSA-N,C9H10N2O,162.0793,DTXSID00442986,DTXSID00442986,Compound_7199,Spectra_7199
7200,26652-09-5,CAS_RN: 26652-09-5,Yutopar,C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O,"InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1",IOVGROKTTNBUGK-SJCJKPOMSA-N,C17H21NO3,287.1521,DTXSID7048534,DTXSID7048534,Compound_7200,Spectra_7200
7201,163589-30-8,CAS_RN: 163589-30-8,3'-Hydroxyropivacaine,CCCN1CCCCC1C(=O)NC2=C(C=CC(=C2C)O)C,"InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)",IXOVDWXTIIYVOJ-UHFFFAOYSA-N,C17H26N2O2,290.1994,DTXSID70439025,DTXSID70439025,Compound_7201,Spectra_7201
7202,5538-53-4,CAS_RN: 5538-53-4,"4-Allyl-1,2-diphenyl-3,5-pyrazolidinedione",C=CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C18H16N2O2/c1-2-9-16-17(21)19(14-10-5-3-6-11-14)20(18(16)22)15-12-7-4-8-13-15/h2-8,10-13,16H,1,9H2",FCNPWXFVAPWQQO-UHFFFAOYSA-N,C18H16N2O2,292.1212,DTXSID20191045,DTXSID20191045,Compound_7202,Spectra_7202
7203,NULL,CAS_RN: NULL,4-Epichlortetracycline,C[C@@]1([C@H]2C[C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O,"InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15+,21-,22-/m0/s1",DHPRQBPJLMKORJ-XRZQSNOTSA-N,C22H23ClN2O8,478.1143,-,-,Compound_7203,Spectra_7203
7204,61413-54-5,CAS_RN: 61413-54-5,Rolipram,COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3,"InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)",HJORMJIFDVBMOB-UHFFFAOYSA-N,C16H21NO3,275.1521,DTXSID3044124,DTXSID3044124,Compound_7204,Spectra_7204
7205,39942-41-1,CAS_RN: 39942-41-1,"Acetamide, 2-(diethylamino)-N-(4-hydroxy-2,6-dimethylphenyl)-",CCN(CC)CC(=O)NC1=C(C=C(C=C1C)O)C,"InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-12(17)8-11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)",SJQBSVVRFGDJPB-UHFFFAOYSA-N,C14H22N2O2,250.1681,DTXSID20552834,DTXSID20552834,Compound_7205,Spectra_7205
7206,365-26-4,CAS_RN: 365-26-4,Oxilofrine,CC(C(C1=CC=C(C=C1)O)O)NC,"InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3",OXFGTKPPFSCSMA-UHFFFAOYSA-N,C10H15NO2,181.1103,DTXSID30110025,DTXSID30110025,Compound_7206,Spectra_7206
7207,76792-97-7,CAS_RN: 76792-97-7,4-Hydroxypropranolol,CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)O)O,"InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3",CWEPACWBWIOYID-UHFFFAOYSA-N,C16H21NO3,275.1521,DTXSID70893062,DTXSID70893062,Compound_7207,Spectra_7207
7208,519-98-2,CAS_RN: 519-98-2,Noramidopyrine,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC,"InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3",JILCEWWZTBBOFS-UHFFFAOYSA-N,C12H15N3O,217.1215,DTXSID80199865,DTXSID80199865,Compound_7208,Spectra_7208
7209,130262-92-9,CAS_RN: 130262-92-9,5-Hydroxymethyl meloxicam,CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=NC=C(S3)CO,"InChI=1S/C14H13N3O5S2/c1-17-11(13(20)16-14-15-6-8(7-18)23-14)12(19)9-4-2-3-5-10(9)24(17,21)22/h2-6,18-19H,7H2,1H3,(H,15,16,20)",LOOSAJMIEADILV-UHFFFAOYSA-N,C14H13N3O5S2,367.0297,DTXSID60156431,DTXSID60156431,Compound_7209,Spectra_7209
7210,93739-45-8,CAS_RN: 93739-45-8,"4-hydroxy-N-(5-hydroxy-2-pyridyl)-2-methyl-1,1-dioxo-thieno[2,3-e]thiazine-3-carboxamide",CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=NC=C(C=C3)O,"InChI=1S/C13H11N3O5S2/c1-16-10(13(19)15-9-3-2-7(17)6-14-9)11(18)12-8(4-5-22-12)23(16,20)21/h2-6,17-18H,1H3,(H,14,15,19)",VJMIVXXTLGMNIX-UHFFFAOYSA-N,C13H11N3O5S2,353.0140,DTXSID40239559,DTXSID40239559,Compound_7210,Spectra_7210
7211,52263-84-0,CAS_RN: 52263-84-0,(2S)-2-(6-Chloro-9H-carbazol-2-yl)propanoic acid,C[C@@H](C1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)O,"InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1",PUXBGTOOZJQSKH-QMMMGPOBSA-N,C15H12ClNO2,273.0557,DTXSID70349877,DTXSID70349877,Compound_7211,Spectra_7211
7212,71031-15-7,CAS_RN: 71031-15-7,Cathinone,C[C@@H](C(=O)C1=CC=CC=C1)N,"InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1",PUAQLLVFLMYYJJ-ZETCQYMHSA-N,C9H11NO,149.0841,DTXSID0050427,DTXSID0050427,Compound_7212,Spectra_7212
7213,749-02-0,CAS_RN: 749-02-0,Spiperone,C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F,"InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)",DKGZKTPJOSAWFA-UHFFFAOYSA-N,C23H26FN3O2,395.2009,DTXSID5045205,DTXSID5045205,Compound_7213,Spectra_7213
7214,6301-55-9,CAS_RN: 6301-55-9,{(1E)-5-Fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetic acid,CC\1=C(C2=C(/C1=C/C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O,"InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+",MLKXDPUZXIRXEP-RQZCQDPDSA-N,C20H17FO3S,356.0882,-,-,Compound_7214,Spectra_7214
7215,NULL,CAS_RN: NULL,(2E)-2-Decylidene-5-(dimethylaminomethyl)cyclopentan-1-one,CCCCCCCCC/C=C/1\CCC(C1=O)CN(C)C,"InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(18(16)20)15-19(2)3/h12,17H,4-11,13-15H2,1-3H3/b16-12+",PIKBMJHEEKMGLM-FOWTUZBSSA-N,C18H33NO,279.2562,-,-,Compound_7215,Spectra_7215
7216,59804-37-4,CAS_RN: 59804-37-4,Tenoxicam,CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3,"InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)",LZNWYQJJBLGYLT-UHFFFAOYSA-N,C13H11N3O4S2,337.0191,DTXSID8045486,DTXSID8045486,Compound_7216,Spectra_7216
7217,130262-93-0,CAS_RN: 130262-93-0,5-Carboxy meloxicam,CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=NC=C(S3)C(=O)O,"InChI=1S/C14H11N3O6S2/c1-17-10(12(19)16-14-15-6-8(24-14)13(20)21)11(18)7-4-2-3-5-9(7)25(17,22)23/h2-6,18H,1H3,(H,20,21)(H,15,16,19)",MTQQFYLGAZXHTB-UHFFFAOYSA-N,C14H11N3O6S2,381.0089,DTXSID20156432,DTXSID20156432,Compound_7217,Spectra_7217
7218,1180-25-2,CAS_RN: 1180-25-2,Testosterone glucuronide,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C,"InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1",NIKZPECGCSUSBV-HMAFJQTKSA-N,C25H36O8,464.2410,DTXSID00904352,DTXSID00904352,Compound_7218,Spectra_7218
7219,91523-05-6,CAS_RN: 91523-05-6,"Prednisone, 6alpha-methyl-",C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(CC(=O)[C@@H]2[C@@]4(C1=CC(=O)C=C4)C)C)(C(=O)CO)O,"InChI=1S/C22H28O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,19,23,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,19+,20-,21-,22-/m0/s1",SVYCRJXQZUCUND-PQXSVQADSA-N,C22H28O5,372.1937,-,-,Compound_7219,Spectra_7219
7220,67543-14-0,CAS_RN: 67543-14-0,Testosterone sulfate,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=CC(=O)CC[C@]34C,"InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1",WAQBISPOEAOCOG-DYKIIFRCSA-N,C19H28O5S,368.1657,-,-,Compound_7220,Spectra_7220
7221,58253-27-3,CAS_RN: 58253-27-3,6-Gingerol,CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O,"InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1",NLDDIKRKFXEWBK-AWEZNQCLSA-N,C17H26O4,294.1831,DTXSID3041035,DTXSID3041035,Compound_7221,Spectra_7221
7222,2921-57-5,CAS_RN: 2921-57-5,Methylprednisolone hemisuccinate,C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O,"InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1",IMBXEJJVJRTNOW-XYMSELFBSA-N,C26H34O8,474.2254,DTXSID80183466,DTXSID80183466,Compound_7222,Spectra_7222
7223,2751-68-0,CAS_RN: 2751-68-0,Acetophenazine,CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO,"InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3",WNTYBHLDCKXEOT-UHFFFAOYSA-N,C23H29N3O2S,411.1980,DTXSID2022547,DTXSID2022547,Compound_7223,Spectra_7223
7224,150-59-4,CAS_RN: 150-59-4,Alverine,CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2,"InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3",ZPFXAOWNKLFJDN-UHFFFAOYSA-N,C20H27N,281.2143,DTXSID0048557,DTXSID0048557,Compound_7224,Spectra_7224
7225,4197-72-2,CAS_RN: 4197-72-2,alpha-Hydroxyalprazolam,C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4)CO,"InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2",ZURUZYHEEMDQBU-UHFFFAOYSA-N,C17H13ClN4O,324.0778,DTXSID60190613,DTXSID60190613,Compound_7225,Spectra_7225
7226,618903-56-3,CAS_RN: 618903-56-3,Tetrahydrogestrinone,CC[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)CC)O,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1",OXHNQTSIKGHVBH-ANULTFPQSA-N,C21H28O2,312.2089,DTXSID60210901,DTXSID60210901,Compound_7226,Spectra_7226
7227,115-37-7,CAS_RN: 115-37-7,Thebaine,CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC,"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1",FQXXSQDCDRQNQE-VMDGZTHMSA-N,C19H21NO3,311.1521,DTXSID7046099,DTXSID7046099,Compound_7227,Spectra_7227
7228,60719-84-8,CAS_RN: 60719-84-8,Amrinone,C1=CN=CC=C1C2=CNC(=O)C(=C2)N,"InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)",RNLQIBCLLYYYFJ-UHFFFAOYSA-N,C10H9N3O,187.0746,DTXSID9022603,DTXSID9022603,Compound_7228,Spectra_7228
7229,51022-69-6,CAS_RN: 51022-69-6,Amcinonide,CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC6(O2)CCCC6,"InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1",ILKJAFIWWBXGDU-MOGDOJJUSA-N,C28H35FO7,502.2367,DTXSID6045905,DTXSID6045905,Compound_7229,Spectra_7229
7230,22601-59-8,CAS_RN: 22601-59-8,Bacitracin A,CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H]([C@@H](C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4,"InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1",CLKOFPXJLQSYAH-ABRJDSQDSA-N,C66H103N17O16S,1421.7489,-,-,Compound_7230,Spectra_7230
7231,144-14-9,CAS_RN: 144-14-9,Anileridine,CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3,"InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3",LKYQLAWMNBFNJT-UHFFFAOYSA-N,C22H28N2O2,352.2151,DTXSID8022610,DTXSID8022610,Compound_7231,Spectra_7231
7232,81732-65-2,CAS_RN: 81732-65-2,Bambuterol,CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O,"InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3",ANZXOIAKUNOVQU-UHFFFAOYSA-N,C18H29N3O5,367.2107,DTXSID5048550,DTXSID5048550,Compound_7232,Spectra_7232
7233,77-62-3,CAS_RN: 77-62-3,"2,2'-Methylenebis[6-(1-methylcyclohexyl)-p-cresol]",CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)CC3=C(C(=CC(=C3)C)C4(CCCCC4)C)O,"InChI=1S/C29H40O2/c1-20-15-22(26(30)24(17-20)28(3)11-7-5-8-12-28)19-23-16-21(2)18-25(27(23)31)29(4)13-9-6-10-14-29/h15-18,30-31H,5-14,19H2,1-4H3",PHXLONCQBNATSL-UHFFFAOYSA-N,C29H40O2,420.3028,DTXSID3052517,DTXSID3052517,Compound_7233,Spectra_7233
7234,13103-34-9,CAS_RN: 13103-34-9,Boldenone undecylenate,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C)CCC4=CC(=O)C=C[C@]34C,"InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1",AHMMSNQYOPMLSX-CNQKSJKFSA-N,C30H44O3,452.3290,DTXSID00156854,DTXSID00156854,Compound_7234,Spectra_7234
7235,30392-40-6,CAS_RN: 30392-40-6,Bitolterol,CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C,"InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3",FZGVEKPRDOIXJY-UHFFFAOYSA-N,C28H31NO5,461.2202,DTXSID1022683,DTXSID1022683,Compound_7235,Spectra_7235
7236,3572-43-8,CAS_RN: 3572-43-8,Bromhexine,CN(CC1=CC(=CC(=C1N)Br)Br)C2CCCCC2,"InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3",OJGDCBLYJGHCIH-UHFFFAOYSA-N,C14H20Br2N2,373.9993,DTXSID6022686,DTXSID6022686,Compound_7236,Spectra_7236
7237,1420-55-9,CAS_RN: 1420-55-9,Thiethylperazine,CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C,"InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3",XCTYLCDETUVOIP-UHFFFAOYSA-N,C22H29N3S2,399.1803,DTXSID1023651,DTXSID1023651,Compound_7237,Spectra_7237
7238,41937-02-4,CAS_RN: 41937-02-4,"Benzenemethanol, 4-amino-3,5-dibromo-alpha-(((1,1-dimethylethyl)amino)methyl)-",CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)Br)O,"InChI=1S/C12H18Br2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3",PLFUBWPEUSILSL-UHFFFAOYSA-N,C12H18Br2N2O,363.9786,DTXSID50962083,DTXSID50962083,Compound_7238,Spectra_7238
7239,22260-51-1,CAS_RN: 22260-51-1,Bromocriptine,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1",OZVBMTJYIDMWIL-AYFBDAFISA-N,C32H40BrN5O5,653.2213,DTXSID1022687,DTXSID1022687,Compound_7239,Spectra_7239
7240,3313-27-7,CAS_RN: 3313-27-7,Thiothixene,CN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C,"InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-",GFBKORZTTCHDGY-UWVJOHFNSA-N,C23H29N3O2S2,443.1701,DTXSID2091542,DTXSID2091542,Compound_7240,Spectra_7240
7241,NULL,CAS_RN: NULL,Tiamulin,CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CCC([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C,"InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19?,20-,22+,24-,25-,26+,27-,28-/m0/s1",UURAUHCOJAIIRQ-OTIUGTKVSA-N,C28H47NO4S,493.3226,-,-,Compound_7241,Spectra_7241
7242,3811-25-4,CAS_RN: 3811-25-4,Clorprenaline,CC(C)NCC(C1=CC=CC=C1Cl)O,"InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3",SSMSBSWKLKKXGG-UHFFFAOYSA-N,C11H16ClNO,213.0920,DTXSID3048316,DTXSID3048316,Compound_7242,Spectra_7242
7243,2933-94-0,CAS_RN: 2933-94-0,Toliprolol,CC1=CC(=CC=C1)OCC(CNC(C)C)O,"InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3",NXQMNKUGGYNLBY-UHFFFAOYSA-N,C13H21NO2,223.1572,-,-,Compound_7243,Spectra_7243
7244,133-16-4,CAS_RN: 133-16-4,Chloroprocaine,CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl,"InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3",VDANGULDQQJODZ-UHFFFAOYSA-N,C13H19ClN2O2,270.1135,DTXSID8022799,DTXSID8022799,Compound_7244,Spectra_7244
7245,80-09-1,CAS_RN: 80-09-1,"Phenol, 4,4'-sulfonylbis-",C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O,"InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H",VPWNQTHUCYMVMZ-UHFFFAOYSA-N,C12H10O4S,250.0300,DTXSID3022409,DTXSID3022409,Compound_7245,Spectra_7245
7246,86718-68-5,CAS_RN: 86718-68-5,Cisapride,COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F,"InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)",DCSUBABJRXZOMT-UHFFFAOYSA-N,C23H29ClFN3O4,465.1831,DTXSID3022825,DTXSID3022825,Compound_7246,Spectra_7246
7247,60200-06-8,CAS_RN: 60200-06-8,Clorsulon,C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl,"InChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)",QOVTVIYTBRHADL-UHFFFAOYSA-N,C8H8Cl3N3O4S2,378.9022,DTXSID8045488,DTXSID8045488,Compound_7247,Spectra_7247
7248,3686-58-6,CAS_RN: 3686-58-6,Tolycaine,CCN(CC)CC(=O)NC1=C(C=CC=C1C)C(=O)OC,"InChI=1S/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18)",UDKICLZCJWQTLS-UHFFFAOYSA-N,C15H22N2O3,278.1630,DTXSID8057724,DTXSID8057724,Compound_7248,Spectra_7248
7249,7199-29-3,CAS_RN: 7199-29-3,Cyheptamide,C1CC2=CC=CC=C2C(C3=CC=CC=C31)C(=O)N,"InChI=1S/C16H15NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,17,18)",APBVLLORZMAWKI-UHFFFAOYSA-N,C16H15NO,237.1154,DTXSID6046551,DTXSID6046551,Compound_7249,Spectra_7249
7250,87-18-3,CAS_RN: 87-18-3,4-Tert-Butylphenyl salicylate,CC(C)(C)C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O,"InChI=1S/C17H18O3/c1-17(2,3)12-8-10-13(11-9-12)20-16(19)14-6-4-5-7-15(14)18/h4-11,18H,1-3H3",DBOSBRHMHBENLP-UHFFFAOYSA-N,C17H18O3,270.1256,DTXSID9037745,DTXSID9037745,Compound_7250,Spectra_7250
7251,7261-97-4,CAS_RN: 7261-97-4,"1-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione",C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-],"InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)",OZOMQRBLCMDCEG-UHFFFAOYSA-N,C14H10N4O5,314.0651,DTXSID7022881,DTXSID7022881,Compound_7251,Spectra_7251
7252,884-88-8,CAS_RN: 884-88-8,Dembrexine,C1CC(CCC1NCC2=CC(=CC(=C2O)Br)Br)O,"InChI=1S/C13H17Br2NO2/c14-9-5-8(13(18)12(15)6-9)7-16-10-1-3-11(17)4-2-10/h5-6,10-11,16-18H,1-4,7H2",GEDPQKGMHLHFOZ-UHFFFAOYSA-N,C13H17Br2NO2,376.9626,-,-,Compound_7252,Spectra_7252
7253,169590-41-4,CAS_RN: 169590-41-4,Deracoxib,COC1=C(C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F)F,"InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)",WAZQAZKAZLXFMK-UHFFFAOYSA-N,C17H14F3N3O3S,397.0708,DTXSID4045975,DTXSID4045975,Compound_7253,Spectra_7253
7254,30418-38-3,CAS_RN: 30418-38-3,Tretoquinol,COC1=CC(=CC(=C1OC)OC)C[C@H]2C3=CC(=C(C=C3CCN2)O)O,"InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1",RGVPOXRFEPSFGH-AWEZNQCLSA-N,C19H23NO5,345.1576,DTXSID7023695,DTXSID7023695,Compound_7254,Spectra_7254
7255,77614-16-5,CAS_RN: 77614-16-5,Dermorphin,C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N,"InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1",FHZPGIUBXYVUOY-VWGYHWLBSA-N,C40H50N8O10,802.3650,DTXSID40228281,DTXSID40228281,Compound_7255,Spectra_7255
7256,4660-46-2,CAS_RN: 4660-46-2,Desacetylcephapirin,C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)O)CO,"InChI=1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)/t11-,14-/m1/s1",IOFHZPVEQXTSQW-BXUZGUMPSA-N,C15H15N3O5S2,381.0453,DTXSID00959064,DTXSID00959064,Compound_7256,Spectra_7256
7257,91-08-7,CAS_RN: 91-08-7,"Benzene, 1,3-diisocyanato-2-methyl-",CC1=C(C=CC=C1N=C=O)N=C=O,"InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3",RUELTTOHQODFPA-UHFFFAOYSA-N,C9H6N2O2,174.0429,DTXSID2026157,DTXSID2026157,Compound_7257,Spectra_7257
7258,NULL,CAS_RN: NULL,"3-{[(2-Amino-2-carboxyethyl)disulfanyl]methyl}-7-{[(2-amino-1,3-thiazol-4-yl)(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSSCC(C(=O)O)N)C(=O)O,"InChI=1S/C17H20N6O7S4/c1-30-22-9(8-5-32-17(19)20-8)12(24)21-10-13(25)23-11(16(28)29)6(2-31-14(10)23)3-33-34-4-7(18)15(26)27/h5,7,10,14H,2-4,18H2,1H3,(H2,19,20)(H,21,24)(H,26,27)(H,28,29)",JOKBPDNPVWSNNL-UHFFFAOYSA-N,C17H20N6O7S4,548.0276,-,-,Compound_7258,Spectra_7258
7259,64092-49-5,CAS_RN: 64092-49-5,Zomepirac,CC1=C(N(C(=C1)CC(=O)O)C)C(=O)C2=CC=C(C=C2)Cl,"InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)",ZXVNMYWKKDOREA-UHFFFAOYSA-N,C15H14ClNO3,291.0662,DTXSID9023754,DTXSID9023754,Compound_7259,Spectra_7259
7260,91-76-9,CAS_RN: 91-76-9,"6-phenyl-1,3,5-triazine-2,4-diamine",C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N,"InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)",GZVHEAJQGPRDLQ-UHFFFAOYSA-N,C9H9N5,187.0858,DTXSID1020142,DTXSID1020142,Compound_7260,Spectra_7260
7261,113775-47-6,CAS_RN: 113775-47-6,Dexmedetomidine,CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C,"InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1",CUHVIMMYOGQXCV-NSHDSACASA-N,C13H16N2,200.1313,DTXSID10873388,DTXSID10873388,Compound_7261,Spectra_7261
7262,22494-42-4,CAS_RN: 22494-42-4,Diflunisal,C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O,"InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)",HUPFGZXOMWLGNK-UHFFFAOYSA-N,C13H8F2O3,250.0442,DTXSID5022932,DTXSID5022932,Compound_7262,Spectra_7262
7263,53648-55-8,CAS_RN: 53648-55-8,Dezocine,C[C@]12CCCCC[C@H]([C@@H]1N)CC3=C2C=C(C=C3)O,"InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1",VTMVHDZWSFQSQP-VBNZEHGJSA-N,C16H23NO,245.1780,DTXSID2022911,DTXSID2022911,Compound_7263,Spectra_7263
7264,52161-80-5,CAS_RN: 52161-80-5,Metamizol,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)O,"InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)",LVWZTYCIRDMTEY-UHFFFAOYSA-N,C13H17N3O4S,311.0940,DTXSID6044143,DTXSID6044143,Compound_7264,Spectra_7264
7265,96-69-5,CAS_RN: 96-69-5,"4,4'-Thiobis(6-tert-butyl-m-cresol)",CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O,"InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3",HXIQYSLFEXIOAV-UHFFFAOYSA-N,C22H30O2S,358.1967,DTXSID4021341,DTXSID4021341,Compound_7265,Spectra_7265
7266,1165-48-6,CAS_RN: 1165-48-6,Dimefline,CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C3=CC=CC=C3,"InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3",ZXFQRFXLFWWKLX-UHFFFAOYSA-N,C20H21NO3,323.1521,DTXSID0048268,DTXSID0048268,Compound_7266,Spectra_7266
7267,1679-76-1,CAS_RN: 1679-76-1,Drofenine,CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2,"InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3",AGJBLWCLQCKRJP-UHFFFAOYSA-N,C20H31NO2,317.2355,DTXSID0048472,DTXSID0048472,Compound_7267,Spectra_7267
7268,72895-88-6,CAS_RN: 72895-88-6,Eltenac,C1=CC(=C(C(=C1)Cl)NC2=CSC=C2CC(=O)O)Cl,"InChI=1S/C12H9Cl2NO2S/c13-8-2-1-3-9(14)12(8)15-10-6-18-5-7(10)4-11(16)17/h1-3,5-6,15H,4H2,(H,16,17)",AELILMBZWCGOSB-UHFFFAOYSA-N,C12H9Cl2NO2S,300.9731,DTXSID30223184,DTXSID30223184,Compound_7268,Spectra_7268
7269,NULL,CAS_RN: NULL,(17alpha)-3-Oxoandrost-4-en-17-yl beta-D-glucopyranosiduronic acid,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C,"InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1",NIKZPECGCSUSBV-RWUBDERLSA-N,C25H36O8,464.2410,-,-,Compound_7269,Spectra_7269
7270,101-90-6,CAS_RN: 101-90-6,Diglycidyl resorcinol ether,C1C(O1)COC2=CC(=CC=C2)OCC3CO3,"InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2",WPYCRFCQABTEKC-UHFFFAOYSA-N,C12H14O4,222.0892,DTXSID2020470,DTXSID2020470,Compound_7270,Spectra_7270
7271,14161-00-3,CAS_RN: 14161-00-3,Epibatidine,C1CC2C(CC1N2)C3=CN=C(C=C3)Cl,"InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2",NLPRAJRHRHZCQQ-UHFFFAOYSA-N,C11H13ClN2,208.0767,-,-,Compound_7271,Spectra_7271
7272,709-55-7,CAS_RN: 709-55-7,Etilefrine,CCNCC(C1=CC(=CC=C1)O)O,"InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3",SQVIAVUSQAWMKL-UHFFFAOYSA-N,C10H15NO2,181.1103,DTXSID1023029,DTXSID1023029,Compound_7272,Spectra_7272
7273,304-84-7,CAS_RN: 304-84-7,Ethamivan,CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC,"InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3",BQJODPIMMWWMFC-UHFFFAOYSA-N,C12H17NO3,223.1208,DTXSID3023007,DTXSID3023007,Compound_7273,Spectra_7273
7274,102-09-0,CAS_RN: 102-09-0,diphenyl carbonate,C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2,InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,ROORDVPLFPIABK-UHFFFAOYSA-N,C13H10O3,214.0630,DTXSID3020540,DTXSID3020540,Compound_7274,Spectra_7274
7275,102-39-6,CAS_RN: 102-39-6,m-Phenylenedioxydi(acetic acid),C1=CC(=CC(=C1)OCC(=O)O)OCC(=O)O,"InChI=1S/C10H10O6/c11-9(12)5-15-7-2-1-3-8(4-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)",ZVMAGJJPTALGQB-UHFFFAOYSA-N,C10H10O6,226.0477,DTXSID40144513,DTXSID40144513,Compound_7275,Spectra_7275
7276,536-33-4,CAS_RN: 536-33-4,ethionamide,CCC1=NC=CC(=C1)C(=S)N,"InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)",AEOCXXJPGCBFJA-UHFFFAOYSA-N,C8H10N2S,166.0565,DTXSID0020577,DTXSID0020577,Compound_7276,Spectra_7276
7277,31879-05-7,CAS_RN: 31879-05-7,Fenoprofen,CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O,"InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)",RDJGLLICXDHJDY-UHFFFAOYSA-N,C15H14O3,242.0943,DTXSID9023045,DTXSID9023045,Compound_7277,Spectra_7277
7278,18046-21-4,CAS_RN: 18046-21-4,Fentiazac,C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl,"InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)",JIEKMACRVQTPRC-UHFFFAOYSA-N,C17H12ClNO2S,329.0277,DTXSID8023050,DTXSID8023050,Compound_7278,Spectra_7278
7279,106-91-2,CAS_RN: 106-91-2,Glycidyl methacrylate,CC(=C)C(=O)OCC1CO1,"InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3",VOZRXNHHFUQHIL-UHFFFAOYSA-N,C7H10O3,142.0630,DTXSID0025361,DTXSID0025361,Compound_7279,Spectra_7279
7280,108-45-2,CAS_RN: 108-45-2,m-Phenylenediamine,C1=CC(=CC(=C1)N)N,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",WZCQRUWWHSTZEM-UHFFFAOYSA-N,C6H8N2,108.0687,DTXSID4021137,DTXSID4021137,Compound_7280,Spectra_7280
7281,62-53-3,CAS_RN: 62-53-3,Cyclohexylamine,C1CCC(CC1)N,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",PAFZNILMFXTMIY-UHFFFAOYSA-N,C6H13N,99.1048,DTXSID1023996,DTXSID1023996,Compound_7281,Spectra_7281
7282,1480-19-9,CAS_RN: 1480-19-9,Fluanisone,COC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F,"InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3",IRYFCWPNDIUQOW-UHFFFAOYSA-N,C21H25FN2O2,356.1900,DTXSID4045711,DTXSID4045711,Compound_7282,Spectra_7282
7283,77326-96-6,CAS_RN: 77326-96-6,Flunisolide,C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O,"InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1",XSFJVAJPIHIPKU-XWCQMRHXSA-N,C24H31FO6,434.2105,DTXSID1045534,DTXSID1045534,Compound_7283,Spectra_7283
7284,111-06-8,CAS_RN: 111-06-8,"Hexadecanoic acid, butyl ester",CCCCCCCCCCCCCCCC(=O)OCCCC,"InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3",GLYJVQDYLFAUFC-UHFFFAOYSA-N,C20H40O2,312.3028,DTXSID3059395,DTXSID3059395,Compound_7284,Spectra_7284
7285,5104-49-4,CAS_RN: 5104-49-4,Flurbiprofen,CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O,"InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)",SYTBZMRGLBWNTM-UHFFFAOYSA-N,C15H13FO2,244.0900,DTXSID0037231,DTXSID0037231,Compound_7285,Spectra_7285
7286,84605-06-1,CAS_RN: 84605-06-1,Furafylline,CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3=CC=CO3)C,"InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)",KGQZGCIVHYLPBH-UHFFFAOYSA-N,C12H12N4O3,260.0909,DTXSID2045153,DTXSID2045153,Compound_7286,Spectra_7286
7287,87-52-5,CAS_RN: 87-52-5,Gramine,CN(C)CC1=CNC2=CC=CC=C21,"InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3",OCDGBSUVYYVKQZ-UHFFFAOYSA-N,C11H14N2,174.1157,DTXSID3058955,DTXSID3058955,Compound_7287,Spectra_7287
7288,35285-54-2,CAS_RN: 35285-54-2,Reduced haloperidol,C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C3=CC=C(C=C3)F)O,"InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2",WNZBBTJFOIOEMP-UHFFFAOYSA-N,C21H25ClFNO2,377.1558,DTXSID80929321,DTXSID80929321,Compound_7288,Spectra_7288
7289,119-36-8,CAS_RN: 119-36-8,Methyl salicylate,COC(=O)C1=CC=CC=C1O,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",OSWPMRLSEDHDFF-UHFFFAOYSA-N,C8H8O3,152.0473,DTXSID5025659,DTXSID5025659,Compound_7289,Spectra_7289
7290,366-77-8,CAS_RN: 366-77-8,3-(4-Fluorobenzoyl)propionic acid,C1=CC(=CC=C1C(=O)CCC(=O)O)F,"InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)",WUYWHIAAQYQKPP-UHFFFAOYSA-N,C10H9FO3,196.0536,DTXSID30190084,DTXSID30190084,Compound_7290,Spectra_7290
7291,124-26-5,CAS_RN: 124-26-5,octadecanamide,CCCCCCCCCCCCCCCCCC(=O)N,"InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)",LYRFLYHAGKPMFH-UHFFFAOYSA-N,C18H37NO,283.2875,DTXSID9027025,DTXSID9027025,Compound_7291,Spectra_7291
7292,131-53-3,CAS_RN: 131-53-3,Dioxybenzone,COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O,"InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3",MEZZCSHVIGVWFI-UHFFFAOYSA-N,C14H12O4,244.0736,DTXSID3022403,DTXSID3022403,Compound_7292,Spectra_7292
7293,539-15-1,CAS_RN: 539-15-1,Hordenine,CN(C)CCC1=CC=C(C=C1)O,"InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3",KUBCEEMXQZUPDQ-UHFFFAOYSA-N,C10H15NO,165.1154,DTXSID2046096,DTXSID2046096,Compound_7293,Spectra_7293
7294,137-66-6,CAS_RN: 137-66-6,Ascorbyl monopalmitate,CCCCCCCCCCCCCCCC(=O)OCC([C@@H]1C(=C(C(=O)O1)O)O)O,"InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3/t17?,21-/m1/s1",QAQJMLQRFWZOBN-FBLFFUNLSA-N,C22H38O7,414.2618,-,-,Compound_7294,Spectra_7294
7295,502-44-3,CAS_RN: 502-44-3,2-Oxepanone,C1CCC(=O)OCC1,InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2,PAPBSGBWRJIAAV-UHFFFAOYSA-N,C6H10O2,114.0681,DTXSID4027159,DTXSID4027159,Compound_7295,Spectra_7295
7296,514-10-3,CAS_RN: 514-10-3,Abietic acid,CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C,"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1",RSWGJHLUYNHPMX-ONCXSQPRSA-N,C20H30O2,302.2246,DTXSID7022047,DTXSID7022047,Compound_7296,Spectra_7296
7297,NULL,CAS_RN: NULL,1-(4-fluorophenyl)-4-(4-(5-hydroxypyridin-2-yl)piperazin-1-yl)butan-1-one,OC1=CN=C(N2CCN(CCCC(C3=CC=C(F)C=C3)=O)CC2)C=C1,"InChI=1S/C19H22FN3O2/c20-16-5-3-15(4-6-16)18(25)2-1-9-22-10-12-23(13-11-22)19-8-7-17(24)14-21-19/h3-8,14,24H,1-2,9-13H2",XSCCJMBCUJLJRB-UHFFFAOYSA-N,C19H22FN3O2,343.1696,-,-,Compound_7297,Spectra_7297
7298,528-44-9,CAS_RN: 528-44-9,"1,2,4-Benzenetricarboxylic acid",C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",ARCGXLSVLAOJQL-UHFFFAOYSA-N,C9H6O6,210.0164,DTXSID3021487,DTXSID3021487,Compound_7298,Spectra_7298
7299,552-30-7,CAS_RN: 552-30-7,Trimellitic anhydride,C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O,"InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)",SRPWOOOHEPICQU-UHFFFAOYSA-N,C9H4O5,192.0059,DTXSID7026235,DTXSID7026235,Compound_7299,Spectra_7299
7300,53949-53-4,CAS_RN: 53949-53-4,2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid,CC(C)C(C1=CC=C(C=C1)C(C)C(=O)O)O,"InChI=1S/C13H18O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12,14H,1-3H3,(H,15,16)",RMOQYHYFRKTDRI-UHFFFAOYSA-N,C13H18O3,222.1256,-,-,Compound_7300,Spectra_7300
7301,15935-54-3,CAS_RN: 15935-54-3,Carboxyibuprofen,CC(CC1=CC=C(C=C1)C(C)C(=O)O)C(=O)O,"InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)",DIVLBIVDYADZPL-UHFFFAOYSA-N,C13H16O4,236.1049,-,-,Compound_7301,Spectra_7301
7302,584-84-9,CAS_RN: 584-84-9,"Toluene-2,4-diisocyanate",CC1=C(C=C(C=C1)N=C=O)N=C=O,"InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3",DVKJHBMWWAPEIU-UHFFFAOYSA-N,C9H6N2O2,174.0429,DTXSID7026156,DTXSID7026156,Compound_7302,Spectra_7302
7303,530-08-5,CAS_RN: 530-08-5,Isoetharine,CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C,"InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3",HUYWAWARQUIQLE-UHFFFAOYSA-N,C13H21NO3,239.1521,DTXSID9048560,DTXSID9048560,Compound_7303,Spectra_7303
7304,611-99-4,CAS_RN: 611-99-4,"4,4'-Dihydroxybenzophenone",C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)O)O,"InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H",RXNYJUSEXLAVNQ-UHFFFAOYSA-N,C13H10O3,214.0630,DTXSID1022425,DTXSID1022425,Compound_7304,Spectra_7304
7305,71-82-9,CAS_RN: 71-82-9,"Morphinan-3-ol, 17-(2-propenyl)-",C=CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O,"InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2",OZYUPQUCAUTOBP-UHFFFAOYSA-N,C19H25NO,283.1936,-,-,Compound_7305,Spectra_7305
7306,338-95-4,CAS_RN: 338-95-4,Isoflupredone,C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C)F)O,"InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",WAIJIHDWAKJCBX-BULBTXNYSA-N,C21H27FO5,378.1843,DTXSID101009333,DTXSID101009333,Compound_7306,Spectra_7306
7307,90-69-7,CAS_RN: 90-69-7,Lobeline,CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O,"InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1",MXYUKLILVYORSK-HBMCJLEFSA-N,C22H27NO2,337.2042,DTXSID3023219,DTXSID3023219,Compound_7307,Spectra_7307
7308,22232-71-9,CAS_RN: 22232-71-9,Mazindol,C1CN2C(=N1)C3=CC=CC=C3C2(C4=CC=C(C=C4)Cl)O,"InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2",ZPXSCAKFGYXMGA-UHFFFAOYSA-N,C16H13ClN2O,284.0716,DTXSID1023237,DTXSID1023237,Compound_7308,Spectra_7308
7309,620-67-7,CAS_RN: 620-67-7,Triheptanoin,CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC,"InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3",PJHKBYALYHRYSK-UHFFFAOYSA-N,C24H44O6,428.3138,DTXSID40862306,DTXSID40862306,Compound_7309,Spectra_7309
7310,86347-14-0,CAS_RN: 86347-14-0,Medetomidine,CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C,"InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)",CUHVIMMYOGQXCV-UHFFFAOYSA-N,C13H16N2,200.1313,DTXSID6048258,DTXSID6048258,Compound_7310,Spectra_7310
7311,2668-66-8,CAS_RN: 2668-66-8,Medrysone,C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C,"InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1",GZENKSODFLBBHQ-ILSZZQPISA-N,C22H32O3,344.2351,DTXSID6045371,DTXSID6045371,Compound_7311,Spectra_7311
7312,822-06-0,CAS_RN: 822-06-0,Hexamethylene diisocyanate,C(CCCN=C=O)CCN=C=O,InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2,RRAMGCGOFNQTLD-UHFFFAOYSA-N,C8H12N2O2,168.0899,DTXSID4024143,DTXSID4024143,Compound_7312,Spectra_7312
7313,115-38-8,CAS_RN: 115-38-8,Mephobarbital,CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",ALARQZQTBTVLJV-UHFFFAOYSA-N,C13H14N2O3,246.1004,DTXSID4023258,DTXSID4023258,Compound_7313,Spectra_7313
7314,80456-81-1,CAS_RN: 80456-81-1,O-Desmethyltramadol,CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)O)O,"InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3/t13-,15+/m1/s1",UWJUQVWARXYRCG-HIFRSBDPSA-N,C15H23NO2,249.1729,-,-,Compound_7314,Spectra_7314
7315,100-92-5,CAS_RN: 100-92-5,Mephentermine,CC(C)(CC1=CC=CC=C1)NC,"InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3",RXQCGGRTAILOIN-UHFFFAOYSA-N,C11H17N,163.1361,DTXSID4023256,DTXSID4023256,Compound_7315,Spectra_7315
7316,33817-09-3,CAS_RN: 33817-09-3,Levmetamfetamine,C[C@H](CC1=CC=CC=C1)NC,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m1/s1",MYWUZJCMWCOHBA-SECBINFHSA-N,C10H15N,149.1204,DTXSID30187474,DTXSID30187474,Compound_7316,Spectra_7316
7317,495-70-5,CAS_RN: 495-70-5,Meprylcaine,CCCNC(C)(C)COC(=O)C1=CC=CC=C1,"InChI=1S/C14H21NO2/c1-4-10-15-14(2,3)11-17-13(16)12-8-6-5-7-9-12/h5-9,15H,4,10-11H2,1-3H3",VXJABHHJLXLNMP-UHFFFAOYSA-N,C14H21NO2,235.1572,DTXSID70197810,DTXSID70197810,Compound_7317,Spectra_7317
7318,20410-98-4,CAS_RN: 20410-98-4,6beta-Naltrexol,C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1O)OC5=C(C=C4)O)O,"InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1",JLVNEHKORQFVQJ-PYIJOLGTSA-N,C20H25NO4,343.1784,DTXSID80197942,DTXSID80197942,Compound_7318,Spectra_7318
7319,586-06-1,CAS_RN: 586-06-1,Metaproterenol,CC(C)NCC(C1=CC(=CC(=C1)O)O)O,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3",LMOINURANNBYCM-UHFFFAOYSA-N,C11H17NO3,211.1208,DTXSID8048529,DTXSID8048529,Compound_7319,Spectra_7319
7320,NULL,CAS_RN: NULL,Methyl N-{[1-(5-hydroxypentyl)-1H-indazol-3-yl]carbonyl}-L-valinate,CC(C)[C@@H](C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCO,"InChI=1S/C19H27N3O4/c1-13(2)16(19(25)26-3)20-18(24)17-14-9-5-6-10-15(14)22(21-17)11-7-4-8-12-23/h5-6,9-10,13,16,23H,4,7-8,11-12H2,1-3H3,(H,20,24)/t16-/m0/s1",HYDHCGXHDBEZCS-INIZCTEOSA-N,C19H27N3O4,361.2002,-,-,Compound_7320,Spectra_7320
7321,NULL,CAS_RN: NULL,"1-(5-Fluoropentyl)-N-(2-phenyl-2-propanyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide",CC(C)(C1=CC=CC=C1)NC(=O)C2=CN(C3=C2C=CC=N3)CCCCCF,"InChI=1S/C22H26FN3O/c1-22(2,17-10-5-3-6-11-17)25-21(27)19-16-26(15-8-4-7-13-23)20-18(19)12-9-14-24-20/h3,5-6,9-12,14,16H,4,7-8,13,15H2,1-2H3,(H,25,27)",MXJYOUMYJGNQEY-UHFFFAOYSA-N,C22H26FN3O,367.2060,-,-,Compound_7321,Spectra_7321
7322,NULL,CAS_RN: NULL,"N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-1h-indazole-3-carboxamide",CC(C)(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=CC=C3,"InChI=1S/C21H24N4O2/c1-21(2,3)18(19(22)26)23-20(27)17-15-11-7-8-12-16(15)25(24-17)13-14-9-5-4-6-10-14/h4-12,18H,13H2,1-3H3,(H2,22,26)(H,23,27)",IUFIUAWRCUVUCQ-UHFFFAOYSA-N,C21H24N4O2,364.1899,-,-,Compound_7322,Spectra_7322
7323,54-49-9,CAS_RN: 54-49-9,Metaraminol,C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N,"InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1",WXFIGDLSSYIKKV-RCOVLWMOSA-N,C9H13NO2,167.0946,DTXSID8023268,DTXSID8023268,Compound_7323,Spectra_7323
7324,NULL,CAS_RN: NULL,N-[(2S)-1-Amino-3-methyl-1-oxo-2-butanyl]-1-benzyl-1H-indole-3-carboxamide,CC(C)[C@@H](C(=O)N)NC(=O)C1=CN(C2=CC=CC=C21)CC3=CC=CC=C3,"InChI=1S/C21H23N3O2/c1-14(2)19(20(22)25)23-21(26)17-13-24(12-15-8-4-3-5-9-15)18-11-7-6-10-16(17)18/h3-11,13-14,19H,12H2,1-2H3,(H2,22,25)(H,23,26)/t19-/m0/s1",KWZMKPNXFPNTEJ-IBGZPJMESA-N,C21H23N3O2,349.1790,-,-,Compound_7324,Spectra_7324
7325,NULL,CAS_RN: NULL,N-(Adamantan-2-yl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-indazole-3-carboxamide,C1COCCC1CN2C3=CC=CC=C3C(=N2)C(=O)NC4C5CC6CC(C5)CC4C6,"InChI=1S/C24H31N3O2/c28-24(25-22-18-10-16-9-17(12-18)13-19(22)11-16)23-20-3-1-2-4-21(20)27(26-23)14-15-5-7-29-8-6-15/h1-4,15-19,22H,5-14H2,(H,25,28)",XFZLBNDGZVRJNJ-UHFFFAOYSA-N,C24H31N3O2,393.2416,DTXSID101009995,DTXSID101009995,Compound_7325,Spectra_7325
7326,532-03-6,CAS_RN: 532-03-6,Methocarbamol,COC1=CC=CC=C1OCC(COC(=O)N)O,"InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)",GNXFOGHNGIVQEH-UHFFFAOYSA-N,C11H15NO5,241.0950,DTXSID6023286,DTXSID6023286,Compound_7326,Spectra_7326
7327,NULL,CAS_RN: NULL,"1-(3,4-dimethylphenyl)-2-(ethylamino)pentan-1-one",CCCC(C(=O)C1=CC(=C(C=C1)C)C)NCC,"InChI=1S/C15H23NO/c1-5-7-14(16-6-2)15(17)13-9-8-11(3)12(4)10-13/h8-10,14,16H,5-7H2,1-4H3",VMIDGCVGMTTZLP-UHFFFAOYSA-N,C15H23NO,233.1780,-,-,Compound_7327,Spectra_7327
7328,113-42-8,CAS_RN: 113-42-8,N-[alpha-(Hydroxymethyl)propyl]-D-lysergamide,CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C,"InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)",UNBRKDKAWYKMIV-UHFFFAOYSA-N,C20H25N3O2,339.1947,-,-,Compound_7328,Spectra_7328
7329,125-64-4,CAS_RN: 125-64-4,Methyprylon,CCC1(C(=O)C(CNC1=O)C)CC,"InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)",SIDLZWOQUZRBRU-UHFFFAOYSA-N,C10H17NO2,183.1259,DTXSID7023306,DTXSID7023306,Compound_7329,Spectra_7329
7330,68692-83-1,CAS_RN: 68692-83-1,Modafinil,C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N,"InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)",YFGHCGITMMYXAQ-UHFFFAOYSA-N,C15H15NO2S,273.0823,DTXSID0023329,DTXSID0023329,Compound_7330,Spectra_7330
7331,63547-24-0,CAS_RN: 63547-24-0,Modafinil Acid,C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)O,"InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)",QARQPIWTMBRJFX-UHFFFAOYSA-N,C15H14O3S,274.0664,DTXSID60979768,DTXSID60979768,Compound_7331,Spectra_7331
7332,2201-39-0,CAS_RN: 2201-39-0,Rolicyclidine,C1CCC(CC1)(C2=CC=CC=C2)N3CCCC3,"InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2",FYOWWXMGDATDQY-UHFFFAOYSA-N,C16H23N,229.1830,DTXSID8046167,DTXSID8046167,Compound_7332,Spectra_7332
7333,7416-34-4,CAS_RN: 7416-34-4,Molindone,CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C,"InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3",KLPWJLBORRMFGK-UHFFFAOYSA-N,C16H24N2O2,276.1838,DTXSID9023332,DTXSID9023332,Compound_7333,Spectra_7333
7334,NULL,CAS_RN: NULL,Propylphenidate,CCCOC(=O)C(C1CCCCN1)C2=CC=CC=C2,"InChI=1S/C16H23NO2/c1-2-12-19-16(18)15(13-8-4-3-5-9-13)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3",PRMWWEANNQSWAR-UHFFFAOYSA-N,C16H23NO2,261.1729,-,-,Compound_7334,Spectra_7334
7335,10589-79-4,CAS_RN: 10589-79-4,Moxaverine,CCC1=CC2=CC(=C(C=C2C(=N1)CC3=CC=CC=C3)OC)OC,"InChI=1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3",MYCMTMIGRXJNSO-UHFFFAOYSA-N,C20H21NO2,307.1572,DTXSID6057613,DTXSID6057613,Compound_7335,Spectra_7335
7336,NULL,CAS_RN: NULL,N-(2-Fluorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]butanamide,CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3F,"InChI=1S/C23H29FN2O/c1-2-8-23(27)26(22-12-7-6-11-21(22)24)20-14-17-25(18-15-20)16-13-19-9-4-3-5-10-19/h3-7,9-12,20H,2,8,13-18H2,1H3",NLSYMTDGNNFMCX-UHFFFAOYSA-N,C23H29FN2O,368.2264,-,-,Compound_7336,Spectra_7336
7337,NULL,CAS_RN: NULL,2-methyl-3-phenyloxirane-2-carboxylic acid,CC1(C(O1)C2=CC=CC=C2)C(=O)O,"InChI=1S/C10H10O3/c1-10(9(11)12)8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12)",UPEAOFCHTFWNFG-UHFFFAOYSA-N,C10H10O3,178.0630,-,-,Compound_7337,Spectra_7337
7338,23981-47-7,CAS_RN: 23981-47-7,6-Methoxy-2-naphthylacetic acid,COC1=CC2=C(C=C1)C=C(C=C2)CC(=O)O,"InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)",PHJFLPMVEFKEPL-UHFFFAOYSA-N,C13H12O3,216.0786,DTXSID70178705,DTXSID70178705,Compound_7338,Spectra_7338
7339,614-18-6,CAS_RN: 614-18-6,Ethyl nicotinate,CCOC(=O)C1=CN=CC=C1,"InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3",XBLVHTDFJBKJLG-UHFFFAOYSA-N,C8H9NO2,151.0633,DTXSID9046526,DTXSID9046526,Compound_7339,Spectra_7339
7340,NULL,CAS_RN: NULL,(4-benzylpiperazin-1-yl)-[1-(5-fluoropentyl)indol-3-yl]methanone,C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF,"InChI=1S/C25H30FN3O/c26-13-7-2-8-14-29-20-23(22-11-5-6-12-24(22)29)25(30)28-17-15-27(16-18-28)19-21-9-3-1-4-10-21/h1,3-6,9-12,20H,2,7-8,13-19H2",WHHDMGMJHFYVEK-UHFFFAOYSA-N,C25H30FN3O,407.2373,-,-,Compound_7340,Spectra_7340
7341,131749-24-1,CAS_RN: 131749-24-1,(17beta)-3-Oxoestr-4-en-17-yl beta-D-glucopyranosiduronic acid,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35,"InChI=1S/C24H34O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h10,13-21,23,26-28H,2-9H2,1H3,(H,29,30)/t13-,14+,15+,16-,17-,18-,19-,20+,21-,23+,24-/m0/s1",ISBYSZZUCBXGIH-BWMLPLRISA-N,C24H34O8,450.2254,DTXSID10609023,DTXSID10609023,Compound_7341,Spectra_7341
7342,20165-96-2,CAS_RN: 20165-96-2,"Nicotinamide, N,N-diethyl-, N-oxide",CCN(CC)C(=O)C1=C[N+](=CC=C1)[O-],"InChI=1S/C10H14N2O2/c1-3-11(4-2)10(13)9-6-5-7-12(14)8-9/h5-8H,3-4H2,1-2H3",QVMCONZXDUORQS-UHFFFAOYSA-N,C10H14N2O2,194.1055,-,-,Compound_7342,Spectra_7342
7343,NULL,CAS_RN: NULL,Norbutorphanol,C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3)C=C(C=C4)O)O,"InChI=1S/C16H21NO2/c18-12-4-3-11-9-14-16(19)6-2-1-5-15(16,7-8-17-14)13(11)10-12/h3-4,10,14,17-19H,1-2,5-9H2/t14-,15+,16-/m1/s1",GJOVVPXDEXUSTC-OWCLPIDISA-N,C16H21NO2,259.1572,DTXSID60958937,DTXSID60958937,Compound_7343,Spectra_7343
7344,60756-73-2,CAS_RN: 60756-73-2,2-(6-hydroxynaphthalen-2-yl)propanoic acid,CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O,"InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)",XWJUDDGELKXYNO-UHFFFAOYSA-N,C13H12O3,216.0786,-,-,Compound_7344,Spectra_7344
7345,NULL,CAS_RN: NULL,ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate,CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)COC3=CC(=C(C=C3)[N+](=O)[O-])C,"InChI=1S/C22H20N2O6S/c1-3-29-22(26)20-17(15-7-5-4-6-8-15)13-31-21(20)23-19(25)12-30-16-9-10-18(24(27)28)14(2)11-16/h4-11,13H,3,12H2,1-2H3,(H,23,25)",QAMFJKBHEPFWRS-UHFFFAOYSA-N,C22H20N2O6S,440.1042,-,-,Compound_7345,Spectra_7345
7346,21256-18-8,CAS_RN: 21256-18-8,Oxaprozin,C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3,"InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)",OFPXSFXSNFPTHF-UHFFFAOYSA-N,C18H15NO3,293.1052,DTXSID1045118,DTXSID1045118,Compound_7346,Spectra_7346
7347,840-65-3,CAS_RN: 840-65-3,"Dimethyl 2,6-naphthalenedicarboxylate",COC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(=O)OC,"InChI=1S/C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-8H,1-2H3",GYUVMLBYMPKZAZ-UHFFFAOYSA-N,C14H12O4,244.0736,DTXSID6029202,DTXSID6029202,Compound_7347,Spectra_7347
7348,126-27-2,CAS_RN: 126-27-2,Oxethazaine,CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2,"InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3",FTLDJPRFCGDUFH-UHFFFAOYSA-N,C28H41N3O3,467.3148,DTXSID0025818,DTXSID0025818,Compound_7348,Spectra_7348
7349,6337-37-7,CAS_RN: 6337-37-7,"3,4-Dichloro-n-{[1-(dimethylamino)cyclohexyl]methyl}benzamide",CN(C)C1(CCCCC1)CNC(=O)C2=CC(=C(C=C2)Cl)Cl,"InChI=1S/C16H22Cl2N2O/c1-20(2)16(8-4-3-5-9-16)11-19-15(21)12-6-7-13(17)14(18)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,21)",JMZROFPPEXCTST-UHFFFAOYSA-N,C16H22Cl2N2O,328.1109,DTXSID70203662,DTXSID70203662,Compound_7349,Spectra_7349
7350,NULL,CAS_RN: NULL,[1-(5-Fluoropentyl)-1H-indazol-3-yl](1-pyrrolidinyl)methanone,C1CCN(C1)C(=O)C2=NN(C3=CC=CC=C32)CCCCCF,"InChI=1S/C17H22FN3O/c18-10-4-1-5-13-21-15-9-3-2-8-14(15)16(19-21)17(22)20-11-6-7-12-20/h2-3,8-9H,1,4-7,10-13H2",GSCLIRQNUBFUJA-UHFFFAOYSA-N,C17H22FN3O,303.1747,-,-,Compound_7350,Spectra_7350
7351,NULL,CAS_RN: NULL,"methyl (2S)-2-[[1-[(4R)-4-fluoropentyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate",C[C@H](CCCN1C2=CC=CC=C2C(=N1)C(=O)N[C@H](C(=O)OC)C(C)(C)C)F,"InChI=1S/C20H28FN3O3/c1-13(21)9-8-12-24-15-11-7-6-10-14(15)16(23-24)18(25)22-17(19(26)27-5)20(2,3)4/h6-7,10-11,13,17H,8-9,12H2,1-5H3,(H,22,25)/t13-,17-/m1/s1",UVZIIUNEZHXUMY-CXAGYDPISA-N,C20H28FN3O3,377.2115,-,-,Compound_7351,Spectra_7351
7352,24274-48-4,CAS_RN: 24274-48-4,Cannabidivarin,CCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O,"InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1",REOZWEGFPHTFEI-JKSUJKDBSA-N,C19H26O2,286.1933,-,-,Compound_7352,Spectra_7352
7353,NULL,CAS_RN: NULL,alpha-Methyl butanoyl fentanyl,CCCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C24H32N2O/c1-3-10-24(27)26(22-13-8-5-9-14-22)23-15-17-25(18-16-23)20(2)19-21-11-6-4-7-12-21/h4-9,11-14,20,23H,3,10,15-19H2,1-2H3",IPIGJTVNMCMXMT-UHFFFAOYSA-N,C24H32N2O,364.2515,-,-,Compound_7353,Spectra_7353
7354,138356-08-8,CAS_RN: 138356-08-8,"[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrrolidin-1-yl-ethyl)-amine",CN(CCC1=CC(=C(C=C1)Cl)Cl)CCN2CCCC2,"InChI=1S/C15H22Cl2N2/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3",ASGIQUHBAVIOTI-UHFFFAOYSA-N,C15H22Cl2N2,300.1160,DTXSID60160639,DTXSID60160639,Compound_7354,Spectra_7354
7355,1491-59-4,CAS_RN: 1491-59-4,Oxymetazoline,CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C,"InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)",WYWIFABBXFUGLM-UHFFFAOYSA-N,C16H24N2O,260.1889,DTXSID3040691,DTXSID3040691,Compound_7355,Spectra_7355
7356,370-14-9,CAS_RN: 370-14-9,Pholedrine,CC(CC1=CC=C(C=C1)O)NC,"InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3",SBUQZKJEOOQSBV-UHFFFAOYSA-N,C10H15NO,165.1154,-,-,Compound_7356,Spectra_7356
7357,NULL,CAS_RN: NULL,"5,7,9,11-tetrathiatetracyclo[6.6.0.02,6.010,14]tetradeca-1(8),2(6),3,10(14),12-pentaene",C1=CSC2=C1C3=C(S2)SC4=C3C=CS4,InChI=1S/C10H4S4/c1-3-11-8-5(1)7-6-2-4-12-9(6)14-10(7)13-8/h1-4H,GJCRJEUCHGLWSH-UHFFFAOYSA-N,C10H4S4,251.9196,-,-,Compound_7357,Spectra_7357
7358,1597-82-6,CAS_RN: 1597-82-6,Paramethasone acetate,C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)F,"InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1",HYRKAAMZBDSJFJ-LFDBJOOHSA-N,C24H31FO6,434.2105,DTXSID8023422,DTXSID8023422,Compound_7358,Spectra_7358
7359,NULL,CAS_RN: NULL,2-(Methylamino)-1-(2-thienyl)-1-propanone,CC(C(=O)C1=CC=CS1)NC,"InChI=1S/C8H11NOS/c1-6(9-2)8(10)7-4-3-5-11-7/h3-6,9H,1-2H3",DOZQPYDMJMLVKX-UHFFFAOYSA-N,C8H11NOS,169.0561,-,-,Compound_7359,Spectra_7359
7360,2152-34-3,CAS_RN: 2152-34-3,Pemoline,C1=CC=C(C=C1)C2C(=O)N=C(O2)N,"InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)",NRNCYVBFPDDJNE-UHFFFAOYSA-N,C9H8N2O2,176.0586,DTXSID3023427,DTXSID3023427,Compound_7360,Spectra_7360
7361,76-74-4,CAS_RN: 76-74-4,Pentobarbital,CCCC(C)C1(C(=O)NC(=O)NC1=O)CC,"InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",WEXRUCMBJFQVBZ-UHFFFAOYSA-N,C11H18N2O3,226.1317,DTXSID7023435,DTXSID7023435,Compound_7361,Spectra_7361
7362,54-95-5,CAS_RN: 54-95-5,Pentetrazol,C1CCC2=NN=NN2CC1,InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2,CWRVKFFCRWGWCS-UHFFFAOYSA-N,C6H10N4,138.0905,DTXSID7041091,DTXSID7041091,Compound_7362,Spectra_7362
7363,947-04-6,CAS_RN: 947-04-6,azacyclotridecan-2-one,C1CCCCCC(=O)NCCCCC1,"InChI=1S/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14)",JHWNWJKBPDFINM-UHFFFAOYSA-N,C12H23NO,197.1780,DTXSID1027344,DTXSID1027344,Compound_7363,Spectra_7363
7364,21416-53-5,CAS_RN: 21416-53-5,Picrotin,C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O,"InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1",RYEFFICCPKWYML-QCGISDTRSA-N,C15H18O7,310.1053,DTXSID80274161,DTXSID80274161,Compound_7364,Spectra_7364
7365,948-65-2,CAS_RN: 948-65-2,2-Phenylindole,C1=CC=C(C=C1)C2=CC3=CC=CC=C3N2,"InChI=1S/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15H",KLLLJCACIRKBDT-UHFFFAOYSA-N,C14H11N,193.0891,DTXSID8061343,DTXSID8061343,Compound_7365,Spectra_7365
7366,2128-93-0,CAS_RN: 2128-93-0,4-Benzoylbiphenyl,C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C3=CC=CC=C3,InChI=1S/C19H14O/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H,LYXOWKPVTCPORE-UHFFFAOYSA-N,C19H14O,258.1045,DTXSID4062193,DTXSID4062193,Compound_7366,Spectra_7366
7367,134-84-9,CAS_RN: 134-84-9,4-Methylbenzophenone,CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,"InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3",WXPWZZHELZEVPO-UHFFFAOYSA-N,C14H12O,196.0888,DTXSID9037741,DTXSID9037741,Compound_7367,Spectra_7367
7368,643-65-2,CAS_RN: 643-65-2,3-Methylbenzophenone,CC1=CC=CC(=C1)C(=O)C2=CC=CC=C2,"InChI=1S/C14H12O/c1-11-6-5-9-13(10-11)14(15)12-7-3-2-4-8-12/h2-10H,1H3",URBLVRAVOIVZFJ-UHFFFAOYSA-N,C14H12O,196.0888,DTXSID40214528,DTXSID40214528,Compound_7368,Spectra_7368
7369,131-58-8,CAS_RN: 131-58-8,2-Methylbenzophenone,CC1=CC=CC=C1C(=O)C2=CC=CC=C2,"InChI=1S/C14H12O/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10H,1H3",CKGKXGQVRVAKEA-UHFFFAOYSA-N,C14H12O,196.0888,DTXSID5059618,DTXSID5059618,Compound_7369,Spectra_7369
7370,75081-21-9,CAS_RN: 75081-21-9,"9H-Thioxanthen-9-one, 4-(1-methylethyl)-",CC(C)C1=CC=CC2=C1SC3=CC=CC=C3C2=O,"InChI=1S/C16H14OS/c1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13/h3-10H,1-2H3",IKVYHNPVKUNCJM-UHFFFAOYSA-N,C16H14OS,254.0765,DTXSID80868761,DTXSID80868761,Compound_7370,Spectra_7370
7371,991-84-4,CAS_RN: 991-84-4,"Phenol, 4-[[4,6-bis(octylthio)-1,3,5-triazin-2-yl]amino]-2,6-bis(1,1-dimethylethyl)-",CCCCCCCCSC1=NC(=NC(=N1)NC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)SCCCCCCCC,"InChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-25-23-26(32(3,4)5)28(38)27(24-25)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37)",QRLSTWVLSWCGBT-UHFFFAOYSA-N,C33H56N4OS2,588.3896,DTXSID1052662,DTXSID1052662,Compound_7371,Spectra_7371
7372,1072-63-5,CAS_RN: 1072-63-5,1-Vinylimidazole,C=CN1C=CN=C1,"InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2",OSSNTDFYBPYIEC-UHFFFAOYSA-N,C5H6N2,94.0531,DTXSID0061458,DTXSID0061458,Compound_7372,Spectra_7372
7373,1166-52-5,CAS_RN: 1166-52-5,Dodecyl gallate,CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O,"InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3",RPWFJAMTCNSJKK-UHFFFAOYSA-N,C19H30O5,338.2093,DTXSID0048189,DTXSID0048189,Compound_7373,Spectra_7373
7374,1338-39-2,CAS_RN: 1338-39-2,Sorbitan monolaurate,CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O,"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15+,17+,18+/m0/s1",LWZFANDGMFTDAV-BURFUSLBSA-N,C18H34O6,346.2355,DTXSID9027609,DTXSID9027609,Compound_7374,Spectra_7374
7375,1338-41-6,CAS_RN: 1338-41-6,"Sorbitan, monooctadecanoate",CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O,"InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1",HVUMOYIDDBPOLL-XWVZOOPGSA-N,C24H46O6,430.3294,DTXSID70872695,DTXSID70872695,Compound_7375,Spectra_7375
7376,1338-43-8,CAS_RN: 1338-43-8,Sorbitan monooleate,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O,"InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1",NWGKJDSIEKMTRX-AAZCQSIUSA-N,C24H44O6,428.3138,DTXSID6027397,DTXSID6027397,Compound_7376,Spectra_7376
7377,2082-79-3,CAS_RN: 2082-79-3,"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, octadecyl ester",CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,"InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3",SSDSCDGVMJFTEQ-UHFFFAOYSA-N,C35H62O3,530.4699,DTXSID8027456,DTXSID8027456,Compound_7377,Spectra_7377
7378,2082-81-7,CAS_RN: 2082-81-7,"1,4-Butanediol dimethacrylate",CC(=C)C(=O)OCCCCOC(=O)C(=C)C,"InChI=1S/C12H18O4/c1-9(2)11(13)15-7-5-6-8-16-12(14)10(3)4/h1,3,5-8H2,2,4H3",XOJWAAUYNWGQAU-UHFFFAOYSA-N,C12H18O4,226.1205,DTXSID4044870,DTXSID4044870,Compound_7378,Spectra_7378
7379,NULL,CAS_RN: NULL,"(5xi,9xi,16xi)-17-Hydroxykauran-19-oic acid",C[C@]12CCC[C@](C1CCC34C2CCC(C3)C(C4)CO)(C)C(=O)O,"InChI=1S/C20H32O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h13-16,21H,3-12H2,1-2H3,(H,22,23)/t13?,14?,15?,16?,18-,19-,20?/m0/s1",HHAMKMUMKLXDFQ-KFRFNOKNSA-N,C20H32O3,320.2351,-,-,Compound_7379,Spectra_7379
7380,NULL,CAS_RN: NULL,N-trans-Feruloyloctopamine,COC1=C(C=CC(=C1)/C=C/C(=O)NCC(C2=CC=C(C=C2)O)O)O,"InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+",VJSCHQMOTSXAKB-YCRREMRBSA-N,C18H19NO5,329.1263,DTXSID30904229,DTXSID30904229,Compound_7380,Spectra_7380
7381,2682-20-4,CAS_RN: 2682-20-4,2-Methyl-4-isothiazolin-3-one,CN1C(=O)C=CS1,"InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3",BEGLCMHJXHIJLR-UHFFFAOYSA-N,C4H5NOS,115.0092,DTXSID2034259,DTXSID2034259,Compound_7381,Spectra_7381
7382,2725-22-6,CAS_RN: 2725-22-6,"2-(4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl)-5-(octyloxy)phenol",CCCCCCCCOc1ccc(c(c1)O)c2nc(nc(n2)c3ccc(cc3C)C)c4ccc(cc4C)C,"InChI=1S/C33H39N3O2/c1-6-7-8-9-10-11-18-38-26-14-17-29(30(37)21-26)33-35-31(27-15-12-22(2)19-24(27)4)34-32(36-33)28-16-13-23(3)20-25(28)5/h12-17,19-21,37H,6-11,18H2,1-5H3",ZSSVCEUEVMALRD-UHFFFAOYSA-N,C33H39N3O2,509.3042,DTXSID5051949,DTXSID5051949,Compound_7382,Spectra_7382
7383,NULL,CAS_RN: NULL,Methyl 3-acetoxyurs-12-en-28-oate,CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)OC,"InChI=1S/C33H52O4/c1-20-12-17-33(28(35)36-9)19-18-31(7)23(27(33)21(20)2)10-11-25-30(6)15-14-26(37-22(3)34)29(4,5)24(30)13-16-32(25,31)8/h10,20-21,24-27H,11-19H2,1-9H3",HLBZSQOUBVLLLL-UHFFFAOYSA-N,C33H52O4,512.3866,-,-,Compound_7383,Spectra_7383
7384,3061-75-4,CAS_RN: 3061-75-4,docosanamide,CCCCCCCCCCCCCCCCCCCCCC(=O)N,"InChI=1S/C22H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H2,23,24)",ORAWFNKFUWGRJG-UHFFFAOYSA-N,C22H45NO,339.3501,DTXSID7062821,DTXSID7062821,Compound_7384,Spectra_7384
7385,3173-72-6,CAS_RN: 3173-72-6,"1,5-Naphthalene diisocyanate",C1=CC2=C(C=CC=C2N=C=O)C(=C1)N=C=O,InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H,SBJCUZQNHOLYMD-UHFFFAOYSA-N,C12H6N2O2,210.0429,DTXSID8040145,DTXSID8040145,Compound_7385,Spectra_7385
7386,3290-92-4,CAS_RN: 3290-92-4,Trimethylolpropane trimethacrylate,CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,"InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3",OKKRPWIIYQTPQF-UHFFFAOYSA-N,C18H26O6,338.1729,DTXSID3027530,DTXSID3027530,Compound_7386,Spectra_7386
7387,NULL,CAS_RN: NULL,"(1xi)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-D-galactitol",C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O,"InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17+,18+,19-,21?/m1/s1",PLAPMLGJVGLZOV-RKNSFIPESA-N,C21H20O11,448.1006,-,-,Compound_7387,Spectra_7387
7388,3864-99-1,CAS_RN: 3864-99-1,"Phenol, 2-(5-chloro-2H-benzotriazol-2-yl)-4,6-bis(1,1-dimethylethyl)-",CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C,"InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3",UWSMKYBKUPAEJQ-UHFFFAOYSA-N,C20H24ClN3O,357.1608,DTXSID4038893,DTXSID4038893,Compound_7388,Spectra_7388
7389,NULL,CAS_RN: NULL,Lariciresinol 4-O-glucoside,COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O,"InChI=1S/C26H34O11/c1-33-19-8-13(3-5-17(19)29)7-15-12-35-25(16(15)10-27)14-4-6-18(20(9-14)34-2)36-26-24(32)23(31)22(30)21(11-28)37-26/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3",KNFOHFRALRKTOJ-UHFFFAOYSA-N,C26H34O11,522.2101,-,-,Compound_7389,Spectra_7389
7390,NULL,CAS_RN: NULL,"5,8-Dihydroxy-4-oxo-1,2,3,4-tetrahydro-1-naphthalenyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside",C1CC(=O)C2=C(C=CC(=C2C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O,"InChI=1S/C23H24O13/c24-9-1-2-11(26)17-14(4-3-10(25)16(9)17)35-23-21(32)20(31)19(30)15(36-23)7-34-22(33)8-5-12(27)18(29)13(28)6-8/h1-2,5-6,14-15,19-21,23-24,26-32H,3-4,7H2/t14?,15-,19-,20+,21-,23-/m1/s1",LWONLPZQFYNCMG-ATSIEDNJSA-N,C23H24O13,508.1217,-,-,Compound_7390,Spectra_7390
7391,3896-11-5,CAS_RN: 3896-11-5,Bumetrizole,CC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C,"InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3",OCWYEMOEOGEQAN-UHFFFAOYSA-N,C17H18ClN3O,315.1138,DTXSID9036438,DTXSID9036438,Compound_7391,Spectra_7391
7392,NULL,CAS_RN: NULL,"4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid",CC(CCC1C(=C)CCC2C1(CCC(C2(C)C)O)C)CCOC(=O)CCC(=O)O,"InChI=1S/C24H40O5/c1-16(13-15-29-22(28)11-10-21(26)27)6-8-18-17(2)7-9-19-23(3,4)20(25)12-14-24(18,19)5/h16,18-20,25H,2,6-15H2,1,3-5H3,(H,26,27)",PEFFBGFCZXFQSX-UHFFFAOYSA-N,C24H40O5,408.2876,-,-,Compound_7392,Spectra_7392
7393,NULL,CAS_RN: NULL,"3-Methyl-5-(5,5,8a-trimethyl-2-methylene-7-oxodecahydro-1-naphthalenyl)pentyl acetate",CC(CCC1C(=C)CCC2C1(CC(=O)CC2(C)C)C)CCOC(=O)C,"InChI=1S/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h15,19-20H,2,7-14H2,1,3-6H3",LZGVQJDYLAUCGI-UHFFFAOYSA-N,C22H36O3,348.2664,-,-,Compound_7393,Spectra_7393
7394,4066-02-8,CAS_RN: 4066-02-8,"Phenol, 2,2'-methylenebis(6-cyclohexyl-4-methyl-",CC1=CC(=C(C(=C1)C2CCCCC2)O)CC3=C(C(=CC(=C3)C)C4CCCCC4)O,"InChI=1S/C27H36O2/c1-18-13-22(26(28)24(15-18)20-9-5-3-6-10-20)17-23-14-19(2)16-25(27(23)29)21-11-7-4-8-12-21/h13-16,20-21,28-29H,3-12,17H2,1-2H3",AKNMPWVTPUHKCG-UHFFFAOYSA-N,C27H36O2,392.2715,DTXSID6052081,DTXSID6052081,Compound_7394,Spectra_7394
7395,482-39-3,CAS_RN: 482-39-3,Afzelin,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O,"InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1",SOSLMHZOJATCCP-AEIZVZFYSA-N,C21H20O10,432.1056,DTXSID50197459,DTXSID50197459,Compound_7395,Spectra_7395
7396,4128-73-8,CAS_RN: 4128-73-8,"4,4'-Diisocyanatodiphenyl ether",C1=CC(=CC=C1N=C=O)OC2=CC=C(C=C2)N=C=O,InChI=1S/C14H8N2O3/c17-9-15-11-1-5-13(6-2-11)19-14-7-3-12(4-8-14)16-10-18/h1-8H,KDLIYVDINLSKGR-UHFFFAOYSA-N,C14H8N2O3,252.0535,DTXSID6044937,DTXSID6044937,Compound_7396,Spectra_7396
7397,NULL,CAS_RN: NULL,"3-Hydroxy-2-methyl-4-[(7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy]-2-butanyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside",CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O,"InChI=1S/C27H34O15/c1-26(2,17(29)9-37-22-12-3-4-18(30)40-15(12)7-14-13(22)5-6-36-14)42-24-21(33)20(32)19(31)16(41-24)8-38-25-23(34)27(35,10-28)11-39-25/h3-7,16-17,19-21,23-25,28-29,31-35H,8-11H2,1-2H3/t16-,17?,19-,20+,21-,23+,24+,25-,27-/m1/s1",WHICJDPSYBJDEN-NQXQTLPHSA-N,C27H34O15,598.1898,-,-,Compound_7397,Spectra_7397
7398,5463-63-8,CAS_RN: 5463-63-8,Isopropyl 4-hydroxybenzoate,CC(C)OC(=O)C1=CC=C(C=C1)O,"InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3",CMHMMKSPYOOVGI-UHFFFAOYSA-N,C10H12O3,180.0786,DTXSID3052858,DTXSID3052858,Compound_7398,Spectra_7398
7399,4724-48-5,CAS_RN: 4724-48-5,octylphosphonic acid,CCCCCCCCP(=O)(O)O,"InChI=1S/C8H19O3P/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H2,9,10,11)",NJGCRMAPOWGWMW-UHFFFAOYSA-N,C8H19O3P,194.1072,DTXSID3044679,DTXSID3044679,Compound_7399,Spectra_7399
7400,511-33-1,CAS_RN: 511-33-1,Farnesiferol A,C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O,"InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20+,21+,24-/m0/s1",FCWYNTDTQPCVPG-WTMJVXIESA-N,C24H30O4,382.2144,DTXSID00199105,DTXSID00199105,Compound_7400,Spectra_7400
7401,NULL,CAS_RN: NULL,"1,6-Digalloyl-beta-D-glucopyranose",C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O,"InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2",LYGRISUQIZNHGM-UHFFFAOYSA-N,C20H20O14,484.0853,-,-,Compound_7401,Spectra_7401
7402,5232-99-5,CAS_RN: 5232-99-5,"Ethyl 2-cyano-3,3-diphenylacrylate",CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N,"InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3",IAJNXBNRYMEYAZ-UHFFFAOYSA-N,C18H15NO2,277.1103,DTXSID9044821,DTXSID9044821,Compound_7402,Spectra_7402
7403,NULL,CAS_RN: NULL,2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(C)C3CCC(=CC3)C)O)O)O)O)O)O,"InChI=1S/C22H38O10/c1-10-5-7-12(8-6-10)22(3,4)32-21-19(28)17(26)15(24)13(31-21)9-29-20-18(27)16(25)14(23)11(2)30-20/h5,11-21,23-28H,6-9H2,1-4H3/t11-,12?,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1",JIDXOGPQCVBGSC-BXUICYMCSA-N,C22H38O10,462.2465,-,-,Compound_7403,Spectra_7403
7404,464-92-6,CAS_RN: 464-92-6,Asiatic acid,C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O,"InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1",JXSVIVRDWWRQRT-UYDOISQJSA-N,C30H48O5,488.3502,-,-,Compound_7404,Spectra_7404
7405,467-77-6,CAS_RN: 467-77-6,Coronaridine,CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,"InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3",NVVDQMVGALBDGE-UHFFFAOYSA-N,C21H26N2O2,338.1994,DTXSID60963642,DTXSID60963642,Compound_7405,Spectra_7405
7406,6642-31-5,CAS_RN: 6642-31-5,"6-Amino-1,3-dimethyluracil",CN1C(=CC(=O)N(C1=O)C)N,"InChI=1S/C6H9N3O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,7H2,1-2H3",VFGRNTYELNYSKJ-UHFFFAOYSA-N,C6H9N3O2,155.0695,DTXSID4074350,DTXSID4074350,Compound_7406,Spectra_7406
7407,6864-37-5,CAS_RN: 6864-37-5,"Cyclohexanamine, 4,4'-methylenebis[2-methyl-",CC1CC(CCC1N)CC2CCC(C(C2)C)N,"InChI=1S/C15H30N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h10-15H,3-9,16-17H2,1-2H3",IGSBHTZEJMPDSZ-UHFFFAOYSA-N,C15H30N2,238.2409,DTXSID6029670,DTXSID6029670,Compound_7407,Spectra_7407
7408,508-02-1,CAS_RN: 508-02-1,Oleanolic acid,C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O,"InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1",MIJYXULNPSFWEK-GTOFXWBISA-N,C30H48O3,456.3603,DTXSID50858790,DTXSID50858790,Compound_7408,Spectra_7408
7409,7155-15-9,CAS_RN: 7155-15-9,"2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene",CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(S3)C4=NC5=C(O4)C=CC(=C5)C(C)(C)C,"InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3",AIXZBGVLNVRQSS-UHFFFAOYSA-N,C26H26N2O2S,430.1715,DTXSID1048205,DTXSID1048205,Compound_7409,Spectra_7409
7410,10605-09-1,CAS_RN: 10605-09-1,Ascorbyl stearate,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O,"InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3/t19-,23+/m0/s1",LITUBCVUXPBCGA-WMZHIEFXSA-N,C24H42O7,442.2931,DTXSID00894148,DTXSID00894148,Compound_7410,Spectra_7410
7411,1447-88-7,CAS_RN: 1447-88-7,Hispidulin,COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O,"InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3",IHFBPDAQLQOCBX-UHFFFAOYSA-N,C16H12O6,300.0634,DTXSID30162786,DTXSID30162786,Compound_7411,Spectra_7411
7412,NULL,CAS_RN: NULL,2-[2-[(Z)-3-aminobut-2-enoyl]oxyethylsulfanyl]ethyl (Z)-3-aminobut-2-enoate,C/C(=C/C(=O)OCCSCCOC(=O)/C=C(\N)/C)/N,"InChI=1S/C12H20N2O4S/c1-9(13)7-11(15)17-3-5-19-6-4-18-12(16)8-10(2)14/h7-8H,3-6,13-14H2,1-2H3/b9-7-,10-8-",GZVBGWRBVGVPLI-XOHWUJONSA-N,C12H20N2O4S,288.1144,-,-,Compound_7412,Spectra_7412
7413,13945-76-1,CAS_RN: 13945-76-1,"1,3-Divinylimidazolidin-2-one",C=CN1CCN(C1=O)C=C,"InChI=1S/C7H10N2O/c1-3-8-5-6-9(4-2)7(8)10/h3-4H,1-2,5-6H2",HMYBDZFSXBJDGL-UHFFFAOYSA-N,C7H10N2O,138.0793,DTXSID8074734,DTXSID8074734,Compound_7413,Spectra_7413
7414,5413-13-8,CAS_RN: 5413-13-8,"3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane",CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C,"InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3",ZPINJJOPURFFNV-UHFFFAOYSA-N,C24H32O7,432.2148,-,-,Compound_7414,Spectra_7414
7415,1701-26-4,CAS_RN: 1701-26-4,6-Hydroxy-2-naphthoic acid,C1=CC2=C(C=CC(=C2)O)C=C1C(=O)O,"InChI=1S/C11H8O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6,12H,(H,13,14)",KAUQJMHLAFIZDU-UHFFFAOYSA-N,C11H8O3,188.0473,DTXSID3029312,DTXSID3029312,Compound_7415,Spectra_7415
7416,NULL,CAS_RN: NULL,"(3aS,4aR,7aS,9bS)-3-Ethyl-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indene-7-carboxylic acid",CCC1C2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)O)OC1=O,"InChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6?,7-,9-,10?,13-,14+/m1/s1",GRJLGDWPUYQSHL-LOJYNRMOSA-N,C14H14O6,278.0790,-,-,Compound_7416,Spectra_7416
7417,23676-09-7,CAS_RN: 23676-09-7,ethyl 4-ethoxybenzoate,CCOC1=CC=C(C=C1)C(=O)OCC,"InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3",HRAQMGWTPNOILP-UHFFFAOYSA-N,C11H14O3,194.0943,DTXSID6073443,DTXSID6073443,Compound_7417,Spectra_7417
7418,80780-43-4,CAS_RN: 80780-43-4,"1,4-Bis(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan",COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC,"InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3",HRLFUIXSXUASEX-UHFFFAOYSA-N,C24H30O8,446.1941,-,-,Compound_7418,Spectra_7418
7419,54650-40-7,CAS_RN: 54650-40-7,"Ethanediamide, N-(2-ethoxyphenyl)-N'-(2-ethylphenyl)-",CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC,"InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22)",YIMHRDBSVCPJOV-UHFFFAOYSA-N,C18H20N2O3,312.1474,DTXSID1066944,DTXSID1066944,Compound_7419,Spectra_7419
7420,NULL,CAS_RN: NULL,"(3aR,4S,6R,11aR)-6,9-Dihydroxy-6,10-dimethyl-3-methylene-2,7-dioxo-2,3,3a,4,5,6,7,8,9,11a-decahydrocyclodeca[b]furan-4-yl methacrylate",CC1=C[C@@H]2[C@@H]([C@H](C[C@@](C(=O)CC1O)(C)O)OC(=O)C(=C)C)C(=C)C(=O)O2,"InChI=1S/C19H24O7/c1-9(2)17(22)26-14-8-19(5,24)15(21)7-12(20)10(3)6-13-16(14)11(4)18(23)25-13/h6,12-14,16,20,24H,1,4,7-8H2,2-3,5H3/t12?,13-,14+,16+,19-/m1/s1",JGWDBQRLOBLTHU-RELBSBPCSA-N,C19H24O7,364.1522,-,-,Compound_7420,Spectra_7420
7421,26266-57-9,CAS_RN: 26266-57-9,Sorbitan monopalmitate,CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O,"InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3/t18-,19+,21+,22+/m0/s1",IYFATESGLOUGBX-YVNJGZBMSA-N,C22H42O6,402.2981,DTXSID90873164,DTXSID90873164,Compound_7421,Spectra_7421
7422,NULL,CAS_RN: NULL,"(1aS,3S,4R,5S,5aS,8aR,10R,10aS)-3-Hydroxy-3,10-dimethyl-6-methylene-2,7-dioxododecahydrooxireno[7,8]cyclodeca[1,2-b]furan-4,5-diyl bis(2-methylacrylate)",C[C@@H]1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)[C@@H]3[C@H]1O3)(C)O)OC(=O)C(=C)C)OC(=O)C(=C)C)C(=C)C(=O)O2,"InChI=1S/C23H28O9/c1-9(2)20(25)31-16-14-12(6)22(27)29-13(14)8-11(5)15-17(30-15)18(24)23(7,28)19(16)32-21(26)10(3)4/h11,13-17,19,28H,1,3,6,8H2,2,4-5,7H3/t11-,13-,14+,15+,16+,17+,19-,23-/m1/s1",BWAZUXQZSXFTJK-FXCGHDBCSA-N,C23H28O9,448.1733,-,-,Compound_7422,Spectra_7422
7423,20320-81-4,CAS_RN: 20320-81-4,Rutarin,CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,"InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11+,13-,14+,15-,19+/m1/s1",JWWFVRMFYKPZNE-VVIWCBLHSA-N,C20H24O10,424.1369,DTXSID80942474,DTXSID80942474,Compound_7423,Spectra_7423
7424,1391-73-7,CAS_RN: 1391-73-7,5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one,CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O,"InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3",NLDDIKRKFXEWBK-UHFFFAOYSA-N,C17H26O4,294.1831,DTXSID40274400,DTXSID40274400,Compound_7424,Spectra_7424
7425,NULL,CAS_RN: NULL,"4-Hydroxy-5,8-dimethyl-3-methylene-2,7-dioxo-2,3,3a,4,4a,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl 3-methyl-2-butenoate",CC1=CC(=O)C2=C(C(C3C(C(C12)O)C(=C)C(=O)O3)OC(=O)C=C(C)C)C,"InChI=1S/C20H22O6/c1-8(2)6-13(22)25-18-10(4)15-12(21)7-9(3)14(15)17(23)16-11(5)20(24)26-19(16)18/h6-7,14,16-19,23H,5H2,1-4H3",SNZHVLUQMJWWPN-UHFFFAOYSA-N,C20H22O6,358.1416,-,-,Compound_7425,Spectra_7425
7426,NULL,CAS_RN: NULL,"[(2E,8S,10R)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate",CC(=C)C(=O)O[C@H]1C[C@@](C2(CCC(O2)(/C=C/3\C1=C(C(=O)O3)COC)C)O)(C)O,"InChI=1S/C20H26O8/c1-11(2)16(21)26-14-9-19(4,23)20(24)7-6-18(3,28-20)8-13-15(14)12(10-25-5)17(22)27-13/h8,14,23-24H,1,6-7,9-10H2,2-5H3/b13-8+/t14-,18?,19+,20?/m0/s1",QYCVLCCQAORDAF-OKDMDMGYSA-N,C20H26O8,394.1628,-,-,Compound_7426,Spectra_7426
7427,142-55-2,CAS_RN: 142-55-2,"Dodecanoic acid, monoester with 1,2-propanediol",CCCCCCCCCCCC(=O)OCC(C)O,"InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)18-13-14(2)16/h14,16H,3-13H2,1-2H3",BHIZVZJETFVJMJ-UHFFFAOYSA-N,C15H30O3,258.2195,DTXSID30881006,DTXSID30881006,Compound_7427,Spectra_7427
7428,27955-94-8,CAS_RN: 27955-94-8,"Phenol, 4,4',4''-ethylidynetris-",CC(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O,"InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3",BRPSWMCDEYMRPE-UHFFFAOYSA-N,C20H18O3,306.1256,DTXSID2037712,DTXSID2037712,Compound_7428,Spectra_7428
7429,35958-30-6,CAS_RN: 35958-30-6,"Phenol, 2,2'-ethylidenebis[4,6-bis(1,1-dimethylethyl)-",CC(C1=C(C(=CC(=C1)C(C)(C)C)C(C)(C)C)O)C2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)C)O,"InChI=1S/C30H46O2/c1-18(21-14-19(27(2,3)4)16-23(25(21)31)29(8,9)10)22-15-20(28(5,6)7)17-24(26(22)32)30(11,12)13/h14-18,31-32H,1-13H3",DXCHWXWXYPEZKM-UHFFFAOYSA-N,C30H46O2,438.3498,DTXSID4038899,DTXSID4038899,Compound_7429,Spectra_7429
7430,NULL,CAS_RN: NULL,3-Methylene-4-[(2E)-3-methyl-4-(4-methyl-5-oxotetrahydro-2-furanyl)-2-buten-1-yl]dihydro-2(3H)-furanone,C/C(CC(O1)CC(C1=O)C)=C([H])\CC(C2=C)COC2=O,"InChI=1S/C15H20O4/c1-9(6-13-7-10(2)14(16)19-13)4-5-12-8-18-15(17)11(12)3/h4,10,12-13H,3,5-8H2,1-2H3/b9-4+",KFKSQOIZZRZEFC-RUDMXATFSA-N,C15H20O4,264.1362,-,-,Compound_7430,Spectra_7430
7431,77828-24-1,CAS_RN: 77828-24-1,"1,3-Isobenzofurandione, 5,5'-((1-methylethylidene)bis(4,1-phenyleneoxy))bis-",CC(C)(C1=CC=C(C=C1)OC2=CC3=C(C=C2)C(=O)OC3=O)C4=CC=C(C=C4)OC5=CC6=C(C=C5)C(=O)OC6=O,"InChI=1S/C31H20O8/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33/h3-16H,1-2H3",MQAHXEQUBNDFGI-UHFFFAOYSA-N,C31H20O8,520.1158,DTXSID3028001,DTXSID3028001,Compound_7431,Spectra_7431
7432,16481-54-2,CAS_RN: 16481-54-2,Podophyllotoxin-beta-D-glucoside,COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O,"InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3",NXVJTGLCCSFGAT-UHFFFAOYSA-N,C28H32O13,576.1843,DTXSID80936999,DTXSID80936999,Compound_7432,Spectra_7432
7433,5439-91-8,CAS_RN: 5439-91-8,"2H-Indol-2-one, 1,3-dihydro-3,3-bis(4-hydroxy-3-methylphenyl)-",CC1=C(C=CC(=C1)C2(C3=CC=CC=C3NC2=O)C4=CC(=C(C=C4)O)C)O,"InChI=1S/C22H19NO3/c1-13-11-15(7-9-19(13)24)22(16-8-10-20(25)14(2)12-16)17-5-3-4-6-18(17)23-21(22)26/h3-12,24-25H,1-2H3,(H,23,26)",ZEKCYPANSOJWDH-UHFFFAOYSA-N,C22H19NO3,345.1365,DTXSID1052119,DTXSID1052119,Compound_7433,Spectra_7433
7434,60145-67-7,CAS_RN: 60145-67-7,"1-phenylicosane-1,3-dione",CCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1,"InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3",LRQGFQDEQPZDQC-UHFFFAOYSA-N,C26H42O2,386.3185,DTXSID1052246,DTXSID1052246,Compound_7434,Spectra_7434
7435,NULL,CAS_RN: NULL,"2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside",COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C5=CC(=C(C=C5)O)O)O,"InChI=1S/C27H30O16/c1-38-10-5-13(31)17-15(6-10)40-23(9-2-3-11(29)12(30)4-9)24(20(17)35)42-27-25(21(36)19(34)16(7-28)41-27)43-26-22(37)18(33)14(32)8-39-26/h2-6,14,16,18-19,21-22,25-34,36-37H,7-8H2,1H3/t14-,16-,18+,19-,21+,22-,25-,26+,27+/m1/s1",UKZBYNNIKTZZLT-QJQOJWJKSA-N,C27H30O16,610.1534,-,-,Compound_7435,Spectra_7435
7436,6269-93-8,CAS_RN: 6269-93-8,2-Tert-Butyl-6-(3-tert-butyl-2-hydroxy-5-methylbenzyl)-4-methylphenyl acrylate,CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)OC(=O)C=C,"InChI=1S/C26H34O3/c1-10-22(27)29-24-19(12-17(3)14-21(24)26(7,8)9)15-18-11-16(2)13-20(23(18)28)25(4,5)6/h10-14,28H,1,15H2,2-9H3",IORUEKDKNHHQAL-UHFFFAOYSA-N,C26H34O3,394.2508,DTXSID7052282,DTXSID7052282,Compound_7436,Spectra_7436
7437,79072-96-1,CAS_RN: 79072-96-1,"Hexitol, 1,3:2,4-bis-O-((4-ethylphenyl)methylene)-",CCC1=CC=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC=C(C=C4)CC)C(CO)O,"InChI=1S/C24H30O6/c1-3-15-5-9-17(10-6-15)23-27-14-20-22(30-23)21(19(26)13-25)29-24(28-20)18-11-7-16(4-2)8-12-18/h5-12,19-26H,3-4,13-14H2,1-2H3",RPMMDFYGVMKCJU-UHFFFAOYSA-N,C24H30O6,414.2042,DTXSID50893646,DTXSID50893646,Compound_7437,Spectra_7437
7438,NULL,CAS_RN: NULL,"3,5-Dihydroxy-2-[3-(4-methoxyphenyl)propanoyl]phenyl beta-D-glucopyranoside",COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,"InChI=1S/C22H26O10/c1-30-13-5-2-11(3-6-13)4-7-14(25)18-15(26)8-12(24)9-16(18)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19-24,26-29H,4,7,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1",GOTAZLUFLPHQJU-MIUGBVLSSA-N,C22H26O10,450.1526,-,-,Compound_7438,Spectra_7438
7439,69158-41-4,CAS_RN: 69158-41-4,"(2Z,4S,5S,6S,7R,8Z)-2,9-diphenyldeca-2,8-diene-3,4,5,6,7,8-hexol",C/C(=C(/O)\[C@H](O)[C@@H](O)[C@H](O)[C@H](O)/C(=C(/C1=CC=CC=C1)\C)/O)/C2=CC=CC=C2,"InChI=1S/C22H26O6/c1-13(15-9-5-3-6-10-15)17(23)19(25)21(27)22(28)20(26)18(24)14(2)16-11-7-4-8-12-16/h3-12,19-28H,1-2H3/b17-13-,18-14-/t19-,20+,21-,22-/m1/s1",WOOQSKAMMPIQIW-HCXPZJNHSA-N,C22H26O6,386.1729,-,-,Compound_7439,Spectra_7439
7440,35237-02-6,CAS_RN: 35237-02-6,Urushiol II,CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)O,"InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h7-8,15,17-18,22-23H,2-6,9-14,16H2,1H3/b8-7-",GWOCLAPCXDOJRL-FPLPWBNLSA-N,C21H34O2,318.2559,-,-,Compound_7440,Spectra_7440
7441,106246-33-7,CAS_RN: 106246-33-7,"Benzenamine, 4,4'-methylenebis[3-chloro-2,6-diethyl-",CCC1=CC(=C(C(=C1N)CC)Cl)CC2=C(C(=C(C(=C2)CC)N)CC)Cl,"InChI=1S/C21H28Cl2N2/c1-5-12-9-14(18(22)16(7-3)20(12)24)11-15-10-13(6-2)21(25)17(8-4)19(15)23/h9-10H,5-8,11,24-25H2,1-4H3",VIOMIGLBMQVNLY-UHFFFAOYSA-N,C21H28Cl2N2,378.1630,DTXSID0073031,DTXSID0073031,Compound_7441,Spectra_7441
7442,NULL,CAS_RN: NULL,6-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-1-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-glucopyranose,C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O,"InChI=1S/C24H24O9/c25-17-10-6-16(7-11-17)8-12-19(26)31-14-18-21(28)22(29)23(30)24(32-18)33-20(27)13-9-15-4-2-1-3-5-15/h1-13,18,21-25,28-30H,14H2/b12-8+,13-9+/t18-,21-,22+,23-,24+/m1/s1",BRXADWYLMDAXBU-FLXITYBYSA-N,C24H24O9,456.1420,-,-,Compound_7442,Spectra_7442
7443,132459-54-2,CAS_RN: 132459-54-2,"Diethyl 4,4'-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthroline-2,7-diyl)dibenzoate",CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)C6=CC=C(C=C6)C(=O)OCC)C2=O,"InChI=1S/C32H22N2O8/c1-3-41-31(39)17-5-9-19(10-6-17)33-27(35)21-13-15-23-26-24(16-14-22(25(21)26)28(33)36)30(38)34(29(23)37)20-11-7-18(8-12-20)32(40)42-4-2/h5-16H,3-4H2,1-2H3",VJGZSQFTKVTZJM-UHFFFAOYSA-N,C32H22N2O8,562.1376,-,-,Compound_7443,Spectra_7443
7444,78804-17-8,CAS_RN: 78804-17-8,(+)-Zeylenol,C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O,"InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2",AWCUZBLYCWUTRL-UHFFFAOYSA-N,C21H20O7,384.1209,-,-,Compound_7444,Spectra_7444
7445,220616-39-7,CAS_RN: 220616-39-7,"2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-5-[(hexyl)oxy]-phenol",CCCCCCOc1ccc(c(c1)O)c2nc(nc(n2)c3ccccc3)c4ccccc4,"InChI=1S/C27H27N3O2/c1-2-3-4-11-18-32-22-16-17-23(24(31)19-22)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21/h5-10,12-17,19,31H,2-4,11,18H2,1H3",LEVFXWNQQSSNAC-UHFFFAOYSA-N,C27H27N3O2,425.2103,DTXSID4051299,DTXSID4051299,Compound_7445,Spectra_7445
7446,6545-99-9,CAS_RN: 6545-99-9,7-methoxy-8-(3-prop-1-en-2-yloxiran-2-yl)chromen-2-one,CC(=C)C1C(O1)C2=C(C=CC3=C2OC(=O)C=C3)OC,"InChI=1S/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3",YTDNHMHONBWCBV-UHFFFAOYSA-N,C15H14O4,258.0892,-,-,Compound_7446,Spectra_7446
7447,NULL,CAS_RN: NULL,6-O-{6-Deoxy-2-O-[(2E)-3-phenyl-2-propenoyl]-alpha-L-mannopyranosyl}-1-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-glucopyranose,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC=CC=C3)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)O)O,"InChI=1S/C30H34O12/c1-17-23(33)26(36)28(41-21(31)14-12-18-8-4-2-5-9-18)30(39-17)38-16-20-24(34)25(35)27(37)29(40-20)42-22(32)15-13-19-10-6-3-7-11-19/h2-15,17,20,23-30,33-37H,16H2,1H3/b14-12+,15-13+/t17-,20+,23-,24+,25-,26+,27+,28+,29-,30+/m0/s1",OWWJIYCJJLVSON-DQLSKFBESA-N,C30H34O12,586.2050,-,-,Compound_7447,Spectra_7447
7448,NULL,CAS_RN: NULL,"6,8-Diprenylorobol",CC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O)C,"InChI=1S/C25H26O6/c1-13(2)5-8-16-22(28)17(9-6-14(3)4)25-21(23(16)29)24(30)18(12-31-25)15-7-10-19(26)20(27)11-15/h5-7,10-12,26-29H,8-9H2,1-4H3",OAUIRSVJXOFAOO-UHFFFAOYSA-N,C25H26O6,422.1729,-,-,Compound_7448,Spectra_7448
7449,NULL,CAS_RN: NULL,"(10Z)-6,10-Bis(hydroxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,6,7,8,9,11a-decahydrocyclodeca[b]furan-4-yl methacrylate",CC(=C)C(=O)OC1CC(CCC/C(=C/C2C1C(=C)C(=O)O2)/CO)CO,"InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h8,13,15-17,20-21H,1,3-7,9-10H2,2H3/b14-8-",RJHSXEZOOUJAQE-ZSOIEALJSA-N,C19H26O6,350.1729,-,-,Compound_7449,Spectra_7449
7450,153250-52-3,CAS_RN: 153250-52-3,"2,6-Naphthalenedicarboxamide, n2,n6-dicyclohexyl-",C1CCC(CC1)NC(=O)C2=CC3=C(C=C2)C=C(C=C3)C(=O)NC4CCCCC4,"InChI=1S/C24H30N2O2/c27-23(25-21-7-3-1-4-8-21)19-13-11-18-16-20(14-12-17(18)15-19)24(28)26-22-9-5-2-6-10-22/h11-16,21-22H,1-10H2,(H,25,27)(H,26,28)",MBSRTKPGZKQXQR-UHFFFAOYSA-N,C24H30N2O2,378.2307,DTXSID3074785,DTXSID3074785,Compound_7450,Spectra_7450
7451,NULL,CAS_RN: NULL,"(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2Z)-3-(4-hydroxyphenyl)acrylate",C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C\C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,"InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3-/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1",SKNVKBJSSSJNCI-YQJBMODISA-N,C24H28O12,508.1581,-,-,Compound_7451,Spectra_7451
7452,NULL,CAS_RN: NULL,"2-[1-[[4-(aminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid",C1CC2=CC=CC=C2C(C1CC(=O)O)NC(=O)C3=CC=C(C=C3)CN,"InChI=1S/C20H22N2O3/c21-12-13-5-7-15(8-6-13)20(25)22-19-16(11-18(23)24)10-9-14-3-1-2-4-17(14)19/h1-8,16,19H,9-12,21H2,(H,22,25)(H,23,24)",ZZHKIHYBYKPQOE-UHFFFAOYSA-N,C20H22N2O3,338.1630,-,-,Compound_7452,Spectra_7452
7453,166412-78-8,CAS_RN: 166412-78-8,Diisononyl hexahydrophthalate,CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C,"InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3",HORIEOQXBKUKGQ-UHFFFAOYSA-N,C26H48O4,424.3553,DTXSID20274044,DTXSID20274044,Compound_7453,Spectra_7453
7454,124172-53-8,CAS_RN: 124172-53-8,"Formamide, N,N'-1,6-hexanediylbis[N-(2,2,6,6-tetramethyl-4-piperidinyl)-",CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C,"InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3",UONLDZHKYCFZRW-UHFFFAOYSA-N,C26H50N4O2,450.3934,DTXSID9073094,DTXSID9073094,Compound_7454,Spectra_7454
7455,21453-69-0,CAS_RN: 21453-69-0,(+)-Syringaresinol,COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC,"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1",KOWMJRJXZMEZLD-HCIHMXRSSA-N,C22H26O8,418.1628,-,-,Compound_7455,Spectra_7455
7456,6422-86-2,CAS_RN: 6422-86-2,Bis(2-ethylhexyl) terephthalate,CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC,"InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3",RWPICVVBGZBXNA-UHFFFAOYSA-N,C24H38O4,390.2770,DTXSID7027625,DTXSID7027625,Compound_7456,Spectra_7456
7457,2459-10-1,CAS_RN: 2459-10-1,Trimethyl trimellitate,COC(=O)C1=CC(=C(C=C1)C(=O)OC)C(=O)OC,"InChI=1S/C12H12O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-6H,1-3H3",MJHNUUNSCNRGJE-UHFFFAOYSA-N,C12H12O6,252.0634,DTXSID8044620,DTXSID8044620,Compound_7457,Spectra_7457
7458,NULL,CAS_RN: NULL,"(6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside",CC1(C2CCC(C1C2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C,"InChI=1S/C21H36O10/c1-20(2)11-4-3-10(12(20)5-11)6-28-18-16(25)15(24)14(23)13(31-18)7-29-19-17(26)21(27,8-22)9-30-19/h10-19,22-27H,3-9H2,1-2H3/t10?,11?,12?,13-,14-,15+,16-,17+,18-,19-,21-/m1/s1",RSKTWDAINBIMPD-MCVCZSGFSA-N,C21H36O10,448.2308,-,-,Compound_7458,Spectra_7458
7459,NULL,CAS_RN: NULL,"[(2S,3S,4R,5S,6R)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate",C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)COC(=O)C3=CC=CC=C3)O)O)O,"InChI=1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11+,12+,13-,14-,15-,16-,17+,19-/m1/s1",RXRSNDCGNOOFLH-SADMDIKMSA-N,C19H26O11,430.1475,-,-,Compound_7459,Spectra_7459
7460,1455-42-1,CAS_RN: 1455-42-1,"3,9-Bis(1,1-dimethyl-2-hydroxyethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane",CC(C)(CO)C1OCC2(CO1)COC(OC2)C(C)(C)CO,"InChI=1S/C15H28O6/c1-13(2,5-16)11-18-7-15(8-19-11)9-20-12(21-10-15)14(3,4)6-17/h11-12,16-17H,5-10H2,1-4H3",BPZIYBJCZRUDEG-UHFFFAOYSA-N,C15H28O6,304.1886,DTXSID1075434,DTXSID1075434,Compound_7460,Spectra_7460
7461,95-69-2,CAS_RN: 95-69-2,4-chloro-2-methylaniline,CC1=C(C=CC(=C1)Cl)N,"InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3",CXNVOWPRHWWCQR-UHFFFAOYSA-N,C7H8ClN,141.0345,DTXSID1041508,DTXSID1041508,Compound_7461,Spectra_7461
7462,91-94-1,CAS_RN: 91-94-1,"3,3'-Dichlorobenzidine",C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N,"InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2",HUWXDEQWWKGHRV-UHFFFAOYSA-N,C12H10Cl2N2,252.0221,DTXSID6020432,DTXSID6020432,Compound_7462,Spectra_7462
7463,101-14-4,CAS_RN: 101-14-4,"4,4'-Methylenebis(2-chloroaniline)",C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N,"InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2",IBOFVQJTBBUKMU-UHFFFAOYSA-N,C13H12Cl2N2,266.0378,DTXSID5020865,DTXSID5020865,Compound_7463,Spectra_7463
7464,95-68-1,CAS_RN: 95-68-1,"2,4-dimethylaniline",CC1=CC(=C(C=C1)N)C,"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",CZZZABOKJQXEBO-UHFFFAOYSA-N,C8H11N,121.0891,DTXSID8026305,DTXSID8026305,Compound_7464,Spectra_7464
7465,87-62-7,CAS_RN: 87-62-7,"2,6-dimethylaniline",CC1=C(C(=CC=C1)C)N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",UFFBMTHBGFGIHF-UHFFFAOYSA-N,C8H11N,121.0891,DTXSID8026307,DTXSID8026307,Compound_7465,Spectra_7465
7466,99-55-8,CAS_RN: 99-55-8,2-methyl-5-nitroaniline,CC1=C(C=C(C=C1)[N+](=O)[O-])N,"InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3",DSBIJCMXAIKKKI-UHFFFAOYSA-N,C7H8N2O2,152.0586,DTXSID4020959,DTXSID4020959,Compound_7466,Spectra_7466
7467,615-05-4,CAS_RN: 615-05-4,"2,4-Diaminoanisole",COC1=C(C=C(C=C1)N)N,"InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3",BAHPQISAXRFLCL-UHFFFAOYSA-N,C7H10N2O,138.0793,DTXSID5041358,DTXSID5041358,Compound_7467,Spectra_7467
7468,688-78-8,CAS_RN: 688-78-8,p-Phenylenediamine,C1=CC(=CC=C1N)N,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",CBCKQZAAMUWICA-UHFFFAOYSA-N,C6H8N2,108.0687,DTXSID9021138,DTXSID9021138,Compound_7468,Spectra_7468
7469,139-65-1,CAS_RN: 139-65-1,"4,4'-Thiodianiline",C1=CC(=CC=C1N)SC2=CC=C(C=C2)N,"InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2",ICNFHJVPAJKPHW-UHFFFAOYSA-N,C12H12N2S,216.0721,DTXSID9021344,DTXSID9021344,Compound_7469,Spectra_7469
7470,NULL,CAS_RN: NULL,Mussaenosidic acid,C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,"InChI=1S/C16H24O10/c1-16(23)3-2-6-7(13(21)22)5-24-14(9(6)16)26-15-12(20)11(19)10(18)8(4-17)25-15/h5-6,8-12,14-15,17-20,23H,2-4H2,1H3,(H,21,22)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1",VLCHQFXSBHIBRV-NJPMDSMTSA-N,C16H24O10,376.1369,-,-,Compound_7470,Spectra_7470
7471,NULL,CAS_RN: NULL,"7-[(2E)-3,7-Dimethylocta-2,6-dienoxy]-1,3-dihydroxyxanthen-9-one",CC(=CCC/C(=C/COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O)/C)C,"InChI=1S/C23H24O5/c1-14(2)5-4-6-15(3)9-10-27-17-7-8-20-18(13-17)23(26)22-19(25)11-16(24)12-21(22)28-20/h5,7-9,11-13,24-25H,4,6,10H2,1-3H3/b15-9+",WOPKDKPJTJHLPB-OQLLNIDSSA-N,C23H24O5,380.1624,-,-,Compound_7471,Spectra_7471
7472,NULL,CAS_RN: NULL,"9a-Hydroxy-3,8a-dimethyl-5-methylene-2-oxo-2,4,4a,5,6,7,8,8a,9,9a-decahydronaphtho[2,3-b]furan-8-yl acetate",CC1=C2CC3C(=C)CCC(C3(CC2(OC1=O)O)C)OC(=O)C,"InChI=1S/C17H22O5/c1-9-5-6-14(21-11(3)18)16(4)8-17(20)13(7-12(9)16)10(2)15(19)22-17/h12,14,20H,1,5-8H2,2-4H3",DDHXERAMOVJOAJ-UHFFFAOYSA-N,C17H22O5,306.1467,-,-,Compound_7472,Spectra_7472
7473,95-53-4,CAS_RN: 95-53-4,o-Toluidine,CC1=CC=CC=C1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",RNVCVTLRINQCPJ-UHFFFAOYSA-N,C7H9N,107.0735,DTXSID1026164,DTXSID1026164,Compound_7473,Spectra_7473
7474,NULL,CAS_RN: NULL,"4-[2-(2,3-Dihydroxy-5,6,8a-trimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl)ethyl]-5-hydroxy-2(5H)-furanone",CC1CCC2(C(C1(C)CCC3=CC(=O)OC3O)CC(C(C24CO4)O)O)C,"InChI=1S/C20H30O6/c1-11-4-7-19(3)14(9-13(21)16(23)20(19)10-25-20)18(11,2)6-5-12-8-15(22)26-17(12)24/h8,11,13-14,16-17,21,23-24H,4-7,9-10H2,1-3H3",QMWJARHMJRTJMQ-UHFFFAOYSA-N,C20H30O6,366.2042,-,-,Compound_7474,Spectra_7474
7475,NULL,CAS_RN: NULL,"5,20-dihydroxy-19-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2,4,8,10,12,15,17(22),20-nonaene-7,14-dione",C1C(C(=CC2=C1C3=C4C(=C5C6=CC(=O)CC(=C6N=C5C3=N2)O)C=NC4=O)O)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O,"InChI=1S/C26H21N3O9/c30-6-15-22(34)23(35)24(36)25(38-15)9-3-8-12(4-13(9)32)28-21-17(8)18-11(5-27-26(18)37)16-10-1-7(31)2-14(33)19(10)29-20(16)21/h1,4-5,9,15,22-25,30,32-36H,2-3,6H2/t9?,15-,22-,23+,24-,25+/m1/s1",XGDXHBLNXNZMTK-FKKAOLSPSA-N,C26H21N3O9,519.1278,-,-,Compound_7475,Spectra_7475
7476,NULL,CAS_RN: NULL,"(3S,3'S,4R,4'R)-5,5',7,7'-Tetrahydroxy-4,4'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-3,3'-bichromene-2,2'-dione",C1=CC(=CC=C1[C@H]2[C@H](C(=O)OC3=CC(=CC(=C23)O)O)[C@@H]4[C@@H](C5=C(C=C(C=C5OC4=O)O)O)C6=CC=C(C=C6)O)O,"InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)23-25-19(35)9-17(33)11-21(25)39-29(37)27(23)28-24(14-3-7-16(32)8-4-14)26-20(36)10-18(34)12-22(26)40-30(28)38/h1-12,23-24,27-28,31-36H/t23-,24-,27+,28+/m1/s1",WCAMADNGWUBZMH-ZBVBGGFBSA-N,C30H22O10,542.1213,-,-,Compound_7476,Spectra_7476
7477,11042-30-1,CAS_RN: 11042-30-1,"4-[4-(4-Hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl hexopyranoside",COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O,"InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3",QLJNETOQFQXTLI-UHFFFAOYSA-N,C26H32O11,520.1945,DTXSID90417709,DTXSID90417709,Compound_7477,Spectra_7477
7478,86-39-5,CAS_RN: 86-39-5,2-Chlorothioxanthone,C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)Cl,InChI=1S/C13H7ClOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H,ZCDADJXRUCOCJE-UHFFFAOYSA-N,C13H7ClOS,245.9906,DTXSID90861667,DTXSID90861667,Compound_7478,Spectra_7478
7479,NULL,CAS_RN: NULL,"2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",COC1=C2C(=CC(=C1)C(CCOC3C(C(C(C(O3)CO)O)O)O)O)C=C(O2)C4=CC5=C(C=C4)OCO5,"InChI=1S/C25H28O11/c1-31-19-8-13(15(27)4-5-32-25-23(30)22(29)21(28)20(10-26)36-25)6-14-9-17(35-24(14)19)12-2-3-16-18(7-12)34-11-33-16/h2-3,6-9,15,20-23,25-30H,4-5,10-11H2,1H3",ZLACPIJRVKLLJM-UHFFFAOYSA-N,C25H28O11,504.1632,-,-,Compound_7479,Spectra_7479
7480,NULL,CAS_RN: NULL,Asperulosidic acid,CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,"InChI=1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(25)26)5-28-17(11(7)12)30-18-15(24)14(23)13(22)10(3-19)29-18/h2,5,9-15,17-19,21-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1",DGDWCRWJRNMRKX-DILZHRMZSA-N,C18H24O12,432.1268,-,-,Compound_7480,Spectra_7480
7481,90-93-7,CAS_RN: 90-93-7,"4,4'-Bis(diethylamino)benzophenone",CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC,"InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3",VYHBFRJRBHMIQZ-UHFFFAOYSA-N,C21H28N2O,324.2202,DTXSID7059014,DTXSID7059014,Compound_7481,Spectra_7481
7482,NULL,CAS_RN: NULL,Picroside II,COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,"InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1",AKNILCMFRRDTEY-NUGKWEEESA-N,C23H28O13,512.1530,DTXSID30904845,DTXSID30904845,Compound_7482,Spectra_7482
7483,530-44-9,CAS_RN: 530-44-9,4-(Dimethylamino)benzophenone,CN(C)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2,"InChI=1S/C15H15NO/c1-16(2)14-10-8-13(9-11-14)15(17)12-6-4-3-5-7-12/h3-11H,1-2H3",BEUGBYXJXMVRFO-UHFFFAOYSA-N,C15H15NO,225.1154,DTXSID1060188,DTXSID1060188,Compound_7483,Spectra_7483
7484,84-51-5,CAS_RN: 84-51-5,2-Ethylanthraquinone,CCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O,"InChI=1S/C16H12O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9H,2H2,1H3",SJEBAWHUJDUKQK-UHFFFAOYSA-N,C16H12O2,236.0837,DTXSID5044994,DTXSID5044994,Compound_7484,Spectra_7484
7485,947-19-3,CAS_RN: 947-19-3,1-Hydroxycyclohexyl phenyl ketone,C1CCC(CC1)(C(=O)C2=CC=CC=C2)O,"InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2",QNODIIQQMGDSEF-UHFFFAOYSA-N,C13H16O2,204.1150,DTXSID9044748,DTXSID9044748,Compound_7485,Spectra_7485
7486,5495-84-1,CAS_RN: 5495-84-1,2-Isopropylthioxanthone,CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O,"InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3",KTALPKYXQZGAEG-UHFFFAOYSA-N,C16H14OS,254.0765,DTXSID1044691,DTXSID1044691,Compound_7486,Spectra_7486
7487,NULL,CAS_RN: NULL,1-(4-Bromophenyl)-2-(ethylamino)-1-propanone,CCNC(C)C(=O)C1=CC=C(C=C1)Br,"InChI=1S/C11H14BrNO/c1-3-13-8(2)11(14)9-4-6-10(12)7-5-9/h4-8,13H,3H2,1-2H3",QHHVZFYRRDYLJB-UHFFFAOYSA-N,C11H14BrNO,255.0259,-,-,Compound_7487,Spectra_7487
7488,NULL,CAS_RN: NULL,"N-(1-Amino-3,3-dimethyl-1-oxo-2-butanyl)-1-(4-fluorobenzyl)-1H-indole-3-carboxamide",CC(C)(C)C(C(=O)N)NC(=O)C1=CN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,"InChI=1S/C22H24FN3O2/c1-22(2,3)19(20(24)27)25-21(28)17-13-26(18-7-5-4-6-16(17)18)12-14-8-10-15(23)11-9-14/h4-11,13,19H,12H2,1-3H3,(H2,24,27)(H,25,28)",QIFOZYUACLDTAJ-UHFFFAOYSA-N,C22H24FN3O2,381.1853,-,-,Compound_7488,Spectra_7488
7489,NULL,CAS_RN: NULL,[1-(5-Hydroxypentyl)-1H-indazol-3-yl](1-naphthyl)methanone,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=NN(C4=CC=CC=C43)CCCCCO,"InChI=1S/C23H22N2O2/c26-16-7-1-6-15-25-21-14-5-4-12-20(21)22(24-25)23(27)19-13-8-10-17-9-2-3-11-18(17)19/h2-5,8-14,26H,1,6-7,15-16H2",YBDCPWAZXZXQGE-UHFFFAOYSA-N,C23H22N2O2,358.1681,-,-,Compound_7489,Spectra_7489
7490,NULL,CAS_RN: NULL,Cumyl-PINACA,CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC(C)(C)C3=CC=CC=C3,"InChI=1S/C22H27N3O/c1-4-5-11-16-25-19-15-10-9-14-18(19)20(24-25)21(26)23-22(2,3)17-12-7-6-8-13-17/h6-10,12-15H,4-5,11,16H2,1-3H3,(H,23,26)",LCBASRYREGWIJT-UHFFFAOYSA-N,C22H27N3O,349.2154,-,-,Compound_7490,Spectra_7490
7491,NULL,CAS_RN: NULL,Mearnsitrin,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)O,"InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1",NAQNISJXKDSYJD-DHWIRCOFSA-N,C22H22O12,478.1111,-,-,Compound_7491,Spectra_7491
7492,61085-72-1,CAS_RN: 61085-72-1,Methyl 1-benzyl-4-((propionyl)phenylamino)piperidine-4-carboxylate,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CC3=CC=CC=C3)C(=O)OC,"InChI=1S/C23H28N2O3/c1-3-21(26)25(20-12-8-5-9-13-20)23(22(27)28-2)14-16-24(17-15-23)18-19-10-6-4-7-11-19/h4-13H,3,14-18H2,1-2H3",QKRGHVDSVANHAD-UHFFFAOYSA-N,C23H28N2O3,380.2100,DTXSID50209960,DTXSID50209960,Compound_7492,Spectra_7492
7493,60232-85-1,CAS_RN: 60232-85-1,1-(1-Phenylcyclohexyl)-4-hydroxypiperidine,C1CCC(CC1)(C2=CC=CC=C2)N3CCC(CC3)O,"InChI=1S/C17H25NO/c19-16-9-13-18(14-10-16)17(11-5-2-6-12-17)15-7-3-1-4-8-15/h1,3-4,7-8,16,19H,2,5-6,9-14H2",SLUMSLWGPLFKGY-UHFFFAOYSA-N,C17H25NO,259.1936,DTXSID10208979,DTXSID10208979,Compound_7493,Spectra_7493
7494,NULL,CAS_RN: NULL,"(5E)-4-Methoxy-5-{methoxy[(2R,3S)-3-phenyl-2-oxiranyl]methylene}-2(5H)-furanone",COC\1=CC(=O)O/C1=C(\[C@H]2[C@@H](O2)C3=CC=CC=C3)/OC,"InChI=1S/C15H14O5/c1-17-10-8-11(16)19-13(10)14(18-2)15-12(20-15)9-6-4-3-5-7-9/h3-8,12,15H,1-2H3/b14-13+/t12-,15+/m0/s1",RTNGMIUMJUOABT-ONKYJICLSA-N,C15H14O5,274.0841,-,-,Compound_7494,Spectra_7494
7495,NULL,CAS_RN: NULL,4-[2-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methylbenzoic acid,CC1=C(C=CC(=C1)C(=O)O)OC2=CC=CC=C2C(C)OCC(CNC(C)(C)CC3=CC(=C(C=C3)Cl)F)O,"InChI=1S/C29H33ClFNO5/c1-18-13-21(28(34)35)10-12-26(18)37-27-8-6-5-7-23(27)19(2)36-17-22(33)16-32-29(3,4)15-20-9-11-24(30)25(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)",UUHCJQVGVHRMCH-UHFFFAOYSA-N,C29H33ClFNO5,529.2031,-,-,Compound_7495,Spectra_7495
7496,5629-60-7,CAS_RN: 5629-60-7,Isopteropodin,CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O,"InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)",JMIAZDVHNCCPDM-UHFFFAOYSA-N,C21H24N2O4,368.1736,-,-,Compound_7496,Spectra_7496
7497,NULL,CAS_RN: NULL,N-Ethylhexedrone,CCCCC(C(=O)c1ccccc1)NCC,"InChI=1S/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3",CWNKMHIETKEBCA-UHFFFAOYSA-N,C14H21NO,219.1623,-,-,Compound_7497,Spectra_7497
7498,71027-13-9,CAS_RN: 71027-13-9,Eclanamine,CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)C2=CC(=C(C=C2)Cl)Cl,"InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m1/s1",YCRFSKUCDBJWLX-HUUCEWRRSA-N,C16H22Cl2N2O,328.1109,-,-,Compound_7498,Spectra_7498
7499,101345-67-9,CAS_RN: 101345-67-9,2-Methoxy-N-(1-phenethylpiperidin-4-yl)-N-phenylacetamide,COCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C22H28N2O2/c1-26-18-22(25)24(20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3",SADNVKRDSWWFTK-UHFFFAOYSA-N,C22H28N2O2,352.2151,-,-,Compound_7499,Spectra_7499
7500,1165-22-6,CAS_RN: 1165-22-6,Thiofentanyl,CCC(=O)N(C1CCN(CC1)CCC2=CC=CS2)C3=CC=CC=C3,"InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3",YMRFZDHYDKZXPA-UHFFFAOYSA-N,C20H26N2OS,342.1766,DTXSID00151400,DTXSID00151400,Compound_7500,Spectra_7500
7501,NULL,CAS_RN: NULL,"(2E)-3-(Acetoxymethyl)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid",CC(=O)OC/C(=C/C(=O)O)/CC[C@@H]1C(=CC[C@H]2[C@]1(CCCC2(C)C)C)CO,"InChI=1S/C22H34O5/c1-15(24)27-14-16(12-20(25)26)6-8-18-17(13-23)7-9-19-21(2,3)10-5-11-22(18,19)4/h7,12,18-19,23H,5-6,8-11,13-14H2,1-4H3,(H,25,26)/b16-12+/t18-,19-,22+/m1/s1",OEWYXUOBTOXNMX-VBIQWIQDSA-N,C22H34O5,378.2406,-,-,Compound_7501,Spectra_7501
7502,NULL,CAS_RN: NULL,Methyl N-{[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl}-3-methyl-L-valinate,CC(C)(C)[C@@H](C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CCCCCF,"InChI=1S/C21H29FN2O3/c1-21(2,3)18(20(26)27-4)23-19(25)16-14-24(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,18H,5,8-9,12-13H2,1-4H3,(H,23,25)/t18-/m1/s1",CHSUEEBESACQDV-GOSISDBHSA-N,C21H29FN2O3,376.2162,-,-,Compound_7502,Spectra_7502
7503,NULL,CAS_RN: NULL,"(2E)-3-(Acetoxymethyl)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid",CC(=O)OC/C(=C/C(=O)O)/CC[C@@H]1C(=CC[C@H]2[C@]1(CCCC2(C)C)C)C=O,"InChI=1S/C22H32O5/c1-15(24)27-14-16(12-20(25)26)6-8-18-17(13-23)7-9-19-21(2,3)10-5-11-22(18,19)4/h7,12-13,18-19H,5-6,8-11,14H2,1-4H3,(H,25,26)/b16-12+/t18-,19-,22+/m1/s1",KLGPVOFVVYHEGO-VBIQWIQDSA-N,C22H32O5,376.2250,-,-,Compound_7503,Spectra_7503
7504,101860-00-8,CAS_RN: 101860-00-8,Acetyl-alpha-methylfentanyl,CC(CC1=CC=CC=C1)N2CCC(CC2)N(C3=CC=CC=C3)C(=O)C,"InChI=1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3",OKTLVZBUKMRPLL-UHFFFAOYSA-N,C22H28N2O,336.2202,-,-,Compound_7504,Spectra_7504
7505,NULL,CAS_RN: NULL,"(2S,3S)-3,5,7-Trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one",CC1=C(C=C2C(=C1O)C(=O)[C@H]([C@@H](O2)C3=CC(=C(C(=C3)O)O)O)O)O,"InChI=1S/C16H14O8/c1-5-7(17)4-10-11(12(5)20)14(22)15(23)16(24-10)6-2-8(18)13(21)9(19)3-6/h2-4,15-21,23H,1H3/t15-,16+/m1/s1",NZRLODDQFPZTPM-CVEARBPZSA-N,C16H14O8,334.0689,-,-,Compound_7505,Spectra_7505
7506,NULL,CAS_RN: NULL,trans-3-methylbutyrfentanyl,CCCC(=O)N([C@@H]1CCN(C[C@H]1C)CCC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C24H32N2O/c1-3-10-24(27)26(22-13-8-5-9-14-22)23-16-18-25(19-20(23)2)17-15-21-11-6-4-7-12-21/h4-9,11-14,20,23H,3,10,15-19H2,1-2H3/t20-,23-/m1/s1",ZPAOSKLOFZWBLS-NFBKMPQASA-N,C24H32N2O,364.2515,-,-,Compound_7506,Spectra_7506
7507,148-83-4,CAS_RN: 148-83-4,Ostruthin,CC(=CCC/C(=C/CC1=C(C=C2C(=C1)C=CC(=O)O2)O)/C)C,"InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+",INBMTJJPUABOQJ-VGOFMYFVSA-N,C19H22O3,298.1569,-,-,Compound_7507,Spectra_7507
7508,103963-66-2,CAS_RN: 103963-66-2,alpha-Methylthiofentanyl,CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CS2)C3=CC=CC=C3,"InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3",YPOXDUYRRSUFFG-UHFFFAOYSA-N,C21H28N2OS,356.1922,-,-,Compound_7508,Spectra_7508
7509,NULL,CAS_RN: NULL,"5,5'-[(6Z)-6-Tetradecene-1,14-diyl]di(1,3-benzenediol)",C1=C(C=C(C=C1O)O)CCCCCCC/C=C\CCCCCC2=CC(=CC(=C2)O)O,"InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h1,3,15-20,27-30H,2,4-14H2/b3-1-",INRCFVYVWPWZJS-IWQZZHSRSA-N,C26H36O4,412.2614,-,-,Compound_7509,Spectra_7509
7510,NULL,CAS_RN: NULL,Methyl 2-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}benzoate,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC=C3C(=O)OC)CO)O)O)O)O)O,"InChI=1S/C20H28O12/c1-8-12(22)14(24)16(26)19(29-8)32-17-15(25)13(23)11(7-21)31-20(17)30-10-6-4-3-5-9(10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3/t8-,11+,12-,13+,14+,15-,16+,17+,19-,20+/m0/s1",IPEXIFXOBNTVCE-HXPJHFNISA-N,C20H28O12,460.1581,-,-,Compound_7510,Spectra_7510
7511,NULL,CAS_RN: NULL,"N-Phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-1,3-benzodioxole-5-carboxamide",C1CN(CCC1N(C2=CC=CC=C2)C(=O)C3=CC4=C(C=C3)OCO4)CCC5=CC=CC=C5,"InChI=1S/C27H28N2O3/c30-27(22-11-12-25-26(19-22)32-20-31-25)29(23-9-5-2-6-10-23)24-14-17-28(18-15-24)16-13-21-7-3-1-4-8-21/h1-12,19,24H,13-18,20H2",ZFAAZMIOHJNKGD-UHFFFAOYSA-N,C27H28N2O3,428.2100,-,-,Compound_7511,Spectra_7511
7512,NULL,CAS_RN: NULL,"(3S,4R,8R,9E)-10-Methyl-5-methylene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.0~4,8~]pentadeca-1(15),9-dien-3-yl (2Z)-2-methyl-2-butenoate",C/C=C(/C)\C(=O)O[C@H]1CC2=CC(C/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)OC2=O,"InChI=1S/C20H22O6/c1-5-11(3)18(21)25-16-9-13-8-14(24-20(13)23)6-10(2)7-15-17(16)12(4)19(22)26-15/h5,7-8,14-17H,4,6,9H2,1-3H3/b10-7+,11-5-/t14?,15-,16+,17+/m1/s1",FTPHYXGWMIZVMP-UGZAWPFQSA-N,C20H22O6,358.1416,-,-,Compound_7512,Spectra_7512
7513,NULL,CAS_RN: NULL,4-O-Acetyl-beta-D-fructofuranosyl 6-O-[(2E)-3-phenyl-2-propenoyl]-alpha-D-glucopyranoside,CC(=O)O[C@@H]1[C@H](O[C@@]([C@H]1O)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)O)O)CO,"InChI=1S/C23H30O13/c1-12(26)33-20-14(9-24)35-23(11-25,21(20)31)36-22-19(30)18(29)17(28)15(34-22)10-32-16(27)8-7-13-5-3-2-4-6-13/h2-8,14-15,17-22,24-25,28-31H,9-11H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22-,23+/m1/s1",JNKDXWGGWNLKOD-BLFJEXFJSA-N,C23H30O13,514.1686,-,-,Compound_7513,Spectra_7513
7514,NULL,CAS_RN: NULL,(2S)-N-[(2-methoxyphenyl)methyl]-1-(4-methylphenyl)propan-2-amine,CC1=CC=C(C=C1)C[C@H](C)NCC2=CC=CC=C2OC,"InChI=1S/C18H23NO/c1-14-8-10-16(11-9-14)12-15(2)19-13-17-6-4-5-7-18(17)20-3/h4-11,15,19H,12-13H2,1-3H3/t15-/m0/s1",CBRKBJHWROLUDO-HNNXBMFYSA-N,C18H23NO,269.1780,-,-,Compound_7514,Spectra_7514
7515,NULL,CAS_RN: NULL,"3,5-Dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside",C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O,"InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1",YPFUHFNAEWURDN-ZKPBLSLZSA-N,C28H28O14,588.1479,-,-,Compound_7515,Spectra_7515
7516,406205-74-1,CAS_RN: 406205-74-1,"1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl ester",C1=CC(=CC(=C1)OS(=O)(=O)CCCC(F)(F)F)OC2=CC=CC(=C2C#N)C(F)(F)F,"InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2",LWUSZIVDPJPVBW-UHFFFAOYSA-N,C18H13F6NO4S,453.0469,-,-,Compound_7516,Spectra_7516
7517,NULL,CAS_RN: NULL,"3,4-Dichloro-N-[(1R,2R)-2-(diethylamino)cyclohexyl]-N-methylbenzamide",CCN(CC)[C@@H]1CCCC[C@H]1N(C)C(=O)C2=CC(=C(C=C2)Cl)Cl,"InChI=1S/C18H26Cl2N2O/c1-4-22(5-2)17-9-7-6-8-16(17)21(3)18(23)13-10-11-14(19)15(20)12-13/h10-12,16-17H,4-9H2,1-3H3/t16-,17-/m1/s1",AXACJBKFKCCIOR-IAGOWNOFSA-N,C18H26Cl2N2O,356.1422,-,-,Compound_7517,Spectra_7517
7518,NULL,CAS_RN: NULL,"3-Methyl-5-[(1S,2R,4aR)-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]pentanoic acid",C[C@@H]1CC[C@@]2(C([C@@]1(C)CCC(C)CC(=O)O)CC(=O)C=C2C)C,"InChI=1S/C20H32O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h11,13-14,17H,6-10,12H2,1-5H3,(H,22,23)/t13?,14-,17?,19+,20+/m1/s1",RNWHJFUXZQBBLK-VWJHISDNSA-N,C20H32O3,320.2351,-,-,Compound_7518,Spectra_7518
7519,NULL,CAS_RN: NULL,N-(4-Fluorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]acrylamide,C=CC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F,"InChI=1S/C22H25FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h2-11,21H,1,12-17H2",ZTLLQVADDIYHJU-UHFFFAOYSA-N,C22H25FN2O,352.1951,-,-,Compound_7519,Spectra_7519
7520,NULL,CAS_RN: NULL,"5,7-Dihydroxy-2-(4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one",CC(=CCC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)OC)O)C,"InChI=1S/C21H22O5/c1-12(2)4-9-15-16(22)10-19-20(21(15)24)17(23)11-18(26-19)13-5-7-14(25-3)8-6-13/h4-8,10,18,22,24H,9,11H2,1-3H3",ZTDRTMVBTLHQII-UHFFFAOYSA-N,C21H22O5,354.1467,DTXSID20904637,DTXSID20904637,Compound_7520,Spectra_7520
7521,NULL,CAS_RN: NULL,Betamethylfentanyl,CCC(=O)N(C1CCN(CC1)CC(C)C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)18-19(2)20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3",UXIGUKSHASXDNI-UHFFFAOYSA-N,C23H30N2O,350.2358,-,-,Compound_7521,Spectra_7521
7522,NULL,CAS_RN: NULL,"2-[(1R,5S,7R,8S,10S)-5,10-Dimethyl-4-oxo-11-oxatricyclo[6.2.1.0~1,5~]undec-7-yl]acrylic acid",C[C@H]1C[C@H]2[C@H](C[C@]3([C@@]1(O2)CCC3=O)C)C(=C)C(=O)O,"InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1",ZONXEWIGPLHXNT-ULEBWITMSA-N,C15H20O4,264.1362,-,-,Compound_7522,Spectra_7522
7523,50335-03-0,CAS_RN: 50335-03-0,"(1R,3E,6R,7E,9S,11E,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione",C[C@H]\1C/C=C/C2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C,"InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22?,24-,27-,28+,29-,31+,32+/m0/s1",OUMWCYMRLMEZJH-VIRVUJSBSA-N,C32H36N2O5,528.2624,-,-,Compound_7523,Spectra_7523
7524,NULL,CAS_RN: NULL,"5-Methoxy-8,8-dimethyl-2-phenyl-2,3,8,8a-tetrahydro-4H,7aH-cyclopropa[4,5]furo[2,3-h]chromen-4-one",CC1(C2C1OC3=CC(=C4C(=O)CC(OC4=C23)C5=CC=CC=C5)OC)C,"InChI=1S/C21H20O4/c1-21(2)18-17-15(25-20(18)21)10-14(23-3)16-12(22)9-13(24-19(16)17)11-7-5-4-6-8-11/h4-8,10,13,18,20H,9H2,1-3H3",NGRRXMZEVSBATO-UHFFFAOYSA-N,C21H20O4,336.1362,-,-,Compound_7524,Spectra_7524
7525,3128-30-1,CAS_RN: 3128-30-1,Cephalochromin,CC1CC(=O)C2=C(O1)C=C3C(=C2O)C(=CC(=C3C4=C(C=C(C5=C(C6=C(C=C54)OC(CC6=O)C)O)O)O)O)O,"InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3",JGQBYBXYRUCBQY-UHFFFAOYSA-N,C28H22O10,518.1213,DTXSID60948813,DTXSID60948813,Compound_7525,Spectra_7525
7526,NULL,CAS_RN: NULL,"N-(3-Methoxyphenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine",CC1=C(C2=C(N=CN=C2S1)NC3=CC(=CC=C3)OC)C4=CC=CC=C4,"InChI=1S/C20H17N3OS/c1-13-17(14-7-4-3-5-8-14)18-19(21-12-22-20(18)25-13)23-15-9-6-10-16(11-15)24-2/h3-12H,1-2H3,(H,21,22,23)",UYIYHRDLHQGRNB-UHFFFAOYSA-N,C20H17N3OS,347.1092,-,-,Compound_7526,Spectra_7526
7527,NULL,CAS_RN: NULL,kipukasin A,CC1=CC(=CC(=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2OC(=O)C)N3C=CC(=O)NC3=O)CO)OC)OC,"InChI=1S/C21H24N2O10/c1-10-7-12(29-3)8-13(30-4)16(10)20(27)33-17-14(9-24)32-19(18(17)31-11(2)25)23-6-5-15(26)22-21(23)28/h5-8,14,17-19,24H,9H2,1-4H3,(H,22,26,28)/t14-,17-,18-,19-/m1/s1",MAWCJLLSYLMLHT-UTRMSSBJSA-N,C21H24N2O10,464.1431,-,-,Compound_7527,Spectra_7527
7528,134-55-4,CAS_RN: 134-55-4,(1S)-(-)-Camphanic acid,CC1(C2(CCC1(OC2=O)C(=O)O)C)C,"InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)",KPWKPGFLZGMMFX-UHFFFAOYSA-N,C10H14O4,198.0892,DTXSID80928556,DTXSID80928556,Compound_7528,Spectra_7528
7529,NULL,CAS_RN: NULL,kipukasin D,CC1=CC(=CC(=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=CC(=O)NC3=O)CO)OC)OC,"InChI=1S/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-12(8-22)29-17(15(16)24)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26)/t12-,15-,16-,17-/m1/s1",LQYPUZKOEZWGBX-BASLNEPJSA-N,C19H22N2O9,422.1325,-,-,Compound_7529,Spectra_7529
7530,NULL,CAS_RN: NULL,Parthenium,CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2,"InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3",AVFIYMSJDDGDBQ-UHFFFAOYSA-N,C15H20O3,248.1412,-,-,Compound_7530,Spectra_7530
7531,NULL,CAS_RN: NULL,(2E)-4-Hydroxy-4-{4-hydroxy-2-[(1E)-6-hydroxy-1-hepten-1-yl]cyclopentyl}-2-butenoic acid,CC(CCC/C=C/C1CC(CC1C(/C=C/C(=O)O)O)O)O,"InChI=1S/C16H26O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,11-15,17-19H,2-3,5,9-10H2,1H3,(H,20,21)/b6-4+,8-7+",JFMRAARESGPLQF-GFGVWQOPSA-N,C16H26O5,298.1780,-,-,Compound_7531,Spectra_7531
7532,4586-68-9,CAS_RN: 4586-68-9,Ilicic acid,CC12CCCC(C1CC(CC2)C(=C)C(=O)O)(C)O,"InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)",FXKCXGBBUBCRPU-UHFFFAOYSA-N,C15H24O3,252.1725,-,-,Compound_7532,Spectra_7532
7533,NULL,CAS_RN: NULL,Dihydroagathic acid,CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C)CC(=O)O,"InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)",HPQKNJHVWUWAOR-UHFFFAOYSA-N,C20H32O4,336.2301,-,-,Compound_7533,Spectra_7533
7534,10140-70-2,CAS_RN: 10140-70-2,curvularin,CC1CCCCCC(=O)C2=C(C=C(C=C2CC(=O)O1)O)O,"InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3",VDUIGYAPSXCJFC-UHFFFAOYSA-N,C16H20O5,292.1311,-,-,Compound_7534,Spectra_7534
7535,NULL,CAS_RN: NULL,"1-[2-O-Acetyl-3-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)pentofuranosyl]-2,4(1H,3H)-pyrimidinedione",CC1=CC(=CC(=C1C(=O)OC2C(OC(C2OC(=O)C)N3C=CC(=O)NC3=O)CO)OC)O,"InChI=1S/C20H22N2O10/c1-9-6-11(25)7-12(29-3)15(9)19(27)32-16-13(8-23)31-18(17(16)30-10(2)24)22-5-4-14(26)21-20(22)28/h4-7,13,16-18,23,25H,8H2,1-3H3,(H,21,26,28)",ULPUBSPPYRXUOZ-UHFFFAOYSA-N,C20H22N2O10,450.1274,-,-,Compound_7535,Spectra_7535
7536,NULL,CAS_RN: NULL,"Methyl 3-[3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzyl]-4-methoxy-5-oxo-2,5-dihydro-2-furancarboxylate",CC(=CCC1=C(C=CC(=C1)CC2(C(=C(C(=O)O2)OC)C3=CC(=C(C(=C3)O)O)CC=C(C)C)C(=O)OC)O)C,"InChI=1S/C30H34O8/c1-17(2)7-10-20-13-19(9-12-23(20)31)16-30(29(35)37-6)25(27(36-5)28(34)38-30)22-14-21(11-8-18(3)4)26(33)24(32)15-22/h7-9,12-15,31-33H,10-11,16H2,1-6H3",LARSXHUKWMVHRB-UHFFFAOYSA-N,C30H34O8,522.2254,-,-,Compound_7536,Spectra_7536
7537,NULL,CAS_RN: NULL,"9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid",CC1(CCC23C4(CCCC(C4CC(C2(C1)O3)O)(C)C(=O)O)C)CCOC5C(C(C(C(O5)CO)O)O)O,"InChI=1S/C26H42O10/c1-22(9-10-34-20-19(31)18(30)17(29)14(12-27)35-20)7-8-26-24(3)6-4-5-23(2,21(32)33)15(24)11-16(28)25(26,13-22)36-26/h14-20,27-31H,4-13H2,1-3H3,(H,32,33)",YKVWDRYOZQXKSV-UHFFFAOYSA-N,C26H42O10,514.2778,-,-,Compound_7537,Spectra_7537
7538,120-08-1,CAS_RN: 120-08-1,Scoparone,COC1=C(C=C2C(=C1)C=CC(=O)O2)OC,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",GUAFOGOEJLSQBT-UHFFFAOYSA-N,C11H10O4,206.0579,DTXSID10152640,DTXSID10152640,Compound_7538,Spectra_7538
7539,22910-86-7,CAS_RN: 22910-86-7,Bilobol,CCCCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O,"InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-",TUGAUFMQYWZJAB-FPLPWBNLSA-N,C21H34O2,318.2559,DTXSID90872874,DTXSID90872874,Compound_7539,Spectra_7539
7540,NULL,CAS_RN: NULL,"5-[(2Z,8Z)-2,8-Pentadecadien-1-yl]-1,3-benzenediol",CCCCCC/C=C\CCCC/C=C\CC1=CC(=CC(=C1)O)O,"InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,13-14,16-18,22-23H,2-6,9-12,15H2,1H3/b8-7-,14-13-",RBMKZBCHFBGXFK-WRKWTSPFSA-N,C21H32O2,316.2402,-,-,Compound_7540,Spectra_7540
7541,NULL,CAS_RN: NULL,"Methyl 4-[(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxo-1-cyclohexen-1-yl)oxy]-2-hydroxy-3,6-dimethylbenzoate",CC1=CC(=C(C(=C1C(=O)OC)O)C)OC2=C(C(=O)C(C(C2O)(C)OC)O)C,"InChI=1S/C19H24O8/c1-8-7-11(9(2)13(20)12(8)18(24)25-5)27-15-10(3)14(21)16(22)19(4,26-6)17(15)23/h7,16-17,20,22-23H,1-6H3",BXZJZDQDHHZIIB-UHFFFAOYSA-N,C19H24O8,380.1471,-,-,Compound_7541,Spectra_7541
7542,NULL,CAS_RN: NULL,"(7E,13E)-9,15-Dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione",CC1CC(=O)OC(C(/C=C/C(=O)OC(C(/C=C/C(=O)O1)O)C)O)C,"InChI=1S/C16H22O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4+,7-5+",MJMMUATWVTYSFD-YDFGWWAZSA-N,C16H22O8,342.1315,-,-,Compound_7542,Spectra_7542
7543,NULL,CAS_RN: NULL,3-(7-Phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene,C1CN2CCC1C(=C2)C3=CC4=C(O3)C(=CC=C4)C5=CC=CC=C5,"InChI=1S/C21H19NO/c1-2-5-15(6-3-1)18-8-4-7-17-13-20(23-21(17)18)19-14-22-11-9-16(19)10-12-22/h1-8,13-14,16H,9-12H2",HTKBZSOYVFEBSC-UHFFFAOYSA-N,C21H19NO,301.1467,-,-,Compound_7543,Spectra_7543
7544,NULL,CAS_RN: NULL,"5-Chloro-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one",CC1C(C2=C(C(=C(C(=C2Cl)O)OC)O)C(=O)O1)O,"InChI=1S/C11H11ClO6/c1-3-7(13)4-5(11(16)18-3)8(14)10(17-2)9(15)6(4)12/h3,7,13-15H,1-2H3",DBVYXSAJCKJIRR-UHFFFAOYSA-N,C11H11ClO6,274.0244,-,-,Compound_7544,Spectra_7544
7545,NULL,CAS_RN: NULL,"(4S)-4-[(3aS,4S,7aR)-4-Hydroxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl acetate",CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCOC(=O)C,"InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16+/m0/s1",QKUFZFLZBUSEHN-CZLJMHDISA-N,C17H24O5,308.1624,DTXSID90904841,DTXSID90904841,Compound_7545,Spectra_7545
7546,NULL,CAS_RN: NULL,"3,8-Dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.0~2,15~.0~4,13~.0~6,11~]henicosa-2(15),3,6,8,10,13-hexaen-5-one",CC12CCCC(O1)C3=C(C4=C(C(=C3O2)OC)OC5=C(C4=O)C(=C(C=C5)O)OC)O,"InChI=1S/C21H20O8/c1-21-8-4-5-11(28-21)13-16(24)14-15(23)12-10(7-6-9(22)17(12)25-2)27-18(14)20(26-3)19(13)29-21/h6-7,11,22,24H,4-5,8H2,1-3H3",MTCOVRSZCNNQLP-UHFFFAOYSA-N,C21H20O8,400.1158,-,-,Compound_7546,Spectra_7546
7547,174232-42-9,CAS_RN: 174232-42-9,Andrastin A,CC1C(=O)[C@@]2(C(=C[C@@H]3[C@@]([C@@]2(C1=O)C(=O)OC)(CC[C@H]4[C@]3(CC[C@@H](C4(C)C)OC(=O)C)C=O)C)C)C,"InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,16,18-20H,9-12H2,1-8H3/t16?,18-,19-,20+,25+,26+,27+,28-/m1/s1",GRBXNADBNJGZRK-GJEDHNSHSA-N,C28H38O7,486.2618,DTXSID70938482,DTXSID70938482,Compound_7547,Spectra_7547
7548,136470-78-5,CAS_RN: 136470-78-5,Abacavir,C1CC1NC2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N,"InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1",MCGSCOLBFJQGHM-SCZZXKLOSA-N,C14H18N6O,286.1542,-,-,Compound_7548,Spectra_7548
7549,NULL,CAS_RN: NULL,"(2R)-5-Methoxy-2-methyl-2,3,8,9-tetrahydro-4H-furo[2,3-h]chromen-4-one",C[C@@H]1CC(=O)C2=C(C=C3C(=C2O1)CCO3)OC,"InChI=1S/C13H14O4/c1-7-5-9(14)12-11(15-2)6-10-8(3-4-16-10)13(12)17-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1",BCRRDBKZXSRMHL-SSDOTTSWSA-N,C13H14O4,234.0892,-,-,Compound_7549,Spectra_7549
7550,6686-70-0,CAS_RN: 6686-70-0,Destruxin A,CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC=C)C)C)C(C)C)C,"InChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37)",XIYSEKITPHTMJT-UHFFFAOYSA-N,C29H47N5O7,577.3475,DTXSID60985485,DTXSID60985485,Compound_7550,Spectra_7550
7551,NULL,CAS_RN: NULL,"(2E,4E,9Z)-1-piperidin-1-ylhexadeca-2,4,9-trien-1-one",O=C(/C=C/C=C/CCC/C=C\CCCCCC)N1CCCCC1,"InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h7-8,12-13,15,18H,2-6,9-11,14,16-17,19-20H2,1H3/b8-7-,13-12+,18-15+",OVIAKACTZLFBOR-CCUQQVLRSA-N,C21H35NO,317.2719,-,-,Compound_7551,Spectra_7551
7552,NULL,CAS_RN: NULL,"(2S,3R,4R,5S,6E,14S)-4-Acetoxy-2-ammonio-3,5,14-trihydroxy-6-icosenoate",CCCCCC[C@@H](CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)N)O)OC(=O)C)O)O,"InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)21(30-16(2)24)20(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/b15-12+/t17-,18-,19-,20+,21+/m0/s1",OOEOVXMORBPOKC-AHNDFMKZSA-N,C22H41NO7,431.2883,-,-,Compound_7552,Spectra_7552
7553,128-76-7,CAS_RN: 128-76-7,Laurotetanin,COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC,"InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3",GVVXPMORGFYVOO-UHFFFAOYSA-N,C19H21NO4,327.1471,-,-,Compound_7553,Spectra_7553
7554,NULL,CAS_RN: NULL,"(4E)-8-Hydroxy-4-(1-hydroxy-2-propanylidene)-10-oxatricyclo[7.2.1.0~1,5~]dodecane-8-carboxylic acid",C/C(=C\1/CCC23C1CCC(C(C2)OC3)(C(=O)O)O)/CO,"InChI=1S/C15H22O5/c1-9(7-16)10-2-4-14-6-12(20-8-14)15(19,13(17)18)5-3-11(10)14/h11-12,16,19H,2-8H2,1H3,(H,17,18)/b10-9+",QYINOGPWFQBOJX-MDZDMXLPSA-N,C15H22O5,282.1467,-,-,Compound_7554,Spectra_7554
7555,638-23-3,CAS_RN: 638-23-3,Carbocysteine,C(C(C(=O)O)N)SCC(=O)O,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)",GBFLZEXEOZUWRN-UHFFFAOYSA-N,C5H9NO4S,179.0252,DTXSID9022738,DTXSID9022738,Compound_7555,Spectra_7555
7556,53043-28-0,CAS_RN: 53043-28-0,Austidiol,CC1=CC2=C(C(=O)[C@]([C@H](C2=CO1)O)(C)O)C=O,"InChI=1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3/t11-,12-/m0/s1",QVMUHZHZYCDMAI-RYUDHWBXSA-N,C12H12O5,236.0685,DTXSID70201087,DTXSID70201087,Compound_7556,Spectra_7556
7557,NULL,CAS_RN: NULL,"(5R,9aS,9bS)-9b-Hydroxy-6,6,9a-trimethyl-1-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-5-yl (2E,4E)-6,7-dihydroxy-2,4-octadienoate",CC(C(/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]3(C1C(CCC3)(C)C)C)O)O)O,"InChI=1S/C23H32O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,16-17,19,24-25,28H,7,10-11,13H2,1-4H3/b8-5+,9-6+/t14?,16?,17-,19?,22+,23+/m1/s1",AVBLSPPEZPLINV-LPUDELNJSA-N,C23H32O7,420.2148,-,-,Compound_7557,Spectra_7557
7558,NULL,CAS_RN: NULL,"Methyl 5-acetoxy-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,8-trioxohexadecahydro-2H-naphtho[1,2-h]isochromene-2-carboxylate",CC(=O)OC1C(C2C(C(=O)CC(C2(C3C1(C4C(=O)OC(C(=O)C4(C(=C)C3)C)(C)C(=O)OC)C)C)O)(C)C)O,"InChI=1S/C28H38O10/c1-12-10-14-26(6)16(31)11-15(30)24(3,4)18(26)17(32)20(37-13(2)29)27(14,7)19-21(33)38-28(8,23(35)36-9)22(34)25(12,19)5/h14,16-20,31-32H,1,10-11H2,2-9H3",BTGVTHAIJREEMO-UHFFFAOYSA-N,C28H38O10,534.2465,-,-,Compound_7558,Spectra_7558
7559,52214-84-3,CAS_RN: 52214-84-3,Ciprofibrate,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl,"InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)",KPSRODZRAIWAKH-UHFFFAOYSA-N,C13H14Cl2O3,288.0320,DTXSID8020331,DTXSID8020331,Compound_7559,Spectra_7559
7560,1004316-88-4,CAS_RN: 1004316-88-4,Cobicistat,CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)CC5=CC=CC=C5,"InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1",ZCIGNRJZKPOIKD-CQXVEOKZSA-N,C40H53N7O5S2,775.3550,DTXSID00143269,DTXSID00143269,Compound_7560,Spectra_7560
7561,NULL,CAS_RN: NULL,N-[1-(4-Methoxy-2-oxo-2H-pyran-6-yl)-2-methylpropyl]acetamide,CC(C)C(C1=CC(=CC(=O)O1)OC)NC(=O)C,"InChI=1S/C12H17NO4/c1-7(2)12(13-8(3)14)10-5-9(16-4)6-11(15)17-10/h5-7,12H,1-4H3,(H,13,14)",WCMUUYZSUQJWRX-UHFFFAOYSA-N,C12H17NO4,239.1158,-,-,Compound_7561,Spectra_7561
7562,NULL,CAS_RN: NULL,"10,12-Dihydroxy-5-methyl-2,3,4,5-tetrahydro-1aH-oxireno[h][3]benzoxacyclododecine-7,13(8H,13aH)-dione",CC1CCCC2C(O2)C(=O)C3=C(C=C(C=C3CC(=O)O1)O)O,"InChI=1S/C16H18O6/c1-8-3-2-4-12-16(22-12)15(20)14-9(6-13(19)21-8)5-10(17)7-11(14)18/h5,7-8,12,16-18H,2-4,6H2,1H3",BVDHPBILFRQGEC-UHFFFAOYSA-N,C16H18O6,306.1103,-,-,Compound_7562,Spectra_7562
7563,1195765-45-7,CAS_RN: 1195765-45-7,Dabrafenib,CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F,"InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)",BFSMGDJOXZAERB-UHFFFAOYSA-N,C23H20F3N5O2S2,519.1011,DTXSID20152499,DTXSID20152499,Compound_7563,Spectra_7563
7564,82-66-6,CAS_RN: 82-66-6,Diphacinone,C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O,"InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H",JYGLAHSAISAEAL-UHFFFAOYSA-N,C23H16O3,340.1099,DTXSID4032378,DTXSID4032378,Compound_7564,Spectra_7564
7565,NULL,CAS_RN: NULL,2-{5-[2-({2-[5-(2-Hydroxypropyl)tetrahydro-2-furanyl]propanoyl}oxy)propyl]tetrahydro-2-furanyl}propanoic acid,CC(CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O)O,"InChI=1S/C20H34O7/c1-11(21)9-15-5-8-18(26-15)14(4)20(24)25-12(2)10-16-6-7-17(27-16)13(3)19(22)23/h11-18,21H,5-10H2,1-4H3,(H,22,23)",VIHRKOVEWCGJQP-UHFFFAOYSA-N,C20H34O7,386.2305,-,-,Compound_7565,Spectra_7565
7566,144397-99-9,CAS_RN: 144397-99-9,"Benzoic acid, 4-((tetrahydro-2-(3-hydroxy-1-butenyl)-5-oxo-3-furanyl)amino)-",CC(/C=C/C1C(CC(=O)O1)NC2=CC=C(C=C2)C(=O)O)O,"InChI=1S/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20)/b7-2+",IZSWILLJDXDGDJ-FARCUNLSSA-N,C15H17NO5,291.1107,-,-,Compound_7566,Spectra_7566
7567,900515-16-4,CAS_RN: 900515-16-4,Dolutegravir,C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O,"InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1",RHWKPHLQXYSBKR-BMIGLBTASA-N,C20H19F2N3O5,419.1293,DTXSID90909356,DTXSID90909356,Compound_7567,Spectra_7567
7568,NULL,CAS_RN: NULL,"2-[2,6-Dihydroxy-4-(methoxycarbonyl)benzoyl]-3-hydroxybenzoic acid",COC(=O)C1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)C(=O)O)O,"InChI=1S/C16H12O8/c1-24-16(23)7-5-10(18)13(11(19)6-7)14(20)12-8(15(21)22)3-2-4-9(12)17/h2-6,17-19H,1H3,(H,21,22)",QPQRGIHXJVTGCW-UHFFFAOYSA-N,C16H12O8,332.0532,-,-,Compound_7568,Spectra_7568
7569,697761-98-1,CAS_RN: 697761-98-1,Elvitegravir,CC(C)[C@@H](CO)N1C=C(C(=O)C2=CC(=C(C=C21)OC)CC3=C(C(=CC=C3)Cl)F)C(=O)O,"InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1",JUZYLCPPVHEVSV-LJQANCHMSA-N,C23H23ClFNO5,447.1249,-,-,Compound_7569,Spectra_7569
7570,NULL,CAS_RN: NULL,(2Z)-2-Octyl-2-pentenedioic acid,CCCCCCCC/C(=C/CC(=O)O)/C(=O)O,"InChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11(13(16)17)9-10-12(14)15/h9H,2-8,10H2,1H3,(H,14,15)(H,16,17)/b11-9-",NIXDINZDFZJZHG-LUAWRHEFSA-N,C13H22O4,242.1518,-,-,Compound_7570,Spectra_7570
7571,NULL,CAS_RN: NULL,"7-Chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one",CC1C(C2=CC(=C(C(=C2C(=O)O1)O)Cl)OC)O,"InChI=1S/C11H11ClO5/c1-4-9(13)5-3-6(16-2)8(12)10(14)7(5)11(15)17-4/h3-4,9,13-14H,1-2H3",UPALKCDWIDYZDP-UHFFFAOYSA-N,C11H11ClO5,258.0295,-,-,Compound_7571,Spectra_7571
7572,NULL,CAS_RN: NULL,"(1Z)-4-Isopropyl-1-(2-methylpropylidene)-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione",CC(C)/C=C\1/C2=NC3=CC=CC=C3C(=O)N2C(C(=O)N1)C(C)C,"InChI=1S/C18H21N3O2/c1-10(2)9-14-16-19-13-8-6-5-7-12(13)18(23)21(16)15(11(3)4)17(22)20-14/h5-11,15H,1-4H3,(H,20,22)/b14-9-",RBFIISQAYNLQQY-ZROIWOOFSA-N,C18H21N3O2,311.1634,-,-,Compound_7572,Spectra_7572
7573,60108-68-1,CAS_RN: 60108-68-1,Etidocaine,CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C,"InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)",VTUSIVBDOCDNHS-UHFFFAOYSA-N,C17H28N2O,276.2202,DTXSID1023027,DTXSID1023027,Compound_7573,Spectra_7573
7574,2825-00-5,CAS_RN: 2825-00-5,"2-Methoxy-3,5-dimethyl-6-(tetrahydro-4-(2-methyl-3-(4-nitrophenyl)-2-propenylidene)-2-furanyl)-4H-pyran-4-one",CC1=C(OC(=C(C1=O)C)OC)C2C/C(=C\C(=C\C3=CC=C(C=C3)[N+](=O)[O-])\C)/CO2,"InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10+",GQKXCBCSVYJUMI-HFRXNJIXSA-N,C22H23NO6,397.1525,-,-,Compound_7574,Spectra_7574
7575,269055-15-4,CAS_RN: 269055-15-4,Etravirine,CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N,"InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)",PYGWGZALEOIKDF-UHFFFAOYSA-N,C20H15BrN6O,434.0491,DTXSID30181412,DTXSID30181412,Compound_7575,Spectra_7575
7576,NULL,CAS_RN: NULL,"7-Chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one",CC1CC2=CC(=C(C(=C2C(=O)O1)O)Cl)OC,"InChI=1S/C11H11ClO4/c1-5-3-6-4-7(15-2)9(12)10(13)8(6)11(14)16-5/h4-5,13H,3H2,1-2H3",FODMMACJFYQIHT-UHFFFAOYSA-N,C11H11ClO4,242.0346,-,-,Compound_7576,Spectra_7576
7577,1526-17-6,CAS_RN: 1526-17-6,3-Hydroxybromazepam,C1=CC=NC(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Br)O,"InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19)",URRUSNGCYBXNLO-UHFFFAOYSA-N,C14H10BrN3O2,330.9956,DTXSID80927160,DTXSID80927160,Compound_7577,Spectra_7577
7578,NULL,CAS_RN: NULL,"4,8-Dihydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one",CC1C(C2=CC(=CC(=C2C(=O)O1)O)OC)O,"InChI=1S/C11H12O5/c1-5-10(13)7-3-6(15-2)4-8(12)9(7)11(14)16-5/h3-5,10,12-13H,1-2H3",MJPSOCVCUXUXLP-UHFFFAOYSA-N,C11H12O5,224.0685,-,-,Compound_7578,Spectra_7578
7579,130049-84-2,CAS_RN: 130049-84-2,Paliperidone,CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,"InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3",PMXMIIMHBWHSKN-UHFFFAOYSA-N,C23H27FN4O3,426.2067,-,-,Compound_7579,Spectra_7579
7580,NULL,CAS_RN: NULL,"3-Methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin",CC1CC2=CC(=CC(=C2C(=O)O1)OC)O,"InChI=1S/C11H12O4/c1-6-3-7-4-8(12)5-9(14-2)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3",WGUHOBJSLARYHD-UHFFFAOYSA-N,C11H12O4,208.0736,-,-,Compound_7580,Spectra_7580
7581,480434-79-5,CAS_RN: 480434-79-5,Lamivudine,C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N,"InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1",JTEGQNOMFQHVDC-NKWVEPMBSA-N,C8H11N3O3S,229.0521,-,-,Compound_7581,Spectra_7581
7582,192725-17-0,CAS_RN: 192725-17-0,Lopinavir,CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O,"InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1",KJHKTHWMRKYKJE-SUGCFTRWSA-N,C37H48N4O5,628.3625,DTXSID8046456,DTXSID8046456,Compound_7582,Spectra_7582
7583,56290-94-9,CAS_RN: 56290-94-9,Medroxalol,CC(CCC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)C(=O)N)O,"InChI=1S/C20H24N2O5/c1-12(2-3-13-4-7-18-19(8-13)27-11-26-18)22-10-17(24)14-5-6-16(23)15(9-14)20(21)25/h4-9,12,17,22-24H,2-3,10-11H2,1H3,(H2,21,25)",MPQWSYJGFLADEW-UHFFFAOYSA-N,C20H24N2O5,372.1685,DTXSID30866550,DTXSID30866550,Compound_7583,Spectra_7583
7584,NULL,CAS_RN: NULL,Fumiquinazoline A,C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@]4([C@H]5N[C@H](C(=O)N5C6=CC=CC=C64)C)O,"InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13-,18+,23-,24-/m0/s1",DQQCCKFZJNINST-VCPZKGNQSA-N,C24H23N5O4,445.1750,-,-,Compound_7584,Spectra_7584
7585,66792-31-2,CAS_RN: 66792-31-2,Misoprostol acid,CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O,"InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21?/m1/s1",CNWGPXZGIIOYDL-MKYGPDKMSA-N,C21H36O5,368.2563,-,-,Compound_7585,Spectra_7585
7586,NULL,CAS_RN: NULL,"5-Chloro-3-[(1E)-3,4-dihydroxy-3,5-dimethyl-1-hepten-1-yl]-7,8-dihydroxy-7-methyl-1,7,8,8a-tetrahydro-6H-isochromen-6-one",CCC(C)C(C(C)(/C=C/C1=CC2=C(C(=O)C(C(C2CO1)O)(C)O)Cl)O)O,"InChI=1S/C19H27ClO6/c1-5-10(2)15(21)18(3,24)7-6-11-8-12-13(9-26-11)16(22)19(4,25)17(23)14(12)20/h6-8,10,13,15-16,21-22,24-25H,5,9H2,1-4H3/b7-6+",CPMFRQHRPWPNMP-VOTSOKGWSA-N,C19H27ClO6,386.1496,-,-,Compound_7586,Spectra_7586
7587,NULL,CAS_RN: NULL,"4-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}butanoic acid",CCC(C)/C=C(\C)/C=C/C1=CC2=C(C(=O)C(C(=O)C2=CN1CCCC(=O)O)(C)OC(=O)C)Cl,"InChI=1S/C25H30ClNO6/c1-6-15(2)12-16(3)9-10-18-13-19-20(14-27(18)11-7-8-21(29)30)23(31)25(5,33-17(4)28)24(32)22(19)26/h9-10,12-15H,6-8,11H2,1-5H3,(H,29,30)/b10-9+,16-12+",SAMXBYLRDCRTCV-HMSDUJDUSA-N,C25H30ClNO6,475.1762,-,-,Compound_7587,Spectra_7587
7588,59122-46-2,CAS_RN: 59122-46-2,Misoprostol,CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O,"InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1",OJLOPKGSLYJEMD-URPKTTJQSA-N,C22H38O5,382.2719,DTXSID7020897,DTXSID7020897,Compound_7588,Spectra_7588
7589,59122-46-2,CAS_RN: 59122-46-2,Misoprostol,CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O,"InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1",OJLOPKGSLYJEMD-URPKTTJQSA-N,C22H38O5,382.2719,DTXSID7020897,DTXSID7020897,Compound_7589,Spectra_7589
7590,NULL,CAS_RN: NULL,2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid,CC(=O)C1=C(C=C(C=C1CC(=O)O)OC)O,"InChI=1S/C11H12O5/c1-6(12)11-7(4-10(14)15)3-8(16-2)5-9(11)13/h3,5,13H,4H2,1-2H3,(H,14,15)",UYUOIPIOTPMHKV-UHFFFAOYSA-N,C11H12O5,224.0685,-,-,Compound_7590,Spectra_7590
7591,NULL,CAS_RN: NULL,"(2E,6E,12E)-18-(2,6-Dioxo-4-piperidinyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-2,6,12-octadecatrienoic acid",CC(/C=C(\C)/C(C(C)C(C(/C=C/CC/C=C/C(=O)O)OC)O)O)C(=O)CCCC1CC(=O)NC(=O)C1,"InChI=1S/C27H41NO8/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)26(34)19(3)27(35)22(36-4)12-7-5-6-8-13-25(32)33/h7-8,12-14,17,19-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,18-14+",YQDJUXPUIRGKNV-MNOLRWOYSA-N,C27H41NO8,507.2832,-,-,Compound_7591,Spectra_7591
7592,54063-51-3,CAS_RN: 54063-51-3,Nadoxolol,C1=CC=C2C(=C1)C=CC=C2OCC(C/C(=N\O)/N)O,"InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16)",UPZVYDSBLFNMLK-UHFFFAOYSA-N,C14H16N2O3,260.1161,DTXSID90968903,DTXSID90968903,Compound_7592,Spectra_7592
7593,NULL,CAS_RN: NULL,"5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxotetrahydro-2-furanyl)-2,3-dihydro-4H-chromen-4-one",CC1(CC(=O)C2=C(O1)C=C(C=C2O)CO)C3CCC(=O)O3,"InChI=1S/C15H16O6/c1-15(12-2-3-13(19)20-12)6-10(18)14-9(17)4-8(7-16)5-11(14)21-15/h4-5,12,16-17H,2-3,6-7H2,1H3",UTMLPTPULBHGMZ-UHFFFAOYSA-N,C15H16O6,292.0947,-,-,Compound_7593,Spectra_7593
7594,144689-24-7,CAS_RN: 144689-24-7,Olmesartan,CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O,"InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)",VTRAEEWXHOVJFV-UHFFFAOYSA-N,C24H26N6O3,446.2066,DTXSID2040571,DTXSID2040571,Compound_7594,Spectra_7594
7595,NULL,CAS_RN: NULL,"(2S)-3-Methyl-2-[(2R,2'R,6'S,7'R,8a'S)-4,6',7'-trihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl]butanoic acid",C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)[C@@H](C(C)C)C(=O)O)O)(C[C@H]([C@H](C2(C)C)O)O)C,"InChI=1S/C28H39NO7/c1-13(2)21(25(34)35)29-12-17-15(24(29)33)9-18(30)16-10-28(36-22(16)17)14(3)7-8-20-26(4,5)23(32)19(31)11-27(20,28)6/h9,13-14,19-21,23,30-32H,7-8,10-12H2,1-6H3,(H,34,35)/t14-,19-,20?,21+,23-,27+,28-/m1/s1",JJWKFIISZGZPHY-PTNCSMPOSA-N,C28H39NO7,501.2727,-,-,Compound_7595,Spectra_7595
7596,85441-61-8,CAS_RN: 85441-61-8,Quinapril,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O,"InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1",JSDRRTOADPPCHY-HSQYWUDLSA-N,C25H30N2O5,438.2155,DTXSID4023547,DTXSID4023547,Compound_7596,Spectra_7596
7597,4643-58-7,CAS_RN: 4643-58-7,verrucarin J,CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCOC(=O)/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)\C,"InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5-,18-13+/t19-,20-,21-,25-,26-,27+/m1/s1",GXCGYHWSYNQVHU-GYDJLPFWSA-N,C27H32O8,484.2097,-,-,Compound_7597,Spectra_7597
7598,NULL,CAS_RN: NULL,4-Oxo-4-[(3-oxo-2-decanyl)amino]butanoic acid,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,"InChI=1S/C14H25NO4/c1-3-4-5-6-7-8-12(16)11(2)15-13(17)9-10-14(18)19/h11H,3-10H2,1-2H3,(H,15,17)(H,18,19)",DGBNCMKQNOJCFB-UHFFFAOYSA-N,C14H25NO4,271.1784,-,-,Compound_7598,Spectra_7598
7599,500287-72-9,CAS_RN: 500287-72-9,Rilpivirine,CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N,"InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+",YIBOMRUWOWDFLG-ONEGZZNKSA-N,C22H18N6,366.1593,DTXSID10198189,DTXSID10198189,Compound_7599,Spectra_7599
7600,NULL,CAS_RN: NULL,4-Amino-2-hydroxy-5-{[1-hydroxy-1-(2-oxobicyclo[4.1.0]hept-3-en-1-yl)-2-propanyl]amino}-5-oxopentanoic acid,CC(C(C12CC1CC=CC2=O)O)NC(=O)C(CC(C(=O)O)O)N,"InChI=1S/C15H22N2O6/c1-7(17-13(21)9(16)5-10(18)14(22)23)12(20)15-6-8(15)3-2-4-11(15)19/h2,4,7-10,12,18,20H,3,5-6,16H2,1H3,(H,17,21)(H,22,23)",SYGQXRLXOOXDRP-UHFFFAOYSA-N,C15H22N2O6,326.1478,-,-,Compound_7600,Spectra_7600
7601,33005-95-7,CAS_RN: 33005-95-7,Tiaprofenic acid,CC(C1=CC=C(S1)C(=O)C2=CC=CC=C2)C(=O)O,"InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)",GUHPRPJDBZHYCJ-UHFFFAOYSA-N,C14H12O3S,260.0507,DTXSID5023665,DTXSID5023665,Compound_7601,Spectra_7601
7602,871700-17-3,CAS_RN: 871700-17-3,Trametinib,CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC(=CC=C4)NC(=O)C)C5CC5,"InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)",LIRYPHYGHXZJBZ-UHFFFAOYSA-N,C26H23FIN5O4,615.0779,DTXSID901007381,DTXSID901007381,Compound_7602,Spectra_7602
7603,NULL,CAS_RN: NULL,"3,5-Dihydroxy-7-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid",CC1=C(C2=C(C(OC2=O)O)C(=C1O)C(=O)O)OC,"InChI=1S/C11H10O7/c1-3-7(12)5(9(13)14)4-6(8(3)17-2)11(16)18-10(4)15/h10,12,15H,1-2H3,(H,13,14)",MUGQOWYFWURKCM-UHFFFAOYSA-N,C11H10O7,254.0427,-,-,Compound_7603,Spectra_7603
7604,918504-65-1,CAS_RN: 918504-65-1,Vemurafenib,CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=NC=C(C=C23)C4=CC=C(C=C4)Cl)F,"InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)",GPXBXXGIAQBQNI-UHFFFAOYSA-N,C23H18ClF2N3O3S,489.0725,DTXSID50238710,DTXSID50238710,Compound_7604,Spectra_7604
7605,NULL,CAS_RN: NULL,Koninginin D,CCCCCC[C@@H]([C@@H]1C[C@H](C2=C(O1)[C@@H](CCC2=O)O)O)O,"InChI=1S/C16H26O5/c1-2-3-4-5-6-10(17)14-9-13(20)15-11(18)7-8-12(19)16(15)21-14/h10,12-14,17,19-20H,2-9H2,1H3/t10-,12+,13+,14-/m0/s1",YSFPWLQJKYZZEG-ASEORRQLSA-N,C16H26O5,298.1780,-,-,Compound_7605,Spectra_7605
7606,125-42-8,CAS_RN: 125-42-8,Vinbarbital,CC/C=C(\C)/C1(C(=O)NC(=O)NC1=O)CC,"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+",RAFOHKSPUDGZPR-VOTSOKGWSA-N,C11H16N2O3,224.1161,DTXSID1023738,DTXSID1023738,Compound_7606,Spectra_7606
7607,NULL,CAS_RN: NULL,"(8aR,12S,12aR)-12-Hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione",CC1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@H](C=CC2=O)O,"InChI=1S/C14H20O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h6-7,9-11,13,16H,2-5,8H2,1H3/t9?,10-,11-,13+/m1/s1",WTQWDNIIFGEBSZ-ROAVRGLVSA-N,C14H20O4,252.1362,-,-,Compound_7607,Spectra_7607
7608,2430-49-1,CAS_RN: 2430-49-1,Vinylbital,CCCC(C)C1(C(=O)NC(=O)NC1=O)C=C,"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)",KGKJZEKQJQQOTD-UHFFFAOYSA-N,C11H16N2O3,224.1161,-,-,Compound_7608,Spectra_7608
7609,73768-66-8,CAS_RN: 73768-66-8,Dihydrocitrinone,C[C@@H]1[C@H](OC(=O)C2=C1C(=C(C(=C2O)C(=O)O)O)C)C,"InChI=1S/C13H14O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,14-15H,1-3H3,(H,16,17)/t4-,6-/m1/s1",VVVMDYGNIVXIIG-INEUFUBQSA-N,C13H14O6,266.0790,DTXSID10215926,DTXSID10215926,Compound_7609,Spectra_7609
7610,14307-84-7,CAS_RN: 14307-84-7,"4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid",C1=CC(=C(C=C1C2=C3C=C(C(=CC3=CC(=C2)C(=O)O)O)O)O)O,"InChI=1S/C17H12O6/c18-13-2-1-8(5-14(13)19)11-4-10(17(22)23)3-9-6-15(20)16(21)7-12(9)11/h1-7,18-21H,(H,22,23)",ZSKDVJYWOHBGNI-UHFFFAOYSA-N,C17H12O6,312.0634,DTXSID40153201,DTXSID40153201,Compound_7610,Spectra_7610
7611,NULL,CAS_RN: NULL,"2-(21-amino-3,20-dihydroxydocosan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol",CC(C(CCCCCCCCCCCCCCCCC(C(C)OC1C(C(C(C(O1)CO)O)O)O)O)O)N,"InChI=1S/C28H57NO8/c1-20(29)22(31)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(32)21(2)36-28-27(35)26(34)25(33)24(19-30)37-28/h20-28,30-35H,3-19,29H2,1-2H3",FZSYYVOKNJZJTF-UHFFFAOYSA-N,C28H57NO8,535.4084,-,-,Compound_7611,Spectra_7611
7612,NULL,CAS_RN: NULL,"7,8-Bis(hydroxymethyl)-1,4a-dimethyl-3,4,4a,5,6,7-hexahydro-2H-benzo[7]annulen-2-one",CC1=C2C=C(C(CCC2(CCC1=O)C)CO)CO,"InChI=1S/C15H22O3/c1-10-13-7-12(9-17)11(8-16)3-5-15(13,2)6-4-14(10)18/h7,11,16-17H,3-6,8-9H2,1-2H3",DPBOXKYWJVXMAW-UHFFFAOYSA-N,C15H22O3,250.1569,-,-,Compound_7612,Spectra_7612
7613,NULL,CAS_RN: NULL,"Methyl 4-(6,8-dihydroxy-3-methyl-1-oxo-1H-isochromen-7-yl)-2,4-dimethoxybutanoate",CC1=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(C(=O)OC)OC)OC)O,"InChI=1S/C17H20O8/c1-8-5-9-6-10(18)14(15(19)13(9)17(21)25-8)11(22-2)7-12(23-3)16(20)24-4/h5-6,11-12,18-19H,7H2,1-4H3",TWSUSRQZTZUYSD-UHFFFAOYSA-N,C17H20O8,352.1158,-,-,Compound_7613,Spectra_7613
7614,NULL,CAS_RN: NULL,"Methyl (3S,3aS,4aR,7aS,9aS,9bS)-3-ethyl-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indene-7-carboxylate",CC[C@H]1C2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O,"InChI=1S/C15H16O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h4-8,10-11,14H,3H2,1-2H3/t7-,8+,10+,11?,14+,15-/m0/s1",LEYGRBGYJYVHJL-ZKQFBGJWSA-N,C15H16O6,292.0947,-,-,Compound_7614,Spectra_7614
7615,NULL,CAS_RN: NULL,"(3R,4S)-4,6,8-Trihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one",C[C@@H]1[C@H](C2=CC(=C(C(=C2C(=O)O1)O)OC)O)O,"InChI=1S/C11H12O6/c1-4-8(13)5-3-6(12)10(16-2)9(14)7(5)11(15)17-4/h3-4,8,12-14H,1-2H3/t4-,8-/m1/s1",ZLLQQKITWRWKTD-SPGJFGJESA-N,C11H12O6,240.0634,-,-,Compound_7615,Spectra_7615
7616,545-16-4,CAS_RN: 545-16-4,Tazettine,CN1CC2(C3(C1CC(C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O,"InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3",YLWAQARRNQVEHD-UHFFFAOYSA-N,C18H21NO5,331.1420,-,-,Compound_7616,Spectra_7616
7617,NULL,CAS_RN: NULL,2-Hydroxy-4-(4-hydroxyphenyl)butanoic acid,C1=CC(=CC=C1CCC(C(=O)O)O)O,"InChI=1S/C10H12O4/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,9,11-12H,3,6H2,(H,13,14)",NDXWYVRAUFPPEJ-UHFFFAOYSA-N,C10H12O4,196.0736,DTXSID80904916,DTXSID80904916,Compound_7617,Spectra_7617
7618,484-12-8,CAS_RN: 484-12-8,Osthole,CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C,"InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3",MBRLOUHOWLUMFF-UHFFFAOYSA-N,C15H16O3,244.1099,DTXSID20197507,DTXSID20197507,Compound_7618,Spectra_7618
7619,NULL,CAS_RN: NULL,"1-(1-Hydroxybutyl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol",CCCC(C1C2=C(CO1)C(C(C(C2O)O)O)O)O,"InChI=1S/C12H20O6/c1-2-3-6(13)12-7-5(4-18-12)8(14)10(16)11(17)9(7)15/h6,8-17H,2-4H2,1H3",TWDKEWYUAIMHMA-UHFFFAOYSA-N,C12H20O6,260.1260,-,-,Compound_7619,Spectra_7619
7620,NULL,CAS_RN: NULL,5-(1-Hydroxyethyl)-3-(2-hydroxypropyl)-2(5H)-furanone,CC(CC1=CC(OC1=O)C(C)O)O,"InChI=1S/C9H14O4/c1-5(10)3-7-4-8(6(2)11)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3",JAAFNWYGLROOGI-UHFFFAOYSA-N,C9H14O4,186.0892,-,-,Compound_7620,Spectra_7620
7621,62458-48-4,CAS_RN: 62458-48-4,"1-(5,8-Dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethan-1-one",CC(=O)C1=CC(=C2C(=C1OC)C=CC(O2)(C)C)OC,"InChI=1S/C15H18O4/c1-9(16)11-8-12(17-4)14-10(13(11)18-5)6-7-15(2,3)19-14/h6-8H,1-5H3",KDHNUTVJWLXEHG-UHFFFAOYSA-N,C15H18O4,262.1205,DTXSID70636032,DTXSID70636032,Compound_7621,Spectra_7621
7622,NULL,CAS_RN: NULL,"{3-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-2-oxiranyl}(1-piperidinyl)methanone",C1CCN(CC1)C(=O)C2C(O2)/C=C/C3=CC4=C(C=C3)OCO4,"InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2/b7-5+",VOXQNTWMJFAWIA-FNORWQNLSA-N,C17H19NO4,301.1314,-,-,Compound_7622,Spectra_7622
7623,NULL,CAS_RN: NULL,"Methyl (7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.0~1,10~.0~3,8~]pentadeca-3,5,7-trien-13-yl)acetate",CC1C23C(=O)C4=C(C=CC=C4O)C(=O)C2(O3)CC(O1)CC(=O)OC,"InChI=1S/C17H16O7/c1-8-17-15(21)13-10(4-3-5-11(13)18)14(20)16(17,24-17)7-9(23-8)6-12(19)22-2/h3-5,8-9,18H,6-7H2,1-2H3",IHXLRPOTFALLKF-UHFFFAOYSA-N,C17H16O7,332.0896,-,-,Compound_7623,Spectra_7623
7624,NULL,CAS_RN: NULL,"3-[2-(2,3-Dihydroxy-5,6,8a-trimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl)ethyl]-5-hydroxy-2(5H)-furanone",CC1CCC2(C(C1(C)CCC3=CC(OC3=O)O)CC(C(C24CO4)O)O)C,"InChI=1S/C20H30O6/c1-11-4-7-19(3)14(9-13(21)16(23)20(19)10-25-20)18(11,2)6-5-12-8-15(22)26-17(12)24/h8,11,13-16,21-23H,4-7,9-10H2,1-3H3",IJOCZMKYIFYFQK-UHFFFAOYSA-N,C20H30O6,366.2042,DTXSID00904892,DTXSID00904892,Compound_7624,Spectra_7624
7625,NULL,CAS_RN: NULL,"Methyl 3,7,8-trihydroxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylate",CC1(CC2=C(CO1)C(=O)C3=C(C(=C(C=C3O2)O)O)C(=O)OC)O,"InChI=1S/C15H14O8/c1-15(20)4-9-6(5-22-15)12(17)10-8(23-9)3-7(16)13(18)11(10)14(19)21-2/h3,16,18,20H,4-5H2,1-2H3",ASPYFUBXNRBCEV-UHFFFAOYSA-N,C15H14O8,322.0689,-,-,Compound_7625,Spectra_7625
7626,NULL,CAS_RN: NULL,N~2~-Acetyl-N-[2-(4-hydroxyphenyl)ethyl]-alpha-glutamine,CC(=O)NC(CCC(=O)O)C(=O)NCCC1=CC=C(C=C1)O,"InChI=1S/C15H20N2O5/c1-10(18)17-13(6-7-14(20)21)15(22)16-9-8-11-2-4-12(19)5-3-11/h2-5,13,19H,6-9H2,1H3,(H,16,22)(H,17,18)(H,20,21)",QKTVHZCBVNESSR-UHFFFAOYSA-N,C15H20N2O5,308.1372,-,-,Compound_7626,Spectra_7626
7627,NULL,CAS_RN: NULL,"2-Hydroxy-4,4,6,6-tetramethyl-2-(2-methyl-1-propen-1-yl)-3,5-dioxocyclohexyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside",CC(=CC1(C(C(C(=O)C(C1=O)(C)C)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C,"InChI=1S/C27H36O13/c1-11(2)9-27(37)23(36)25(3,4)22(35)26(5,6)24(27)40-21-19(33)18(32)17(31)15(39-21)10-38-20(34)12-7-13(28)16(30)14(29)8-12/h7-9,15,17-19,21,24,28-33,37H,10H2,1-6H3/t15-,17-,18+,19-,21+,24?,27?/m1/s1",ZOEFIRUNMVHSJA-XXZDZOCTSA-N,C27H36O13,568.2156,-,-,Compound_7627,Spectra_7627
7628,NULL,CAS_RN: NULL,"1,6-Bis-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranose",C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O)O,"InChI=1S/C24H24O10/c25-16-7-1-14(2-8-16)5-11-19(27)32-13-18-21(29)22(30)23(31)24(33-18)34-20(28)12-6-15-3-9-17(26)10-4-15/h1-12,18,21-26,29-31H,13H2/b11-5+,12-6+/t18-,21-,22+,23-,24+/m1/s1",IAVJHQVGTRSIOM-UVMZMRPTSA-N,C24H24O10,472.1369,-,-,Compound_7628,Spectra_7628
7629,NULL,CAS_RN: NULL,"(6aS)-1,2,11-Trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol",COC1=C(C2=C3[C@H](CC4=C2C(=C(C=C4)O)OC)NCCC3=C1)OC,"InChI=1S/C19H21NO4/c1-22-14-9-11-6-7-20-12-8-10-4-5-13(21)18(23-2)16(10)17(15(11)12)19(14)24-3/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1",MULATNABYLUECQ-LBPRGKRZSA-N,C19H21NO4,327.1471,-,-,Compound_7629,Spectra_7629
7630,104799-51-1,CAS_RN: 104799-51-1,Dethiosecoemestrin,CN1C(=O)C2=CC3=COC=C[C@@H]([C@H]3N2C(=O)C1=O)OC(=O)C4=CC(=C(C=C4)OC)OC5=C(C=CC(=C5)C=O)O,"InChI=1S/C27H20N2O10/c1-28-24(32)17-10-16-13-37-8-7-20(23(16)29(17)26(34)25(28)33)39-27(35)15-4-6-19(36-2)22(11-15)38-21-9-14(12-30)3-5-18(21)31/h3-13,20,23,31H,1-2H3/t20-,23-/m0/s1",APGIPIWYVRPJKL-REWPJTCUSA-N,C27H20N2O10,532.1118,DTXSID50146745,DTXSID50146745,Compound_7630,Spectra_7630
7631,18696-26-9,CAS_RN: 18696-26-9,"2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium",C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",HUJXHFRXWWGYQH-UHFFFAOYSA-O,C16H24NO5,310.1654,DTXSID10171957,DTXSID10171957,Compound_7631,Spectra_7631
7632,19456-83-8,CAS_RN: 19456-83-8,"(2S,2'S,3R)-5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,8'-bichromene-4,4'-dione",C1[C@H](OC2=C(C1=O)C(=CC(=C2[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)C6=CC=C(C=C6)O,"InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-11,22,27,29,31-36H,12H2/t22-,27-,29+/m0/s1",MXEIKUWMKSYEII-DETITRACSA-N,C30H22O10,542.1213,DTXSID20172970,DTXSID20172970,Compound_7632,Spectra_7632
7633,31685-80-0,CAS_RN: 31685-80-0,"Methyl 1,4a-dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylate",CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)OC,"InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3",WTKBZJAWPZXKJU-UHFFFAOYSA-N,C21H30O4,346.2144,-,-,Compound_7633,Spectra_7633
7634,NULL,CAS_RN: NULL,"methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate",CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2C(=O)OC)O)O)O,"InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(21)13-9(16(22)23-2)5-8(17)6-12(13)20/h3-6,17-20H,1-2H3",GIJDACMRFIMBET-UHFFFAOYSA-N,C16H14O7,318.0740,-,-,Compound_7634,Spectra_7634
7635,NULL,CAS_RN: NULL,"5-[(3Z)-5-Hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid",C/C(=C/CO)/CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C,"InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10-",DOYKMKZYLAAOGH-UVTDQMKNSA-N,C20H32O3,320.2351,-,-,Compound_7635,Spectra_7635
7636,NULL,CAS_RN: NULL,"(5aS,9S,9aR)-9b-Hydroxy-6,6,9a-trimethyl-3-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-9-yl N-acetylvalinate",CC(C)C(C(=O)O[C@H]1CCC([C@H]2[C@]1(C3(COC(=O)C3=CC2)O)C)(C)C)NC(=O)C,"InChI=1S/C22H33NO6/c1-12(2)17(23-13(3)24)19(26)29-16-9-10-20(4,5)15-8-7-14-18(25)28-11-22(14,27)21(15,16)6/h7,12,15-17,27H,8-11H2,1-6H3,(H,23,24)/t15-,16-,17?,21+,22?/m0/s1",DFGYGTWTXGTQIC-GGCVLVMGSA-N,C22H33NO6,407.2308,-,-,Compound_7636,Spectra_7636
7637,NULL,CAS_RN: NULL,"1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylic acid",CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)O,"InChI=1S/C20H28O4/c1-13-5-8-16-19(2,10-4-11-20(16,3)18(22)23)15(13)7-6-14-9-12-24-17(14)21/h9,15-16H,1,4-8,10-12H2,2-3H3,(H,22,23)",FHQSDRHZGCMBKG-UHFFFAOYSA-N,C20H28O4,332.1988,-,-,Compound_7637,Spectra_7637
7638,NULL,CAS_RN: NULL,"2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoic acid",CC1=CC(=C(C=C1C2=CC(=CC(=C2C(=O)O)O)OC)O)O,"InChI=1S/C15H14O6/c1-7-3-11(16)12(17)6-9(7)10-4-8(21-2)5-13(18)14(10)15(19)20/h3-6,16-18H,1-2H3,(H,19,20)",ADPBTBPPIIKLEH-UHFFFAOYSA-N,C15H14O6,290.0790,-,-,Compound_7638,Spectra_7638
7639,2738-64-9,CAS_RN: 2738-64-9,Piericidin A,C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O,"InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1",BBLGCDSLCDDALX-LKGBESRRSA-N,C25H37NO4,415.2723,DTXSID80880044,DTXSID80880044,Compound_7639,Spectra_7639
7640,71950-67-9,CAS_RN: 71950-67-9,Thielavin B,CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)OC)C(=O)OC3=C(C(=C(C(=C3C)OC)C(=O)O)C)C)C)C)O)C)O,"InChI=1S/C31H34O10/c1-12-11-20(32)17(6)24(33)21(12)30(36)40-26-16(5)14(3)23(28(39-10)19(26)8)31(37)41-25-15(4)13(2)22(29(34)35)27(38-9)18(25)7/h11,32-33H,1-10H3,(H,34,35)",UULGWGARYDGVBM-UHFFFAOYSA-N,C31H34O10,566.2152,DTXSID70222237,DTXSID70222237,Compound_7640,Spectra_7640
7641,NULL,CAS_RN: NULL,"1,3,6,8-Tetrahydroxy-2-[(1S)-1-methoxyhexyl]-9,10-anthraquinone",CCCCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C=C(C=C3C2=O)O)O)O)OC,"InChI=1S/C21H22O7/c1-3-4-5-6-15(28-2)18-14(24)9-12-17(21(18)27)20(26)16-11(19(12)25)7-10(22)8-13(16)23/h7-9,15,22-24,27H,3-6H2,1-2H3/t15-/m0/s1",RNOYIZPXILLZCR-HNNXBMFYSA-N,C21H22O7,386.1366,-,-,Compound_7641,Spectra_7641
7642,NULL,CAS_RN: NULL,kipukasin H,CC1=CC(=CC(=C1C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=CC(=O)NC3=O)CO)O)OC)O,"InChI=1S/C18H20N2O9/c1-8-5-9(22)6-10(27-2)13(8)17(25)29-15-14(24)11(7-21)28-16(15)20-4-3-12(23)19-18(20)26/h3-6,11,14-16,21-22,24H,7H2,1-2H3,(H,19,23,26)/t11-,14-,15-,16-/m1/s1",RARUJUZFKGDIOM-RAEVTNRLSA-N,C18H20N2O9,408.1169,-,-,Compound_7642,Spectra_7642
7643,NULL,CAS_RN: NULL,"3',5,5',7,7'-Pentahydroxy-2'-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,3',4'-tetrahydro-2'H,4H-3,6'-bichromen-4-one",COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C5C(=C4O)CC(C(O5)C6=CC=C(C=C6)O)O)O,"InChI=1S/C31H26O10/c1-39-18-8-4-15(5-9-18)31-27(29(38)25-20(34)10-17(33)11-24(25)41-31)26-21(35)13-23-19(28(26)37)12-22(36)30(40-23)14-2-6-16(32)7-3-14/h2-11,13,22,27,30-37H,12H2,1H3",BKPFUQLDJWNCIK-UHFFFAOYSA-N,C31H26O10,558.1526,-,-,Compound_7643,Spectra_7643
7644,24919-37-7,CAS_RN: 24919-37-7,"3-Methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione",CC1C(=O)NC2=CC=CC=C2C(=O)N1,"InChI=1S/C10H10N2O2/c1-6-9(13)12-8-5-3-2-4-7(8)10(14)11-6/h2-6H,1H3,(H,11,14)(H,12,13)",LJONQULKOKMKBR-UHFFFAOYSA-N,C10H10N2O2,190.0742,-,-,Compound_7644,Spectra_7644
7645,NULL,CAS_RN: NULL,"3-{3-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4-hydroxyphenyl}-7-hydroxy-4H-chromen-4-one",CC(=CCC/C(=C/CC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)/C)C,"InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3/b17-7+",ZBHUUXLHDOUMKM-REZTVBANSA-N,C25H26O4,390.1831,-,-,Compound_7645,Spectra_7645
7646,NULL,CAS_RN: NULL,5-O-Methylsulochrin,CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2C(=O)OC)OC)OC)O,"InChI=1S/C18H18O7/c1-9-5-12(19)16(13(20)6-9)17(21)15-11(18(22)25-4)7-10(23-2)8-14(15)24-3/h5-8,19-20H,1-4H3",YLCJNMGKCHGJRF-UHFFFAOYSA-N,C18H18O7,346.1053,-,-,Compound_7646,Spectra_7646
7647,NULL,CAS_RN: NULL,Cratoxyarborenone E,CC(=CCC1=C(C=C(C2=C1OC3=C(C(=C(C=C3C2=O)O)OC)CC=C(C)C)O)O)C,"InChI=1S/C24H26O6/c1-12(2)6-8-14-17(25)11-18(26)20-21(28)16-10-19(27)23(29-5)15(9-7-13(3)4)22(16)30-24(14)20/h6-7,10-11,25-27H,8-9H2,1-5H3",CJBZJZGULKATPY-UHFFFAOYSA-N,C24H26O6,410.1729,DTXSID10904227,DTXSID10904227,Compound_7647,Spectra_7647
7648,NULL,CAS_RN: NULL,Bavachinin,CC(=CCC1=C(C=C2C(=C1)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)OC)C,"InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1",VOCGSQHKPZSIKB-FQEVSTJZSA-N,C21H22O4,338.1518,-,-,Compound_7648,Spectra_7648
7649,NULL,CAS_RN: NULL,"4,8-Dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-1(2H)-naphthalenone",COC1=C(C(=C2C(=O)CCC(C2=C1)O)O)CO,"InChI=1S/C12H14O5/c1-17-10-4-6-8(14)2-3-9(15)11(6)12(16)7(10)5-13/h4,8,13-14,16H,2-3,5H2,1H3",NXSUIALRPVXVTA-UHFFFAOYSA-N,C12H14O5,238.0841,-,-,Compound_7649,Spectra_7649
7650,NULL,CAS_RN: NULL,Wampetin,CC1=CC(OC1=O)C/C(=C\COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)/C,"InChI=1S/C21H18O6/c1-12(9-16-10-13(2)21(23)26-16)5-7-25-20-18-15(6-8-24-18)11-14-3-4-17(22)27-19(14)20/h3-6,8,10-11,16H,7,9H2,1-2H3/b12-5-",XVVBVBKVMMNZHB-XGICHPGQSA-N,C21H18O6,366.1103,-,-,Compound_7650,Spectra_7650
7651,NULL,CAS_RN: NULL,"4-(2,7-Dihydroxy-6-methyl-2-heptanyl)-3-hydroxybenzoic acid",CC(CCCC(C)(C1=C(C=C(C=C1)C(=O)O)O)O)CO,"InChI=1S/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)",ISHXRANDGDVGJS-UHFFFAOYSA-N,C15H22O5,282.1467,-,-,Compound_7651,Spectra_7651
7652,NULL,CAS_RN: NULL,"Methyl (2R)-[(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-17-acetoxy-9-(3-furyl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0~2,4~.0~4,13~.0~5,10~]octadec-15-yl](hydroxy)acetate",CC(=O)O[C@@H]1[C@@]2([C@@H]3[C@@]4(O3)[C@H](CC[C@@]5([C@H]4CC(=O)O[C@H]5C6=COC=C6)C)[C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)C)O,"InChI=1S/C29H36O11/c1-13(30)38-23-25(2,3)19(18(32)21(33)36-6)27(5)15-7-9-26(4)16(29(15)24(40-29)28(23,35)22(27)34)11-17(31)39-20(26)14-8-10-37-12-14/h8,10,12,15-16,18-20,23-24,32,35H,7,9,11H2,1-6H3/t15-,16-,18-,19+,20+,23+,24-,26-,27-,28+,29-/m1/s1",QBOFNNDGXMMAOI-LFSJXYTJSA-N,C29H36O11,560.2258,-,-,Compound_7652,Spectra_7652
7653,NULL,CAS_RN: NULL,"7-{2,6-Dimethyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydro-1-naphthalenyl}-3,5-dihydroxyheptanoic acid",CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C,"InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)",QLJODMDSTUBWDW-UHFFFAOYSA-N,C24H38O6,422.2668,DTXSID40868444,DTXSID40868444,Compound_7653,Spectra_7653
7654,NULL,CAS_RN: NULL,"(2R,2'R,4a'S,6'R,8a'S)-4,6'-Dihydroxy-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7,7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6(3H)-one",C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CNC5=O)O)(CC[C@H](C2(C)C)O)C,"InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17+,18-,22+,23-/m1/s1",ZSVLMDBFFSSVAK-RCJATNNHSA-N,C23H31NO4,385.2253,-,-,Compound_7654,Spectra_7654
7655,555-66-8,CAS_RN: 555-66-8,Shogaol,CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC,"InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+",OQWKEEOHDMUXEO-BQYQJAHWSA-N,C17H24O3,276.1725,-,-,Compound_7655,Spectra_7655
7656,2873-36-1,CAS_RN: 2873-36-1,"3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione",CC(C)CC1C(=O)N2CCCC2C(=O)N1,"InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)",SZJNCZMRZAUNQT-UHFFFAOYSA-N,C11H18N2O2,210.1368,DTXSID80951384,DTXSID80951384,Compound_7656,Spectra_7656
7657,545-47-1,CAS_RN: 545-47-1,Lupeol,CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C,"InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1",MQYXUWHLBZFQQO-QGTGJCAVSA-N,C30H50O,426.3862,-,-,Compound_7657,Spectra_7657
7658,NULL,CAS_RN: NULL,"methyl (1S,5S,9S,10R,15R)-15-acetyloxy-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate",CC1=CC2[C@@](CC3C4[C@@]2(CC[C@H](C4(C)C)OC(=O)C)C(=O)O3)([C@@]5([C@]1(C(=C(C5=O)C)O)C)C(=O)OC)C,"InChI=1S/C28H36O8/c1-13-11-17-25(6,28(23(33)34-8)21(31)14(2)20(30)26(13,28)7)12-16-19-24(4,5)18(35-15(3)29)9-10-27(17,19)22(32)36-16/h11,16-19,30H,9-10,12H2,1-8H3/t16?,17?,18-,19?,25-,26-,27+,28+/m1/s1",MYLOBISKHDRNEW-KRRNMHNDSA-N,C28H36O8,500.2410,-,-,Compound_7658,Spectra_7658
7659,2543-94-4,CAS_RN: 2543-94-4,Phellopterin,CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C,"InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3",BMLZFLQMBMYVHG-UHFFFAOYSA-N,C17H16O5,300.0998,DTXSID30180086,DTXSID30180086,Compound_7659,Spectra_7659
7660,NULL,CAS_RN: NULL,"8-hydroxy-2,7,7,11,15-pentamethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione",CC1CC(=O)C2=C(O1)OC3(CCC4(C(C5C(O5)C(=O)C4(C3C2)C)(C)C)O)C,"InChI=1S/C21H28O6/c1-10-8-12(22)11-9-13-19(4,27-17(11)25-10)6-7-21(24)18(2,3)16-14(26-16)15(23)20(13,21)5/h10,13-14,16,24H,6-9H2,1-5H3",UHRCUSBDMVNETF-UHFFFAOYSA-N,C21H28O6,376.1886,-,-,Compound_7660,Spectra_7660
7661,NULL,CAS_RN: NULL,"1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)-3-heptanyl acetate",CC(=O)OC(CCCCC1=CC(=C(C=C1)O)O)CCC2=CC(=C(C(=C2)OC)O)O,"InChI=1S/C22H28O7/c1-14(23)29-17(6-4-3-5-15-8-10-18(24)19(25)11-15)9-7-16-12-20(26)22(27)21(13-16)28-2/h8,10-13,17,24-27H,3-7,9H2,1-2H3",ISMTYWQWKQRTNM-UHFFFAOYSA-N,C22H28O7,404.1835,-,-,Compound_7661,Spectra_7661
7662,NULL,CAS_RN: NULL,N-Methylhernagine,CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)OC)OC)OC,"InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(23-2)20(25-4)18-16(12)13(21)9-11-5-6-14(22)19(24-3)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3",KJAVJETZYFENNG-UHFFFAOYSA-N,C20H23NO4,341.1627,-,-,Compound_7662,Spectra_7662
7663,631-69-6,CAS_RN: 631-69-6,3-Hydroxyurs-12-en-23-oic acid,CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C,"InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)",NBGQZFQREPIKMG-UHFFFAOYSA-N,C30H48O3,456.3603,-,-,Compound_7663,Spectra_7663
7664,NULL,CAS_RN: NULL,beta-Boswellic acid acetate,CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C,"InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)",YJBVHJIKNLBFDX-UHFFFAOYSA-N,C32H50O4,498.3709,-,-,Compound_7664,Spectra_7664
7665,NULL,CAS_RN: NULL,"4-(4-chlorophenyl)-2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-thiazole",COC1=CC=C(C=C1)C2=NN(C=C2C=CC3=NC(=CS3)C4=CC=C(C=C4)Cl)C5=CC=CC=C5,"InChI=1S/C27H20ClN3OS/c1-32-24-14-9-20(10-15-24)27-21(17-31(30-27)23-5-3-2-4-6-23)11-16-26-29-25(18-33-26)19-7-12-22(28)13-8-19/h2-18H,1H3",SQANGJLKYKZYRS-UHFFFAOYSA-N,C27H20ClN3OS,469.1016,-,-,Compound_7665,Spectra_7665
7666,NULL,CAS_RN: NULL,2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid,CC(=CCC1=C(C=C(C(=C1O)C(=O)O)/C=C/C2=CC=CC=C2)OC)C,"InChI=1S/C21H22O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-11,13,22H,12H2,1-3H3,(H,23,24)/b11-10+",XPDYDSQPCFQSLH-ZHACJKMWSA-N,C21H22O4,338.1518,-,-,Compound_7666,Spectra_7666
7667,64125-60-6,CAS_RN: 64125-60-6,Longistylin C,CC(=CCC1=C(C=C(C=C1/C=C/C2=CC=CC=C2)O)OC)C,"InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+",NFAWEPOBHKEHPO-ZHACJKMWSA-N,C20H22O2,294.1620,-,-,Compound_7667,Spectra_7667
7668,70110-59-7,CAS_RN: 70110-59-7,"5-henicosylbenzene-1,3-diol",CCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O,"InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3",BLHLKJLSYHEOGY-UHFFFAOYSA-N,C27H48O2,404.3654,DTXSID50220397,DTXSID50220397,Compound_7668,Spectra_7668
7669,NULL,CAS_RN: NULL,"3-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione",CC(C1C(=O)N2CCCC2C(=O)N1)O,"InChI=1S/C9H14N2O3/c1-5(12)7-9(14)11-4-2-3-6(11)8(13)10-7/h5-7,12H,2-4H2,1H3,(H,10,13)",UBLWFFBGMBRBMC-UHFFFAOYSA-N,C9H14N2O3,198.1004,-,-,Compound_7669,Spectra_7669
7670,NULL,CAS_RN: NULL,"3,7-dihydroxy-14-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-5-one",OC1=C(C(C(C(O)=C2C(OC3(C)CCCC2O3)=C4OC)=C4O5)=O)C5=CC=C1,"InChI=1S/C20H18O7/c1-20-8-4-7-11(26-20)13-16(23)14-15(22)12-9(21)5-3-6-10(12)25-17(14)19(24-2)18(13)27-20/h3,5-6,11,21,23H,4,7-8H2,1-2H3",WHXAHEFPHFIHPO-UHFFFAOYSA-N,C20H18O7,370.1053,-,-,Compound_7670,Spectra_7670
7671,NULL,CAS_RN: NULL,"2,4,6-Trideoxy-6-{[(4E)-3-hydroxy-2,4-dimethyl-4-heptenoyl]amino}-2,4-dimethylhex-5-ulosonic acid",CC/C=C(\C)/C(C(C)C(=O)NCC(=O)C(C)C(C(C)C(=O)O)O)O,"InChI=1S/C17H29NO6/c1-6-7-9(2)14(20)11(4)16(22)18-8-13(19)10(3)15(21)12(5)17(23)24/h7,10-12,14-15,20-21H,6,8H2,1-5H3,(H,18,22)(H,23,24)/b9-7+",JNKVBUQSDAHKDQ-VQHVLOKHSA-N,C17H29NO6,343.1995,-,-,Compound_7671,Spectra_7671
7672,NULL,CAS_RN: NULL,4-O-Methylpinosylvic acid,COC1=CC(=C(C(=C1)/C=C/C2=CC=CC=C2)C(=O)O)O,"InChI=1S/C16H14O4/c1-20-13-9-12(15(16(18)19)14(17)10-13)8-7-11-5-3-2-4-6-11/h2-10,17H,1H3,(H,18,19)/b8-7+",PICDNGANOHNCPT-BQYQJAHWSA-N,C16H14O4,270.0892,-,-,Compound_7672,Spectra_7672
7673,NULL,CAS_RN: NULL,"6-Hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-7-yl 2-hydroxy-4-methoxy-6-methylbenzoate",CCCC1=CC2=C(CO1)C(=O)C(C(C2)O)(C)OC(=O)C3=C(C=C(C=C3C)OC)O,"InChI=1S/C22H26O7/c1-5-6-14-8-13-9-18(24)22(3,20(25)16(13)11-28-14)29-21(26)19-12(2)7-15(27-4)10-17(19)23/h7-8,10,18,23-24H,5-6,9,11H2,1-4H3",MXJRGHQPKCPBAN-UHFFFAOYSA-N,C22H26O7,402.1679,-,-,Compound_7673,Spectra_7673
7674,NULL,CAS_RN: NULL,"(2E,6E,9E)-11-Hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methyl-3-penten-1-yl)-8-oxo-2,6,9-cycloundecatrien-1-yl 3-methyl-2-butenoate",CC(=CCCC\1(C/C=C(/C(=O)/C=C/C(C(/C=C1)OC(=O)C=C(C)C)(C)O)\CO)C)C,"InChI=1S/C25H36O5/c1-18(2)8-7-12-24(5)13-9-20(17-26)21(27)10-15-25(6,29)22(11-14-24)30-23(28)16-19(3)4/h8-11,14-16,22,26,29H,7,12-13,17H2,1-6H3/b14-11+,15-10+,20-9+",GYXPHGPELZUVGI-PYCFGKALSA-N,C25H36O5,416.2563,-,-,Compound_7674,Spectra_7674
7675,NULL,CAS_RN: NULL,3-Bromo-3-(2-chloroethyl)-5-nitroindolin-2-one,C1=CC2=C(C=C1[N+](=O)[O-])C(C(=O)N2)(CCCl)Br,"InChI=1S/C10H8BrClN2O3/c11-10(3-4-12)7-5-6(14(16)17)1-2-8(7)13-9(10)15/h1-2,5H,3-4H2,(H,13,15)",LECZMHZNXPXNCF-UHFFFAOYSA-N,C10H8BrClN2O3,317.9407,-,-,Compound_7675,Spectra_7675
7676,NULL,CAS_RN: NULL,"3-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]pentanedioic acid",CC1(C2CCC1(C(C2)OC(=O)C(CC(=O)O)(CC(=O)O)O)C)C,"InChI=1S/C16H24O7/c1-14(2)9-4-5-15(14,3)10(6-9)23-13(21)16(22,7-11(17)18)8-12(19)20/h9-10,22H,4-8H2,1-3H3,(H,17,18)(H,19,20)",OAWJOZQLMVETKE-UHFFFAOYSA-N,C16H24O7,328.1522,-,-,Compound_7676,Spectra_7676
7677,NULL,CAS_RN: NULL,"3,5-Dichloro-2-[2,4-dihydroxy-6-(methoxycarbonyl)phenoxy]-6-methoxy-4-methylbenzoic acid",CC1=C(C(=C(C(=C1Cl)OC)C(=O)O)OC2=C(C=C(C=C2C(=O)OC)O)O)Cl,"InChI=1S/C17H14Cl2O8/c1-6-11(18)14(25-2)10(16(22)23)15(12(6)19)27-13-8(17(24)26-3)4-7(20)5-9(13)21/h4-5,20-21H,1-3H3,(H,22,23)",IJSJXKCVRHBPSG-UHFFFAOYSA-N,C17H14Cl2O8,416.0066,-,-,Compound_7677,Spectra_7677
7678,NULL,CAS_RN: NULL,3-({1-[(2-Carbamoylphenyl)amino]-1-oxo-2-propanyl}amino)-3-oxopropanoic acid,CC(C(=O)NC1=CC=CC=C1C(=O)N)NC(=O)CC(=O)O,"InChI=1S/C13H15N3O5/c1-7(15-10(17)6-11(18)19)13(21)16-9-5-3-2-4-8(9)12(14)20/h2-5,7H,6H2,1H3,(H2,14,20)(H,15,17)(H,16,21)(H,18,19)",GQSKRVQYDWZFKS-UHFFFAOYSA-N,C13H15N3O5,293.1012,-,-,Compound_7678,Spectra_7678
7679,205114-65-4,CAS_RN: 205114-65-4,Cimicifugic acid A,COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O,"InChI=1S/C21H20O11/c1-31-16-9-11(2-6-14(16)23)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-3-5-13(22)15(24)8-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1",LIJMMUDJSMCVDJ-ZHBFVYIWSA-N,C21H20O11,448.1006,-,-,Compound_7679,Spectra_7679
7680,4443-09-8,CAS_RN: 4443-09-8,Norwogonin,C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O,"InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H",ZFKKRRMUPBBYRS-UHFFFAOYSA-N,C15H10O5,270.0528,DTXSID20196171,DTXSID20196171,Compound_7680,Spectra_7680
7681,NULL,CAS_RN: NULL,"[5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8a-hydroxy-1-methoxy-7-methyl-6,8-dioxo-1H-isochromen-7-yl] acetate",CCC(C)/C=C(\C)/C=C/C1=CC2=C(C(=O)C(C(=O)C2(C(O1)OC)O)(C)OC(=O)C)Cl,"InChI=1S/C22H27ClO7/c1-7-12(2)10-13(3)8-9-15-11-16-17(23)18(25)21(5,30-14(4)24)19(26)22(16,27)20(28-6)29-15/h8-12,20,27H,7H2,1-6H3/b9-8+,13-10+",QBTPSJBCRQLPLW-PEGOPYGQSA-N,C22H27ClO7,438.1445,-,-,Compound_7681,Spectra_7681
7682,20716-98-7,CAS_RN: 20716-98-7,Norlichexanthone,CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O,"InChI=1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3",AQZHBCDRWFMXIN-UHFFFAOYSA-N,C14H10O5,258.0528,DTXSID20174777,DTXSID20174777,Compound_7682,Spectra_7682
7683,NULL,CAS_RN: NULL,"5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7,8a-dihydroxy-1-methoxy-7-methyl-1H-isochromene-6,8-dione",CCC(C)/C=C(\C)/C=C/C1=CC2=C(C(=O)C(C(=O)C2(C(O1)OC)O)(C)O)Cl,"InChI=1S/C20H25ClO6/c1-6-11(2)9-12(3)7-8-13-10-14-15(21)16(22)19(4,24)17(23)20(14,25)18(26-5)27-13/h7-11,18,24-25H,6H2,1-5H3/b8-7+,12-9+",GOQQRZOTZSUDEC-ANKZSMJWSA-N,C20H25ClO6,396.1340,-,-,Compound_7683,Spectra_7683
7684,NULL,CAS_RN: NULL,"(1alpha,2alpha,3beta,5xi,9xi,18xi)-1,2,3,19-Tetrahydroxyurs-12-en-28-oic acid",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4([C@H]([C@H]([C@@H](C5(C)C)O)O)O)C)C)C2[C@]1(C)O)C)C(=O)O,"InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18?,19?,20+,21?,22+,23+,26-,27-,28+,29-,30+/m1/s1",VULLSLYDWNGNKZ-WSUAMRMCSA-N,C30H48O6,504.3451,-,-,Compound_7684,Spectra_7684
7685,3705-26-8,CAS_RN: 3705-26-8,Cyclo(D-phenylalanyl-L-prolyl),C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=CC=C3,"InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)",QZBUWPVZSXDWSB-UHFFFAOYSA-N,C14H16N2O2,244.1212,DTXSID30933019,DTXSID30933019,Compound_7685,Spectra_7685
7686,NULL,CAS_RN: NULL,"(1R,2S,5aR,5bR,7aS,10R,12bR)-2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4([C@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O,"InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18?,19?,20?,21?,22+,23-,27+,28+,29-,30-/m0/s1",WLCHQSHZHFLMJH-GAVPBTRYSA-N,C30H46O5,486.3345,-,-,Compound_7686,Spectra_7686
7687,NULL,CAS_RN: NULL,"2,3,4,9,10-Pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol",COC1=C(C(=C2C(=C1)C3C(CO2)C4=CC(=C(C(=C4O3)OC)OC)O)OC)OC,"InChI=1S/C20H22O8/c1-22-13-7-10-14-11(8-27-15(10)19(25-4)18(13)24-3)9-6-12(21)17(23-2)20(26-5)16(9)28-14/h6-7,11,14,21H,8H2,1-5H3",YBVIOLRRXMAGAE-UHFFFAOYSA-N,C20H22O8,390.1315,DTXSID10904909,DTXSID10904909,Compound_7687,Spectra_7687
7688,NULL,CAS_RN: NULL,"6-(3-Furyl)-13-hydroxy-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.0~1,15~.0~2,12~.0~5,11~.0~9,11~]henicos-19-ene-8,14,21-trione",CC1(C23C(=O)C=CC2(CO1)C4CCC5(C(OC(=O)C6C5(C4(C(C3=O)O)C)O6)C7=COC=C7)C)C,"InChI=1S/C26H28O8/c1-21(2)25-15(27)6-9-24(25,12-32-21)14-5-8-22(3)18(13-7-10-31-11-13)33-20(30)19-26(22,34-19)23(14,4)16(28)17(25)29/h6-7,9-11,14,16,18-19,28H,5,8,12H2,1-4H3",IUXAGRKMQRVAMG-UHFFFAOYSA-N,C26H28O8,468.1784,-,-,Compound_7688,Spectra_7688
7689,32089-78-4,CAS_RN: 32089-78-4,Nocardamine,C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O,"InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)",NHKCCADZVLTPPO-UHFFFAOYSA-N,C27H48N6O9,600.3483,DTXSID00181161,DTXSID00181161,Compound_7689,Spectra_7689
7690,NULL,CAS_RN: NULL,"(1S,5S,6S,9S,11R,12S,13S,14R,15R)-6-(3-Furyl)-14-hydroxy-5,12,16,16-tetramethyl-8,21-dioxo-7,10,17-trioxahexacyclo[13.3.3.0~1,15~.0~2,12~.0~5,11~.0~9,11~]henicos-19-en-13-yl 3-methylbutanoate",CC(C)CC(=O)O[C@@H]1[C@@H]([C@]23C(=O)C=C[C@]2(COC3(C)C)C4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C)O,"InChI=1S/C31H38O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,21-24,34H,7,10,13,15H2,1-6H3/t18?,21-,22-,23+,24+,27-,28-,29-,30-,31+/m0/s1",UXWZSYLQGDNSBZ-IDYLVBANSA-N,C31H38O9,554.2516,-,-,Compound_7690,Spectra_7690
7691,NULL,CAS_RN: NULL,"(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid",C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O,"InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)8-33-21(15(12)23)35-22-18(27)17(26)16(25)14(34-22)9-32-20(30)10-2-4-11(24)5-3-10/h2-5,8,12,14-18,21-22,24-27,31H,6-7,9H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1",IUXOFSAPFXGQID-KLZCBZFCSA-N,C23H28O12,496.1581,-,-,Compound_7691,Spectra_7691
7692,5686-84-0,CAS_RN: 5686-84-0,"5H-Furo(3',2':4,5)furo(3,2-b)xanthen-5-one, 3a,12a-dihydro-7-chloro-4,6-dimethoxy-, (3aS,12aR)-",COC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC5C4C=CO5)OC)Cl,"InChI=1S/C19H13ClO6/c1-22-17-9(20)3-4-10-14(17)16(21)15-12(25-10)7-11-13(18(15)23-2)8-5-6-24-19(8)26-11/h3-8,19H,1-2H3",POXKBPUNCDMQMW-UHFFFAOYSA-N,C19H13ClO6,372.0401,DTXSID40970591,DTXSID40970591,Compound_7692,Spectra_7692
7693,NULL,CAS_RN: NULL,2'-O-Acetyl-3'-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)uridine,CC1=CC(=CC(=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2OC(=O)C)N3C=CC(=O)NC3=O)CO)OC)O,"InChI=1S/C20H22N2O10/c1-9-6-11(25)7-12(29-3)15(9)19(27)32-16-13(8-23)31-18(17(16)30-10(2)24)22-5-4-14(26)21-20(22)28/h4-7,13,16-18,23,25H,8H2,1-3H3,(H,21,26,28)/t13-,16-,17-,18-/m1/s1",ULPUBSPPYRXUOZ-BNEJOLLZSA-N,C20H22N2O10,450.1274,-,-,Compound_7693,Spectra_7693
7694,NULL,CAS_RN: NULL,"(2E,4aR,6R,7S,8E,10R)-10-Acetoxy-4a-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1a,4,4a,5,6,7,7a,10,11,11a-decahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl benzoate",C[C@@H]1C[C@]2(C([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](CC4C(C4(C)C)/C=C(/C2=O)\C)OC(=O)C)\C)O,"InChI=1S/C29H36O6/c1-16-12-23-25(35-27(32)20-10-8-7-9-11-20)18(3)15-29(23,33)26(31)17(2)13-21-22(28(21,5)6)14-24(16)34-19(4)30/h7-13,18,21-25,33H,14-15H2,1-6H3/b16-12+,17-13+/t18-,21?,22?,23?,24-,25+,29-/m1/s1",WTURHHSEHGCTBS-OMKDOCLMSA-N,C29H36O6,480.2512,-,-,Compound_7694,Spectra_7694
7695,NULL,CAS_RN: NULL,"4-Hydroxy-2',6-dimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione",CC1CC(=O)C=C(C12C(=O)C3=C(C=C(C=C3O2)OC)O)OC,"InChI=1S/C16H16O6/c1-8-4-9(17)5-13(21-3)16(8)15(19)14-11(18)6-10(20-2)7-12(14)22-16/h5-8,18H,4H2,1-3H3",RFVMVHYMAGKNDK-UHFFFAOYSA-N,C16H16O6,304.0947,-,-,Compound_7695,Spectra_7695
7696,52452-60-5,CAS_RN: 52452-60-5,Terphenyllin,COC1=C(C(=C(C(=C1)C2=CC=C(C=C2)O)OC)O)C3=CC=C(C=C3)O,"InChI=1S/C20H18O5/c1-24-17-11-16(12-3-7-14(21)8-4-12)20(25-2)19(23)18(17)13-5-9-15(22)10-6-13/h3-11,21-23H,1-2H3",YNEMPXKRLPZFAX-UHFFFAOYSA-N,C20H18O5,338.1154,DTXSID50200452,DTXSID50200452,Compound_7696,Spectra_7696
7697,22581-06-2,CAS_RN: 22581-06-2,Ilicicolin A,CC1=C(C(=C(C(=C1Cl)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C=O,"InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+",MHWOMRMBQGSTFS-JTCWOHKRSA-N,C23H31ClO3,390.1962,-,-,Compound_7697,Spectra_7697
7698,NULL,CAS_RN: NULL,"(3S,6R,6aS,7S)-6,6a,7,8-Tetrahydroxy-3-methyl-2,3,4,5,6,6a,7,12a-octahydro-1,12-tetraphenedione",C[C@H]1CC2=C(C3C(=O)C4=C([C@@H]([C@]3([C@@H](C2)O)O)O)C(=CC=C4)O)C(=O)C1,"InChI=1S/C19H20O6/c1-8-5-9-7-13(22)19(25)16(14(9)12(21)6-8)17(23)10-3-2-4-11(20)15(10)18(19)24/h2-4,8,13,16,18,20,22,24-25H,5-7H2,1H3/t8-,13+,16?,18-,19+/m0/s1",PKPHZFVECLENRP-QDWLCUAPSA-N,C19H20O6,344.1260,-,-,Compound_7698,Spectra_7698
7699,2061-64-5,CAS_RN: 2061-64-5,"(3beta,5alpha,8alpha,22E)-5,8-Epidioxyergosta-6,22-dien-3-ol",C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CCC3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C,"InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23?,24?,25+,26+,27+,28-/m0/s1",VXOZCESVZIRHCJ-PHICIKCOSA-N,C28H44O3,428.3290,-,-,Compound_7699,Spectra_7699
7700,NULL,CAS_RN: NULL,Sclerotioramine,CCC(C)/C=C(\C)/C=C/C1=CC2=C(C(=O)C(C(=O)C2=CN1)(C)OC(=O)C)Cl,"InChI=1S/C21H24ClNO4/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-23-15)19(25)21(5,27-14(4)24)20(26)18(16)22/h7-12,23H,6H2,1-5H3/b8-7+,13-9+",DOUKEKLEUAGITQ-NJHPPEEMSA-N,C21H24ClNO4,389.1394,-,-,Compound_7700,Spectra_7700
7701,NULL,CAS_RN: NULL,"3-[7-Hydroxy-8-(2-hydroxy-2-propanyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,5a,6,7,8,9,9a,10-octahydro-1H-furo[3,4-b]xanthen-9-yl]propanoic acid",CC1=C2C(=C(C3=C1COC3=O)OC)CC4C(O2)(CC(C(C4(C)CCC(=O)O)C(C)(C)O)O)C,"InChI=1S/C25H34O8/c1-12-14-11-32-22(29)18(14)20(31-6)13-9-16-24(4,8-7-17(27)28)21(23(2,3)30)15(26)10-25(16,5)33-19(12)13/h15-16,21,26,30H,7-11H2,1-6H3,(H,27,28)",NNOMPFCNQCRAIO-UHFFFAOYSA-N,C25H34O8,462.2254,-,-,Compound_7701,Spectra_7701
7702,NULL,CAS_RN: NULL,"5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl acetate",CCC(C)/C=C(\C)/C=C/C1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)OC(=O)C)Cl,"InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+",SWJLTKXURNHVHE-NJHPPEEMSA-N,C21H23ClO5,390.1234,-,-,Compound_7702,Spectra_7702
7703,NULL,CAS_RN: NULL,"1,1,5a,7a,9,11b-Hexamethyl-7-methylene-3,8,11-trioxo-3,5a,5b,6,7,7a,8,9,11,11a,11b,12,13,13a-tetradecahydro-1H-isochromeno[7,8-g][2]benzoxepin-12-yl acetate",CC1C(=O)C2(C(C(=O)O1)C3(C(CC4C(OC(=O)C=CC4(C3CC2=C)C)(C)C)OC(=O)C)C)C,"InChI=1S/C26H34O7/c1-13-11-17-24(6)10-9-19(28)33-23(4,5)16(24)12-18(32-15(3)27)26(17,8)20-22(30)31-14(2)21(29)25(13,20)7/h9-10,14,16-18,20H,1,11-12H2,2-8H3",JFYYCQXZVIOBKU-UHFFFAOYSA-N,C26H34O7,458.2305,-,-,Compound_7703,Spectra_7703
7704,NULL,CAS_RN: NULL,"6',7',10,11-Tetramethoxy-1',2'-didehydroemetan",CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=NCCC5=CC(=C(C=C54)OC)OC)OC)OC,"InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3",FBRKYRSUSJWLHH-UHFFFAOYSA-N,C29H38N2O4,478.2832,-,-,Compound_7704,Spectra_7704
7705,53014-38-3,CAS_RN: 53014-38-3,"(6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione",CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]3([C@@H](C2=CO1)[C@@H](C(=O)O3)C(=O)C)C,"InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20-,21-,23-/m0/s1",GAIVGINVGXHEIA-ZAAJWPAISA-N,C23H26O5,382.1780,-,-,Compound_7705,Spectra_7705
7706,53014-38-3,CAS_RN: 53014-38-3,"(6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione",CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]3([C@@H](C2=CO1)[C@@H](C(=O)O3)C(=O)C)C,"InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20-,21-,23-/m0/s1",GAIVGINVGXHEIA-ZAAJWPAISA-N,C23H26O5,382.1780,-,-,Compound_7706,Spectra_7706
7707,NULL,CAS_RN: NULL,"17,18-Dichloro-13-ethyl-3-(1-hydroxyethyl)-6-(hydroxymethyl)-9-phenyldodecahydropyrrolo[1,2-d][1,4,7,10,13]pentaazacyclohexadecine-1,4,7,11,14(8H)-pentone",CCC1C(=O)N2CC(C(C2C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)N1)C3=CC=CC=C3)CO)C(C)O)Cl)Cl,"InChI=1S/C25H33Cl2N5O7/c1-3-15-25(39)32-10-14(26)19(27)21(32)24(38)31-20(12(2)34)23(37)30-17(11-33)22(36)29-16(9-18(35)28-15)13-7-5-4-6-8-13/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)",DQILVZOWLYBPKT-UHFFFAOYSA-N,C25H33Cl2N5O7,585.1757,-,-,Compound_7707,Spectra_7707
7708,NULL,CAS_RN: NULL,"(2R,3E)-5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-3-penten-2-yl acetate",C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)C[C@H](/C(=C/CC2=C(C(=C(C(=C2O)Cl)C)C=O)O)/C)OC(=O)C)C,"InChI=1S/C25H33ClO6/c1-13(7-9-18-23(30)19(12-27)15(3)22(26)24(18)31)21(32-17(5)28)11-25(6)14(2)8-10-20(29)16(25)4/h7,12,14,16,21,30-31H,8-11H2,1-6H3/b13-7+/t14-,16+,21-,25+/m1/s1",JIHNIFVHUVCKQA-UNLBHNSFSA-N,C25H33ClO6,464.1966,-,-,Compound_7708,Spectra_7708
7709,29752-43-0,CAS_RN: 29752-43-0,Altenuene,C[C@]12C[C@@H]([C@H](C=C1C3=CC(=CC(=C3C(=O)O2)O)OC)O)O,"InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1",MMHTXEATDNFMMY-WBIUFABUSA-N,C15H16O6,292.0947,DTXSID60891799,DTXSID60891799,Compound_7709,Spectra_7709
7710,NULL,CAS_RN: NULL,alpha-D-Glucopyranosyl 3-O-(2-methylbutanoyl)-alpha-D-glucopyranoside,CCC(C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O,"InChI=1S/C17H30O12/c1-3-6(2)15(25)28-14-10(21)8(5-19)27-17(13(14)24)29-16-12(23)11(22)9(20)7(4-18)26-16/h6-14,16-24H,3-5H2,1-2H3/t6?,7-,8-,9-,10-,11+,12-,13-,14+,16-,17-/m1/s1",SFAOCCXTEHOWEV-AGJOLMTFSA-N,C17H30O12,426.1737,-,-,Compound_7710,Spectra_7710
7711,NULL,CAS_RN: NULL,"1,9,9b-Trihydroxy-6,6,9a-trimethyl-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-5-yl hexanoate",CCCCCC(=O)OC1C=C2COC(C2(C3(C1C(CCC3O)(C)C)C)O)O,"InChI=1S/C21H34O6/c1-5-6-7-8-16(23)27-14-11-13-12-26-18(24)21(13,25)20(4)15(22)9-10-19(2,3)17(14)20/h11,14-15,17-18,22,24-25H,5-10,12H2,1-4H3",GFMGOVRWOOAPMN-UHFFFAOYSA-N,C21H34O6,382.2355,-,-,Compound_7711,Spectra_7711
7712,NULL,CAS_RN: NULL,"1,11,21-Trihydroxy-1,6,11,16,21,26-hexaazacyclohentriacontane-2,5,12,15,22,25-hexone",C1CCNC(=O)CCC(=O)N(CCCCNC(=O)CCC(=O)N(CCCCNC(=O)CCC(=O)N(CC1)O)O)O,"InChI=1S/C25H44N6O9/c32-20-8-12-24(36)30(39)18-6-4-16-28-22(34)10-13-25(37)31(40)19-7-3-15-27-21(33)9-11-23(35)29(38)17-5-1-2-14-26-20/h38-40H,1-19H2,(H,26,32)(H,27,33)(H,28,34)",YEUGMACLLZSLDG-UHFFFAOYSA-N,C25H44N6O9,572.3170,-,-,Compound_7712,Spectra_7712
7713,NULL,CAS_RN: NULL,"5-[2-(4-Allyl-2-methoxyphenoxy)propyl]-1,2,3-trimethoxybenzene",CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2)CC=C)OC,"InChI=1S/C22H28O5/c1-7-8-16-9-10-18(19(12-16)23-3)27-15(2)11-17-13-20(24-4)22(26-6)21(14-17)25-5/h7,9-10,12-15H,1,8,11H2,2-6H3",KKYNVNUZEODDKF-UHFFFAOYSA-N,C22H28O5,372.1937,-,-,Compound_7713,Spectra_7713
7714,NULL,CAS_RN: NULL,"6-[(3E,5E,7S)-5,7-Dimethyl-2-oxo-3,5-nonadien-1-yl]-2,4-dihydroxy-3-methylbenzaldehyde",CC[C@H](C)/C=C(\C)/C=C/C(=O)CC1=CC(=C(C(=C1C=O)O)C)O,"InChI=1S/C19H24O4/c1-5-12(2)8-13(3)6-7-16(21)9-15-10-18(22)14(4)19(23)17(15)11-20/h6-8,10-12,22-23H,5,9H2,1-4H3/b7-6+,13-8+/t12-/m0/s1",SRUILBLGVMJFPG-YDROHTJRSA-N,C19H24O4,316.1675,-,-,Compound_7714,Spectra_7714
7715,NULL,CAS_RN: NULL,"Methyl 4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-propanyl]oxy}-3-methoxybenzoate",COc1cc(ccc1O)C(C(CO)Oc2ccc(cc2OC)C(=O)OC)O,"InChI=1S/C19H22O8/c1-24-15-8-11(4-6-13(15)21)18(22)17(10-20)27-14-7-5-12(19(23)26-3)9-16(14)25-2/h4-9,17-18,20-22H,10H2,1-3H3",OMXHMQVMAFLCRB-UHFFFAOYSA-N,C19H22O8,378.1315,-,-,Compound_7715,Spectra_7715
7716,NULL,CAS_RN: NULL,"2,4-Dihydroxy-6-(hydroxymethyl)-3-[(6-hydroxy-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl)methyl]benzaldehyde",CC1CCC2C(=CCC(C2(C)C)O)C1(C)CC3=C(C=C(C(=C3O)C=O)CO)O,"InChI=1S/C23H32O5/c1-13-5-6-17-18(7-8-20(27)22(17,2)3)23(13,4)10-15-19(26)9-14(11-24)16(12-25)21(15)28/h7,9,12-13,17,20,24,26-28H,5-6,8,10-11H2,1-4H3",KCAICXOYUFVURO-UHFFFAOYSA-N,C23H32O5,388.2250,-,-,Compound_7716,Spectra_7716
7717,NULL,CAS_RN: NULL,"7-Formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate",CC1CCC2C(C(C(CC2(C13CC4=C(C=C(C(=C4O3)C=O)CO)O)C)OC(=O)C)O)(C)C,"InChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(30)19(31-14(2)28)10-24(20,5)25(13)9-16-18(29)8-15(11-26)17(12-27)21(16)32-25/h8,12-13,19-20,22,26,29-30H,6-7,9-11H2,1-5H3",GWNPFKVCTQYFQY-UHFFFAOYSA-N,C25H34O7,446.2305,-,-,Compound_7717,Spectra_7717
7718,NULL,CAS_RN: NULL,"7-Formyl-4,7'-dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalen]-6'-yl acetate",CC1CCC2C(C(C(CC2(C13CC4=C(C=C(C(=C4O3)C=O)CO)O)C)O)OC(=O)C)(C)C,"InChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(31-14(2)28)19(30)10-24(20,5)25(13)9-16-18(29)8-15(11-26)17(12-27)21(16)32-25/h8,12-13,19-20,22,26,29-30H,6-7,9-11H2,1-5H3",ZTVXBYHCHQJAQR-UHFFFAOYSA-N,C25H34O7,446.2305,-,-,Compound_7718,Spectra_7718
7719,NULL,CAS_RN: NULL,"(3aR,4aS,5R,7aS,8S,9aR)-5-Hydroxy-4a,8-dimethyl-3-methyleneoctahydroazuleno[6,5-b]furan-2,6(3H,4H)-dione",C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CC(=O)[C@@H]3O)C)C(=C)C(=O)O2,"InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(18)19-12)6-15(3)10(7)5-11(16)13(15)17/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10-,12+,13-,15-/m0/s1",RSIRJQBBTRXQHY-NPZCKLCXSA-N,C15H20O4,264.1362,-,-,Compound_7719,Spectra_7719
7720,NULL,CAS_RN: NULL,"6-Hydroxy-7-methyl-8-oxo-3-[(1E)-1-propen-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-7-yl 4-hydroxy-2-methoxy-6-methylbenzoate",C/C=C/C1=CC2=C(CO1)C(=O)C(C(C2)O)(C)OC(=O)C3=C(C=C(C=C3C)O)OC,"InChI=1S/C22H24O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h5-8,10,18,23-24H,9,11H2,1-4H3/b6-5+",KFFKMHLZUAKCOH-AATRIKPKSA-N,C22H24O7,400.1522,-,-,Compound_7720,Spectra_7720
7721,20375-37-5,CAS_RN: 20375-37-5,p-Coumaroyltyramine,C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC=C(C=C2)O)O,"InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+",RXGUTQNKCXHALN-BJMVGYQFSA-N,C17H17NO3,283.1208,-,-,Compound_7721,Spectra_7721
7722,NULL,CAS_RN: NULL,"4,6-Dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone",CC1=CC(=O)C2C(CC(CC2(C1(CO)O)C)O)(C)C,"InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3",MMMVWBXLRFTTSV-UHFFFAOYSA-N,C15H24O4,268.1675,-,-,Compound_7722,Spectra_7722
7723,NULL,CAS_RN: NULL,"(3S,5R)-2',13-dimethyl-1',4,5,9a'-tetrahydrospiro[5,1-(epiminomethano)[1,3]oxazepino[4,3-b]quinazoline-3,9'-imidazo[1,2-a]indole]-3',11,14(1H,2'H)-trione",O=C(N1C([C@H]2C[C@@]3(C4=C(C=CC=C4)N5C3NC(C)C5=O)OC1C(N2C)=O)=N6)C7=C6C=CC=C7,"InChI=1S/C24H21N5O4/c1-12-19(30)28-16-10-6-4-8-14(16)24(23(28)25-12)11-17-18-26-15-9-5-3-7-13(15)20(31)29(18)22(33-24)21(32)27(17)2/h3-10,12,17,22-23,25H,11H2,1-2H3/t12?,17-,22?,23?,24+/m1/s1",FSPDRDFMFJHNLV-CLSMJWJWSA-N,C24H21N5O4,443.1594,-,-,Compound_7723,Spectra_7723
7724,NULL,CAS_RN: NULL,"[5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate",CCC(C)CC(=O)OC1C2C(CC(=C1C(C)CCCOC(=O)C)C)OC(=O)C2=C,"InChI=1S/C23H34O6/c1-7-13(2)11-19(25)29-22-20(14(3)9-8-10-27-17(6)24)15(4)12-18-21(22)16(5)23(26)28-18/h13-14,18,21-22H,5,7-12H2,1-4,6H3",VARCUXZWTHLZBR-UHFFFAOYSA-N,C23H34O6,406.2355,-,-,Compound_7724,Spectra_7724
7725,NULL,CAS_RN: NULL,"2-{(4S,5S,5aS,9aS)-4-Methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydro-2H-benzo[e]isoindol-2-yl}pentanedioic acid",C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H](C2=C(C(=O)N(C2)C(CCC(=O)O)C(=O)O)[C@@]3([C@@H]1C(CCC3)(C)C)C)OC,"InChI=1S/C29H39NO8/c1-6-7-8-9-10-12-21(33)38-24-23(37-5)18-17-30(19(27(35)36)13-14-20(31)32)26(34)22(18)29(4)16-11-15-28(2,3)25(24)29/h6-10,12,19,23-25H,11,13-17H2,1-5H3,(H,31,32)(H,35,36)/b7-6+,9-8+,12-10+/t19?,23-,24+,25-,29+/m0/s1",FXPWZCUQBSEHTH-QZRFOHQJSA-N,C29H39NO8,529.2676,-,-,Compound_7725,Spectra_7725
7726,NULL,CAS_RN: NULL,"(2beta,3beta,9xi,17xi,22R)-2,3,14,20,22-Pentahydroxyergost-7-en-6-one",C[C@@H](C[C@H]([C@@](C)(C1CC[C@@]2([C@@]1(CCC3C2=CC(=O)C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)C,"InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3/t16-,17?,19?,21+,22-,23?,24+,25+,26+,27+,28+/m0/s1",KQBCIGPPRFLKLS-VVHPDZBTSA-N,C28H46O6,478.3294,-,-,Compound_7726,Spectra_7726
7727,NULL,CAS_RN: NULL,"(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid",CC/C=C\CC(C(CCC(CCCCCCCC(=O)O)O)O)O,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,15-17,19-21H,2,4-6,8-14H2,1H3,(H,22,23)/b7-3-",DNWUYCUUEGGVPR-CLTKARDFSA-N,C18H34O5,330.2406,-,-,Compound_7727,Spectra_7727
7728,NULL,CAS_RN: NULL,"1,11,22-trihydroxy-1,6,11,16,22,27-hexazacyclodotriacontane-2,5,12,15,23,26-hexone",C1CCNC(=O)CCC(=O)N(CCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O,"InChI=1S/C26H46N6O9/c33-21-9-12-24(36)30(39)18-6-2-4-16-28-22(34)10-14-26(38)32(41)20-8-5-17-29-23(35)11-13-25(37)31(40)19-7-1-3-15-27-21/h39-41H,1-20H2,(H,27,33)(H,28,34)(H,29,35)",SXTGVXKFOVZYIK-UHFFFAOYSA-N,C26H46N6O9,586.3326,-,-,Compound_7728,Spectra_7728
7729,NULL,CAS_RN: NULL,"(2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide",CC(CNC(/C=C/C=C/CCCCCCCC(/C=C/CCCCC)OO)=O)C,"InChI=1S/C24H43NO3/c1-4-5-6-12-15-18-23(28-27)19-16-13-10-8-7-9-11-14-17-20-24(26)25-21-22(2)3/h11,14-15,17-18,20,22-23,27H,4-10,12-13,16,19,21H2,1-3H3,(H,25,26)/b14-11+,18-15+,20-17+",SWLNXMJZQXZBCB-QQYDYBFASA-N,C24H43NO3,393.3243,-,-,Compound_7729,Spectra_7729
7730,NULL,CAS_RN: NULL,"1-hydroxy-13-(4-oxoquinazolin-3-yl)-10-propan-2-yl-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione",CC(C)C1C(=O)N2C3N1C(=O)C(CC3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O,"InChI=1S/C24H22N4O4/c1-13(2)19-22(31)27-17-10-6-4-8-15(17)24(32)11-18(21(30)28(19)23(24)27)26-12-25-16-9-5-3-7-14(16)20(26)29/h3-10,12-13,18-19,23,32H,11H2,1-2H3",NBKVRNRJWWLJKF-UHFFFAOYSA-N,C24H22N4O4,430.1641,-,-,Compound_7730,Spectra_7730
7731,NULL,CAS_RN: NULL,"(2S,3R)-2-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2'-(4-hydroxyphenyl)-2,3-dihydro-4H,4'H-3,8'-bichromene-4,4'-dione",C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)O,"InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)22-11-21(38)24-19(36)10-20(37)26(30(24)40-22)27-28(39)25-18(35)8-15(32)9-23(25)41-29(27)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m0/s1",DAGFXZAYWUIGPC-LMSSTIIKSA-N,C30H20O11,556.1006,-,-,Compound_7731,Spectra_7731
7732,NULL,CAS_RN: NULL,"2,5a,11,11,13a-Pentamethyl-5a,6,6a,13a,13b,13c-hexahydro-9H-spiro[furo[4,3,2-ij]pyrano[4',3':4,5]cyclohepta[1,2-f]isochromene-7,2'-oxirane]-1,5,9,13(2H,3aH,11H)-tetrone",CC1C(=O)C2C3C(O1)OC(=O)C3(CC4C2(C(=O)C=C5C(=CC(=O)OC5(C)C)C46CO6)C)C,"InChI=1S/C24H26O8/c1-10-18(27)16-17-19(30-10)31-20(28)22(17,4)8-13-23(16,5)14(25)6-11-12(24(13)9-29-24)7-15(26)32-21(11,2)3/h6-7,10,13,16-17,19H,8-9H2,1-5H3",PCBBMDQLBUYDDZ-UHFFFAOYSA-N,C24H26O8,442.1628,-,-,Compound_7732,Spectra_7732
7733,NULL,CAS_RN: NULL,"(7E)-11,12,13-Trihydroxy-3-isobutyl-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione",CC1C2C(NC(=O)C23C(/C=C(/CCC(C(C(CC3=O)O)O)O)\C)C=C1C)CC(C)C,"InChI=1S/C24H37NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)22(29)19(27)11-20(28)24(16,21)23(30)25-17/h9-10,12,15-19,21-22,26-27,29H,6-8,11H2,1-5H3,(H,25,30)/b13-9+",PLGNVFSTPJUFKJ-UKTHLTGXSA-N,C24H37NO5,419.2672,-,-,Compound_7733,Spectra_7733
7734,34565-32-7,CAS_RN: 34565-32-7,"(6S)-6-[(1S)-1-Hydroxypentyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one",CCCC[C@@H]([C@@H]1CC(=CC(=O)O1)OC)O,"InChI=1S/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1",YFIMUDXPJZVJJO-UWVGGRQHSA-N,C11H18O4,214.1205,DTXSID20956075,DTXSID20956075,Compound_7734,Spectra_7734
7735,29883-15-6,CAS_RN: 29883-15-6,Amygdalin,C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O,"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2",XUCIJNAGGSZNQT-UHFFFAOYSA-N,C20H27NO11,457.1584,-,-,Compound_7735,Spectra_7735
7736,482-44-0,CAS_RN: 482-44-0,Imperatorin,CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C,"InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3",OLOOJGVNMBJLLR-UHFFFAOYSA-N,C16H14O4,270.0892,DTXSID8048737,DTXSID8048737,Compound_7736,Spectra_7736
7737,NULL,CAS_RN: NULL,"4-[(6E)-3-Hydroxy-8,10-dimethyl-2-(methylamino)-6-dodecen-1-yl]phenol",CCC(C)CC(C)/C=C/CCC(C(CC1=CC=C(C=C1)O)NC)O,"InChI=1S/C21H35NO2/c1-5-16(2)14-17(3)8-6-7-9-21(24)20(22-4)15-18-10-12-19(23)13-11-18/h6,8,10-13,16-17,20-24H,5,7,9,14-15H2,1-4H3/b8-6+",RNCWKUCWPBNWOH-SOFGYWHQSA-N,C21H35NO2,333.2668,-,-,Compound_7737,Spectra_7737
7738,NULL,CAS_RN: NULL,"((2S,2aR,2a1R,3aR,4S,5aR)-2a-(((2S,3R,4S,5S,6R)-6-((benzoyloxy)methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-2-methylhexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methyl benzoate",O=C(C1=CC=CC=C1)OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@]34C[C@@H]5[C@]3(COC(C6=CC=CC=C6)=O)[C@@H]7O[C@@]4(C)C[C@@](O)5O7)O2,"InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28-,29+,30+/m1/s1",LATYEZNGPQKAIK-AJUGRDCBSA-N,C30H32O12,584.1894,-,-,Compound_7738,Spectra_7738
7739,18956-16-6,CAS_RN: 18956-16-6,Cardamonin,COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=CC=C2)O)O,"InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+",NYSZJNUIVUBQMM-BQYQJAHWSA-N,C16H14O4,270.0892,-,-,Compound_7739,Spectra_7739
7740,NULL,CAS_RN: NULL,N-(azidomethyl)nitramide,C(N[N+](=O)[O-])N=[N+]=[N-],"InChI=1S/CH3N5O2/c2-5-3-1-4-6(7)8/h4H,1H2",LXCDFLKMUPYPMM-UHFFFAOYSA-N,CH3N5O2,117.0287,-,-,Compound_7740,Spectra_7740
7741,NULL,CAS_RN: NULL,Galanthine,CO[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC(=C(C=C4C3)OC)OC,"InChI=1S/C18H23NO4/c1-21-13-7-11-9-19-5-4-10-6-15(23-3)18(20)16(17(10)19)12(11)8-14(13)22-2/h6-8,15-18,20H,4-5,9H2,1-3H3/t15-,16-,17+,18+/m0/s1",VOIMPDXOQJYVDI-WNRNVDISSA-N,C18H23NO4,317.1627,DTXSID10904247,DTXSID10904247,Compound_7741,Spectra_7741
7742,NULL,CAS_RN: NULL,"4-methoxy-5-methyl-6-[(2S,3S)-2-methyl-3-[(2Z,4E)-4-methyl-5-[(1R,2R,4S,5S)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one",C[C@H]1[C@]2([C@H](O2)[C@@](O1)(C)/C=C(\C)/C=C(/C)\[C@H]3[C@@](O3)(C)C4=C(C(=CC(=O)O4)OC)C)C,"InChI=1S/C23H30O6/c1-12(11-21(5)20-22(6,29-20)15(4)27-21)9-13(2)18-23(7,28-18)19-14(3)16(25-8)10-17(24)26-19/h9-11,15,18,20H,1-8H3/b12-11+,13-9-/t15-,18-,20+,21+,22-,23-/m0/s1",OECUDTNQFAWZDD-XALGHIEFSA-N,C23H30O6,402.2042,-,-,Compound_7742,Spectra_7742
7743,NULL,CAS_RN: NULL,"(4R,4aS,8aS)-4-Hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone",CC1=CC(=O)[C@@H]2[C@@]([C@]1(CO)O)(CCCC2(C)C)C,"InChI=1S/C15H24O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8,12,16,18H,5-7,9H2,1-4H3/t12-,14-,15+/m0/s1",CKASNEFFHUIZEG-AEGPPILISA-N,C15H24O3,252.1725,-,-,Compound_7743,Spectra_7743
7744,6995-02-4,CAS_RN: 6995-02-4,Psilostachyin B,CC1=C2CCC(=O)O[C@]2([C@H]3[C@@H](CC1)C(=C)C(=O)O3)C,"InChI=1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15+/m0/s1",IOGFBFUSBVLQMS-PSOPSSQASA-N,C15H18O4,262.1205,DTXSID90904245,DTXSID90904245,Compound_7744,Spectra_7744
7745,84744-28-5,CAS_RN: 84744-28-5,"[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O,"InChI=1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1",UHIGZYLCYRQESL-VJWFJHQPSA-N,C23H26O11,478.1475,-,-,Compound_7745,Spectra_7745
7746,NULL,CAS_RN: NULL,Isosulochrin,CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2C(=O)OC)OC)O)O,"InChI=1S/C17H16O7/c1-8-4-11(18)15(12(19)5-8)16(21)14-10(17(22)24-3)6-9(23-2)7-13(14)20/h4-7,18-20H,1-3H3",XKIBNYJGNBTYMP-UHFFFAOYSA-N,C17H16O7,332.0896,-,-,Compound_7746,Spectra_7746
7747,NULL,CAS_RN: NULL,"Methyl (2R)-[(1S,3S,7R,8R,12S,13S)-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0~1,12~.0~3,8~]heptadec-7-yl](hydroxy)acetate",C[C@@]12CCC3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@]3([C@H](C(C(=O)C5)(C)C)C(C(=O)OC)O)C,"InChI=1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16?,18-,20?,21-,22-,25-,26-,27-/m0/s1",GOYZKWCPWBKPIG-RNKBQGBYSA-N,C27H34O8,486.2254,-,-,Compound_7747,Spectra_7747
7748,480-39-7,CAS_RN: 480-39-7,"5,7-Dihydroxyflavanone",C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3,"InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2",URFCJEUYXNAHFI-UHFFFAOYSA-N,C15H12O4,256.0736,DTXSID80285959,DTXSID80285959,Compound_7748,Spectra_7748
7749,NULL,CAS_RN: NULL,"7-Methoxy-6-(1,2,3-trihydroxy-3-methylbutyl)-2H-chromen-2-one",CC(C)(C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)O,"InChI=1S/C15H18O6/c1-15(2,19)14(18)13(17)9-6-8-4-5-12(16)21-10(8)7-11(9)20-3/h4-7,13-14,17-19H,1-3H3",PCSZTTAMZGNQNB-UHFFFAOYSA-N,C15H18O6,294.1103,DTXSID50904908,DTXSID50904908,Compound_7749,Spectra_7749
7750,NULL,CAS_RN: NULL,Corchorifatty acid F,CC/C=C\CC(C(/C=C/C(CCCCCCCC(=O)O)O)O)O,"InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+",MKYUCBXUUSZMQB-MKZMYESJSA-N,C18H32O5,328.2250,-,-,Compound_7750,Spectra_7750
7751,482-45-1,CAS_RN: 482-45-1,Isoimperatorin,CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C,"InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3",IGWDEVSBEKYORK-UHFFFAOYSA-N,C16H14O4,270.0892,DTXSID60197460,DTXSID60197460,Compound_7751,Spectra_7751
7752,80366-15-0,CAS_RN: 80366-15-0,"4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-",C1=CC(=C(C(=C1)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O,"InChI=1S/C15H12O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,14-19,21H/t14-,15+/m0/s1",NBQYBZYBTNQEQG-LSDHHAIUSA-N,C15H12O7,304.0583,DTXSID40230288,DTXSID40230288,Compound_7752,Spectra_7752
7753,6601-62-3,CAS_RN: 6601-62-3,Cirsimaritin,COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC,"InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3",ZIIAJIWLQUVGHB-UHFFFAOYSA-N,C17H14O6,314.0790,DTXSID00216220,DTXSID00216220,Compound_7753,Spectra_7753
7754,NULL,CAS_RN: NULL,"2-{3-[(4E)-6-Acetoxy-2-hydroxy-6-methyl-3-oxo-4-hepten-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl}-2-methylpropanoic a\u000d\u000acid",CC(=O)OC(C)(C)/C=C/C(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C(C3CC(=O)O)C(C)(C)C(=O)O)C)C)C)O)O,"InChI=1S/C32H46O10/c1-17(33)42-27(2,3)13-12-22(35)32(9,41)25-20(34)15-29(6)21-11-10-18(28(4,5)26(39)40)19(14-24(37)38)31(21,8)23(36)16-30(25,29)7/h10,12-13,19-21,25,34,41H,11,14-16H2,1-9H3,(H,37,38)(H,39,40)/b13-12+",AEGZYCGXUREGSM-OUKQBFOZSA-N,C32H46O10,590.3091,-,-,Compound_7754,Spectra_7754
7755,NULL,CAS_RN: NULL,"(3Z)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one",CCC/C=C\1/C2=C(C(C(CC2)O)O)C(=O)O1,"InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-",DQNGMIQSXNGHOA-WTKPLQERSA-N,C12H16O4,224.1049,-,-,Compound_7755,Spectra_7755
7756,NULL,CAS_RN: NULL,7-Hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-8-(3-methyl-2-buten-1-yl)-4H-chromen-4-one,CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3CC=C(C)C)O)O)C,"InChI=1S/C25H26O4/c1-15(2)5-7-18-13-17(8-11-22(18)26)21-14-29-25-19(9-6-16(3)4)23(27)12-10-20(25)24(21)28/h5-6,8,10-14,26-27H,7,9H2,1-4H3",YBJJPNXZVZRDIU-UHFFFAOYSA-N,C25H26O4,390.1831,-,-,Compound_7756,Spectra_7756
7757,NULL,CAS_RN: NULL,"1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol",C1=CC(=CC=C1CCC(CC(CCC2=CC=C(C=C2)O)O)O)O,"InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2",GZVIQGVWSNEONZ-UHFFFAOYSA-N,C19H24O4,316.1675,DTXSID20873753,DTXSID20873753,Compound_7757,Spectra_7757
7758,NULL,CAS_RN: NULL,"(3S)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid",CC1=C([C@]2(CCCC([C@H]2CC1=O)(C)C)C)CC[C@H](C)CC(=O)O,"InChI=1S/C20H32O3/c1-13(11-18(22)23)7-8-15-14(2)16(21)12-17-19(3,4)9-6-10-20(15,17)5/h13,17H,6-12H2,1-5H3,(H,22,23)/t13-,17+,20+/m0/s1",BARZJLALPXZLMN-WSXQUGQNSA-N,C20H32O3,320.2351,-,-,Compound_7758,Spectra_7758
7759,41060-15-5,CAS_RN: 41060-15-5,Neobavaisoflavone,CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C,"InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3",OBGPEBYHGIUFBN-UHFFFAOYSA-N,C20H18O4,322.1205,DTXSID30415769,DTXSID30415769,Compound_7759,Spectra_7759
7760,1592-70-7,CAS_RN: 1592-70-7,Isokaempferide,COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O,"InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3",VJJZJBUCDWKPLC-UHFFFAOYSA-N,C16H12O6,300.0634,DTXSID90166609,DTXSID90166609,Compound_7760,Spectra_7760
7761,NULL,CAS_RN: NULL,"(5R,6S)-5-Hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one",COC1=CC(=O)O[C@H]([C@H]1O)CCC2=CC=CC=C2,"InChI=1S/C14H16O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-6,9,11,14,16H,7-8H2,1H3/t11-,14+/m0/s1",VJCNEDVMYQCMBK-SMDDNHRTSA-N,C14H16O4,248.1049,-,-,Compound_7761,Spectra_7761
7762,587-63-3,CAS_RN: 587-63-3,Dihydrokavain,COC1=CC(=O)O[C@H](C1)CCC2=CC=CC=C2,"InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1",VOOYTQRREPYRIW-LBPRGKRZSA-N,C14H16O3,232.1099,-,-,Compound_7762,Spectra_7762
7763,20316-62-5,CAS_RN: 20316-62-5,Tiliroside,C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O,"InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1",DVGGLGXQSFURLP-VWMSDXGPSA-N,C30H26O13,594.1373,-,-,Compound_7763,Spectra_7763
7764,NULL,CAS_RN: NULL,"5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-one",COC1=CC(=C2C(=CC(=O)OC2=C1)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O,"InChI=1S/C27H30O15/c1-37-12-5-16-20(13(7-19(31)40-16)11-2-3-14(29)15(30)4-11)17(6-12)41-25-23(34)22(33)21(32)18(42-25)8-38-26-24(35)27(36,9-28)10-39-26/h2-7,18,21-26,28-30,32-36H,8-10H2,1H3",KNCNSYQYJUBLPW-UHFFFAOYSA-N,C27H30O15,594.1585,-,-,Compound_7764,Spectra_7764
7765,4569-98-6,CAS_RN: 4569-98-6,5-O-Methylgenistein,COC1=C2C(=CC(=C1)O)OC=C(C2=O)C3=CC=C(C=C3)O,"InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3",YSINCDVRUMTOPK-UHFFFAOYSA-N,C16H12O5,284.0685,DTXSID00196598,DTXSID00196598,Compound_7765,Spectra_7765
7766,NULL,CAS_RN: NULL,"5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one",CC(=CCC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C=C3)O)OC)O)C,"InChI=1S/C21H22O6/c1-11(2)4-6-13-15(23)9-19-20(21(13)25)16(24)10-17(27-19)12-5-7-14(22)18(8-12)26-3/h4-5,7-9,17,22-23,25H,6,10H2,1-3H3",GWVGVAPNTKLROZ-UHFFFAOYSA-N,C21H22O6,370.1416,-,-,Compound_7766,Spectra_7766
7767,31575-93-6,CAS_RN: 31575-93-6,Heraclenol,CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O,"InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3",FOINLJRVEBYARJ-UHFFFAOYSA-N,C16H16O6,304.0947,-,-,Compound_7767,Spectra_7767
7768,364048-94-2,CAS_RN: 364048-94-2,Di-4-coumaroylputrescine,C1=CC(=CC=C1/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(C=C2)O)O,"InChI=1S/C22H24N2O4/c25-19-9-3-17(4-10-19)7-13-21(27)23-15-1-2-16-24-22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16H2,(H,23,27)(H,24,28)/b13-7+,14-8+",PYVBFDCHJDMSMM-FNCQTZNRSA-N,C22H24N2O4,380.1736,DTXSID70189932,DTXSID70189932,Compound_7768,Spectra_7768
7769,NULL,CAS_RN: NULL,"(3S)-3-Methyl-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]pentanoic acid",CC1=CC(=O)C2[C@@]([C@H]1CC[C@H](C)CC(=O)O)(CCCC2(C)C)C,"InChI=1S/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/t13-,15-,18?,20+/m0/s1",JJGYRVZPUJUFTR-DRWSLCSESA-N,C20H32O3,320.2351,-,-,Compound_7769,Spectra_7769
7770,NULL,CAS_RN: NULL,Ovalitenin B,COC1=C(C=CC2=C1C=CO2)C(=O)CC(C3=CC=CC=C3)OC,"InChI=1S/C19H18O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-11,18H,12H2,1-2H3",AADNEQWIZKTMBL-UHFFFAOYSA-N,C19H18O4,310.1205,-,-,Compound_7770,Spectra_7770
7771,6628-54-2,CAS_RN: 6628-54-2,Piperanine,C1CCN(CC1)C(=O)/C=C/CCC2=CC3=C(C=C2)OCO3,"InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+",QHWOFMXDKFORMO-XVNBXDOJSA-N,C17H21NO3,287.1521,-,-,Compound_7771,Spectra_7771
7772,NULL,CAS_RN: NULL,"2,3-Dihydroxy-1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbutyl 3-methyl-2-butenoate",CC(=CC(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O)C,"InChI=1S/C20H24O7/c1-11(2)8-17(22)27-18(19(23)20(3,4)24)13-9-12-6-7-16(21)26-14(12)10-15(13)25-5/h6-10,18-19,23-24H,1-5H3",JQBVDJFDZQVCGH-UHFFFAOYSA-N,C20H24O7,376.1522,-,-,Compound_7772,Spectra_7772
7773,29400-42-8,CAS_RN: 29400-42-8,Helvolic acid,C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C)OC(=O)C,"InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1",MDFZYGLOIJNNRM-OAJDADRGSA-N,C33H44O8,568.3036,-,-,Compound_7773,Spectra_7773
7774,NULL,CAS_RN: NULL,"(2R,3S)-trans-epsilon-viniferin",C1=CC(=CC=C1/C=C/C2=CC(=CC3=C2[C@@H]([C@@H](O3)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O,"InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28-/m0/s1",FQWLMRXWKZGLFI-PAKBJIOWSA-N,C28H22O6,454.1416,-,-,Compound_7774,Spectra_7774
7775,NULL,CAS_RN: NULL,"Methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate",C/C=C/C1=C(C(=O)C(=CO1)C(=O)C2=C(C=C(C=C2C(=O)OC)OC)OC)OC,"InChI=1S/C20H20O8/c1-6-7-14-19(26-4)18(22)13(10-28-14)17(21)16-12(20(23)27-5)8-11(24-2)9-15(16)25-3/h6-10H,1-5H3/b7-6+",WGLRJONCGNNMKL-VOTSOKGWSA-N,C20H20O8,388.1158,-,-,Compound_7775,Spectra_7775
7776,NULL,CAS_RN: NULL,"(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol",C[C@]12CCCC([C@@H]1[C@@H](C=C([C@@]2(CO)O)CO)O)(C)C,"InChI=1S/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3/t11-,12+,14+,15-/m1/s1",HUZKUSWQRONLOJ-PAPYEOQZSA-N,C15H26O4,270.1831,-,-,Compound_7776,Spectra_7776
7777,NULL,CAS_RN: NULL,N-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-L-tyrosine,C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)/C=C/C2=CC=C(C=C2)O)O,"InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5+/t16-/m0/s1",LEEDEKWKJVUWGA-YKXBDCQTSA-N,C18H17NO5,327.1107,-,-,Compound_7777,Spectra_7777
7778,NULL,CAS_RN: NULL,"4-(8-Isopropenyl-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-3-yl)-1,3-benzenediol",CC(=C)C1CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O,"InChI=1S/C20H20O4/c1-11(2)19-9-16-18(24-19)6-3-12-7-13(10-23-20(12)16)15-5-4-14(21)8-17(15)22/h3-6,8,13,19,21-22H,1,7,9-10H2,2H3",LBZMXGLPRHGPRE-UHFFFAOYSA-N,C20H20O4,324.1362,-,-,Compound_7778,Spectra_7778
7779,82-02-0,CAS_RN: 82-02-0,Khellin,CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC,"InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3",HSMPDPBYAYSOBC-UHFFFAOYSA-N,C14H12O5,260.0685,DTXSID9045267,DTXSID9045267,Compound_7779,Spectra_7779
7780,55084-08-7,CAS_RN: 55084-08-7,Skullcapflavone II,COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)OC)OC)O,"InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3",GMQFOKBGMKVUQZ-UHFFFAOYSA-N,C19H18O8,374.1002,DTXSID10203606,DTXSID10203606,Compound_7780,Spectra_7780
7781,NULL,CAS_RN: NULL,2-[(1S)-1-Hydroxyethyl]-4(1H)-quinazolinone,C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)O,"InChI=1S/C10H10N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-6,13H,1H3,(H,11,12,14)/t6-/m0/s1",BMBSGGZMJQTQSO-LURJTMIESA-N,C10H10N2O2,190.0742,-,-,Compound_7781,Spectra_7781
7782,NULL,CAS_RN: NULL,"3-(3-Acetyl-2,6-dihydroxy-5-methylbenzyl)-4-hydroxy-5-methyl-2(5H)-furanone",CC1C(=C(C(=O)O1)CC2=C(C(=CC(=C2O)C)C(=O)C)O)O,"InChI=1S/C15H16O6/c1-6-4-9(7(2)16)14(19)10(12(6)17)5-11-13(18)8(3)21-15(11)20/h4,8,17-19H,5H2,1-3H3",YLIUZRWENFNXMA-UHFFFAOYSA-N,C15H16O6,292.0947,-,-,Compound_7782,Spectra_7782
7783,906-33-2,CAS_RN: 906-33-2,Neochlorogenic acid,C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1",CWVRJTMFETXNAD-NXLLHMKUSA-N,C16H18O9,354.0951,-,-,Compound_7783,Spectra_7783
7784,520-11-6,CAS_RN: 520-11-6,6-Methoxyluteolin,COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O,"InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3",FHHSEFRSDKWJKJ-UHFFFAOYSA-N,C16H12O7,316.0583,DTXSID10199959,DTXSID10199959,Compound_7784,Spectra_7784
7785,NULL,CAS_RN: NULL,"3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid",CCCC(CC(=O)O)C1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C(=O)C(C(O2)C)C,"InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)",JZWLSXINEVHWEP-UHFFFAOYSA-N,C22H28O6,388.1886,-,-,Compound_7785,Spectra_7785
7786,NULL,CAS_RN: NULL,"(1R,4aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid",C[C@]12CCC[C@@](C1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O,"InChI=1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16?,19-,20-/m1/s1",MXPXAZNVQUWDFH-ODFWGIBRSA-N,C20H26O4,330.1831,-,-,Compound_7786,Spectra_7786
7787,NULL,CAS_RN: NULL,"6-O-(3,4-Dihydroxy-2-methylenebutanoyl)-1-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-glucopyranose",C=C(C(CO)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C=C/C2=CC=CC=C2)O)O)O,"InChI=1S/C20H24O10/c1-11(13(22)9-21)19(27)28-10-14-16(24)17(25)18(26)20(29-14)30-15(23)8-7-12-5-3-2-4-6-12/h2-8,13-14,16-18,20-22,24-26H,1,9-10H2/b8-7+/t13?,14-,16-,17+,18-,20+/m1/s1",MYWZGSROPRXVPM-AUMMCNCRSA-N,C20H24O10,424.1369,-,-,Compound_7787,Spectra_7787
7788,NULL,CAS_RN: NULL,"(2E,6E,10Z)-12-Hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methyl-3-penten-1-yl)-2,6,10-dodecatrienoic acid",CC(=CCC/C(=C\CC/C(=C/CC/C(=C/CO)/CO)/C)/C(=O)O)C,"InChI=1S/C20H32O4/c1-16(2)7-4-11-19(20(23)24)12-6-9-17(3)8-5-10-18(15-22)13-14-21/h7-8,12-13,21-22H,4-6,9-11,14-15H2,1-3H3,(H,23,24)/b17-8+,18-13-,19-12+",GWVCYAYKRPLWGK-AAMZJHKISA-N,C20H32O4,336.2301,DTXSID60904191,DTXSID60904191,Compound_7788,Spectra_7788
7789,NULL,CAS_RN: NULL,"(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid",C[C@@H](CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)CC(=O)O,"InChI=1S/C20H36O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h14-16,23H,6-13H2,1-5H3,(H,21,22)/t14-,15-,16+,19-,20+/m0/s1",KHCCSRVJJDOANA-RQOBALISSA-N,C20H36O3,324.2664,-,-,Compound_7789,Spectra_7789
7790,490-46-0,CAS_RN: 490-46-0,(-)-Epicatechin,C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1",PFTAWBLQPZVEMU-UKRRQHHQSA-N,C15H14O6,290.0790,DTXSID4045133,DTXSID4045133,Compound_7790,Spectra_7790
7791,6537-80-0,CAS_RN: 6537-80-0,Chicoric acid,C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O,"InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1",YDDGKXBLOXEEMN-IABMMNSOSA-N,C22H18O12,474.0798,DTXSID0033332,DTXSID0033332,Compound_7791,Spectra_7791
7792,NULL,CAS_RN: NULL,"1,7-Diphenyl-4-hepten-3-one",C1=CC=C(C=C1)CC/C=C/C(=O)CCC2=CC=CC=C2,"InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+",UDNMYDZHPMNIEQ-RIYZIHGNSA-N,C19H20O,264.1514,-,-,Compound_7792,Spectra_7792
7793,NULL,CAS_RN: NULL,"(5S,9R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid",C[C@]12CCC[C@](C1CCC34C2CCC(C3)C(=C4)CO)(C)C(=O)O,"InChI=1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13?,15?,16?,18-,19-,20?/m0/s1",XEQHVCXFKPCQNM-DPARUAOCSA-N,C20H30O3,318.2195,-,-,Compound_7793,Spectra_7793
7794,5289-74-7,CAS_RN: 5289-74-7,20-Hydroxyecdysone,C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O,"InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1",NKDFYOWSKOHCCO-YPVLXUMRSA-N,C27H44O7,480.3087,DTXSID5040388,DTXSID5040388,Compound_7794,Spectra_7794
7795,NULL,CAS_RN: NULL,"3,3'-Diisopropyl-6,6'-dimethyl-2,2',5,5'-biphenyltetrol",CC1=C(C=C(C(=C1C2=C(C(=CC(=C2C)O)C(C)C)O)O)C(C)C)O,"InChI=1S/C20H26O4/c1-9(2)13-7-15(21)11(5)17(19(13)23)18-12(6)16(22)8-14(10(3)4)20(18)24/h7-10,21-24H,1-6H3",QYNCIWOOLDANTG-UHFFFAOYSA-N,C20H26O4,330.1831,-,-,Compound_7795,Spectra_7795
7796,6665-86-7,CAS_RN: 6665-86-7,7-Hydroxyflavone,C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O,"InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H",MQGPSCMMNJKMHQ-UHFFFAOYSA-N,C15H10O3,238.0630,DTXSID3022328,DTXSID3022328,Compound_7796,Spectra_7796
7797,NULL,CAS_RN: NULL,Arjugenin,C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C,"InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27+,28-,29-,30+/m1/s1",IFIQVSCCFRXSJV-NWCCWSSZSA-N,C30H48O6,504.3451,-,-,Compound_7797,Spectra_7797
7798,NULL,CAS_RN: NULL,"(2E)-2-({[(3aR,4R,6E,9S,10Z,11aS)-9-Acetoxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl]oxy}carbonyl)-2-buten-1-yl (2E)-2-(hydroxymethyl)-2-butenoate",C/C=C(\CO)/C(=O)OC/C(=C\C)/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C,"InChI=1S/C27H34O9/c1-7-19(13-28)26(31)33-14-20(8-2)27(32)36-22-11-15(3)9-10-21(34-18(6)29)16(4)12-23-24(22)17(5)25(30)35-23/h7-9,12,21-24,28H,5,10-11,13-14H2,1-4,6H3/b15-9+,16-12-,19-7+,20-8+/t21-,22+,23-,24+/m0/s1",GBKBPIXSSQJOPJ-XEMLLQTBSA-N,C27H34O9,502.2203,-,-,Compound_7798,Spectra_7798
7799,23513-15-7,CAS_RN: 23513-15-7,5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one,CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O,"InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3",AIULWNKTYPZYAN-UHFFFAOYSA-N,C21H34O4,350.2457,-,-,Compound_7799,Spectra_7799
7800,NULL,CAS_RN: NULL,Rhusflavone,C1[C@H](OC2=CC(=C(C(=C2C1=O)O)C3=C4C(=C(C=C3O)O)C(=O)C[C@H](O4)C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O,"InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-9,12,22-23,31-34,37-38H,10-11H2/t22-,23-/m0/s1",YBDIZQWDBBOOFB-GOTSBHOMSA-N,C30H22O10,542.1213,-,-,Compound_7800,Spectra_7800
7801,NULL,CAS_RN: NULL,"[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate",C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O,"InChI=1S/C22H22O12/c23-12-4-1-10(2-5-12)3-6-16(26)32-9-15-18(28)19(29)20(30)22(33-15)34-21(31)11-7-13(24)17(27)14(25)8-11/h1-8,15,18-20,22-25,27-30H,9H2/b6-3+",LWOXGQKLDYQLMZ-ZZXKWVIFSA-N,C22H22O12,478.1111,-,-,Compound_7801,Spectra_7801
7802,NULL,CAS_RN: NULL,arjunic acid,C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C,"InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1",XJMYUPJDAFKICJ-YZTGESMESA-N,C30H48O5,488.3502,-,-,Compound_7802,Spectra_7802
7803,NULL,CAS_RN: NULL,"Phenol, 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxy-",CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC(=C(C=C3)O)OC,"InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3",QDDILOVMGWUNGD-UHFFFAOYSA-N,C20H24O4,328.1675,-,-,Compound_7803,Spectra_7803
7804,NULL,CAS_RN: NULL,"(1S,7S,8S,9R,10S,11S,13S,16S)-6,9,12,17-Tetrahydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadecane-5,15,18-trione",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@]34C(=O)O[C@H]5C3(C2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8?,9+,10-,11+,15+,17+,18?,19-,20+/m1/s1",AMOGMTLMADGEOQ-OOLNSWIYSA-N,C20H24O11,440.1319,-,-,Compound_7804,Spectra_7804
7805,NULL,CAS_RN: NULL,"1-[3-Hydroxy-2-(2-hydroxy-2-propanyl)-2,3-dihydro-1-benzofuran-5-yl]ethanone",CC(=O)C1=CC2=C(C=C1)OC(C2O)C(C)(C)O,"InChI=1S/C13H16O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(17-10)13(2,3)16/h4-6,11-12,15-16H,1-3H3",XFIALOBGPJCAMB-UHFFFAOYSA-N,C13H16O4,236.1049,-,-,Compound_7805,Spectra_7805
7806,NULL,CAS_RN: NULL,"1-(3,5-Dihydroxyphenyl)-12-hydroxy-2-tridecanyl acetate",CC(CCCCCCCCCC(CC1=CC(=CC(=C1)O)O)OC(=O)C)O,"InChI=1S/C21H34O5/c1-16(22)10-8-6-4-3-5-7-9-11-21(26-17(2)23)14-18-12-19(24)15-20(25)13-18/h12-13,15-16,21-22,24-25H,3-11,14H2,1-2H3",XPDBYTRMUWQPTF-UHFFFAOYSA-N,C21H34O5,366.2406,-,-,Compound_7806,Spectra_7806
7807,2795-55-3,CAS_RN: 2795-55-3,"6-Methyl-5,7,8,15-tetrahydrobis[1,3]benzodioxolo[5,6-c:5',6'-g]azecin-14(6H)-one",CN1CCC2=CC3=C(C=C2C(=O)CC4=CC5=C(C=C4C1)OCO5)OCO3,"InChI=1S/C20H19NO5/c1-21-3-2-12-5-17-20(26-11-23-17)8-15(12)16(22)4-13-6-18-19(25-10-24-18)7-14(13)9-21/h5-8H,2-4,9-11H2,1H3",ZAALQOFZFANFTF-UHFFFAOYSA-N,C20H19NO5,353.1263,DTXSID00178935,DTXSID00178935,Compound_7807,Spectra_7807
7808,NULL,CAS_RN: NULL,"1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid",CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O,"InChI=1S/C25H30O12/c1-25(33)9-8-14-15(22(31)32)11-34-23(18(14)25)37-24-21(20(30)19(29)16(10-26)35-24)36-17(28)7-4-12-2-5-13(27)6-3-12/h2-7,11,14,16,18-21,23-24,26-27,29-30,33H,8-10H2,1H3,(H,31,32)/b7-4+",LWORTIDRRYUBBP-QPJJXVBHSA-N,C25H30O12,522.1737,-,-,Compound_7808,Spectra_7808
7809,NULL,CAS_RN: NULL,"2-[(2'R,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid",CC1=CC[C@@H]2[C@@]([C@@]13CC[C@](O3)(C)CC(=O)O)(CCCC2(C)C)C,"InChI=1S/C20H32O3/c1-14-7-8-15-17(2,3)9-6-10-19(15,5)20(14)12-11-18(4,23-20)13-16(21)22/h7,15H,6,8-13H2,1-5H3,(H,21,22)/t15-,18+,19-,20+/m0/s1",XLWWERNKTLITEF-JOCLIGHLSA-N,C20H32O3,320.2351,-,-,Compound_7809,Spectra_7809
7810,NULL,CAS_RN: NULL,"(3beta,5xi,9xi)-3,6,19-Trihydroxyurs-12-en-28-oic acid",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CC(C5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O,"InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19?,20?,21+,22-,23?,26-,27-,28-,29-,30+/m1/s1",JPGOJQJBPLCRQP-YHJYJCICSA-N,C30H48O5,488.3502,-,-,Compound_7810,Spectra_7810
7811,NULL,CAS_RN: NULL,"6-O-[(2E)-3-Phenyl-2-propenoyl]-1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose",C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O,"InChI=1S/C22H22O11/c23-13-8-12(9-14(24)17(13)26)21(30)33-22-20(29)19(28)18(27)15(32-22)10-31-16(25)7-6-11-4-2-1-3-5-11/h1-9,15,18-20,22-24,26-29H,10H2/b7-6+/t15-,18-,19+,20-,22+/m1/s1",REBRERQNUHGTMS-PCGJYRBUSA-N,C22H22O11,462.1162,-,-,Compound_7811,Spectra_7811
7812,NULL,CAS_RN: NULL,"(1S,2R,4S,9R,10R,14S,15S,17S)-9-(3-Furyl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0~2,4~.0~4,13~.0~5,10~]octadec-17-yl propiona\u000d\u000ate",CCC(=O)O[C@@H]1[C@@]2([C@@H]3[C@@]4(O3)C(CC[C@@]5(C4CC(=O)O[C@H]5C6=COC=C6)C)[C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)C)O,"InChI=1S/C30H38O11/c1-7-17(31)40-24-26(2,3)20(19(33)22(34)37-6)28(5)15-8-10-27(4)16(30(15)25(41-30)29(24,36)23(28)35)12-18(32)39-21(27)14-9-11-38-13-14/h9,11,13,15-16,19-21,24-25,33,36H,7-8,10,12H2,1-6H3/t15?,16?,19-,20+,21+,24+,25-,27-,28-,29+,30-/m1/s1",FZBGZDZLYSLJFE-MVAMGWTESA-N,C30H38O11,574.2414,-,-,Compound_7812,Spectra_7812
7813,NULL,CAS_RN: NULL,"3-[5-Hydroxy-7-methoxy-2,3-dimethyl-6-(3-methyl-2-buten-1-yl)-4-oxo-3,4-dihydro-2H-chromen-8-yl]hexanoic acid",CCCC(CC(=O)O)C1=C(C(=C(C2=C1OC(C(C2=O)C)C)O)CC=C(C)C)OC,"InChI=1S/C23H32O6/c1-7-8-15(11-17(24)25)18-22(28-6)16(10-9-12(2)3)21(27)19-20(26)13(4)14(5)29-23(18)19/h9,13-15,27H,7-8,10-11H2,1-6H3,(H,24,25)",UDVTWMLZUGXNQM-UHFFFAOYSA-N,C23H32O6,404.2199,DTXSID30904840,DTXSID30904840,Compound_7813,Spectra_7813
7814,NULL,CAS_RN: NULL,O-Feruloylquinate,COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)O)O)O)O,"InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15?,17?/m1/s1",VTMFDSJJVNQXLT-XQCMRRNBSA-N,C17H20O9,368.1107,-,-,Compound_7814,Spectra_7814
7815,56684-87-8,CAS_RN: 56684-87-8,Batatasin III,COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O,"InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3",VYQXIUVIYICVCM-UHFFFAOYSA-N,C15H16O3,244.1099,DTXSID00904195,DTXSID00904195,Compound_7815,Spectra_7815
7816,NULL,CAS_RN: NULL,"methyl (E)-3-[18-acetyloxy-7-(furan-3-yl)-17-hydroxy-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate",CC(=O)OC1C(C2C(OCC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)/C=C/C(=O)OC)(C)C)O,"InChI=1S/C29H36O10/c1-15(30)37-22-19(32)20-25(2,3)36-14-28(20,11-8-18(31)34-6)17-7-10-26(4)21(16-9-12-35-13-16)38-24(33)23-29(26,39-23)27(17,22)5/h8-9,11-13,17,19-23,32H,7,10,14H2,1-6H3/b11-8+",XWOZTQQJYJMHSX-DHZHZOJOSA-N,C29H36O10,544.2308,-,-,Compound_7816,Spectra_7816
7817,105364-56-5,CAS_RN: 105364-56-5,"2-Furanpropanoic acid, 2,5-dihydro-4-hydroxy-5-oxo-3-phenyl-, (+-)-",C1=CC=C(C=C1)C2=C(C(=O)OC2CCC(=O)O)O,"InChI=1S/C13H12O5/c14-10(15)7-6-9-11(12(16)13(17)18-9)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,14,15)",PPZVSYXNLXFYAD-UHFFFAOYSA-N,C13H12O5,248.0685,DTXSID20909465,DTXSID20909465,Compound_7817,Spectra_7817
7818,66583-56-0,CAS_RN: 66583-56-0,Baliospermin,CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C,"InChI=1S/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3/t20-,21+,23-,24-,26+,27-,29+,30+,31+,32-/m1/s1",JGUYJMIAKPTIAH-MTAILJIJSA-N,C32H50O8,562.3506,DTXSID90331714,DTXSID90331714,Compound_7818,Spectra_7818
7819,NULL,CAS_RN: NULL,Terpestacin,C/C/1=C\CC/C(=C/C[C@]2([C@H](C/C=C(/[C@H](CC1)O)\C)C(=C(C2=O)O)[C@H](C)CO)C)/C,"InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1",UTGBBPSEQPITLF-IXRUDUFRSA-N,C25H38O4,402.2770,-,-,Compound_7819,Spectra_7819
7820,NULL,CAS_RN: NULL,"1,9b-Dihydroxy-6,6,9a-trimethyl-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-3(1H)-one",CC1(CCCC2(C1CC=C3C2(C(OC3=O)O)O)C)C,"InChI=1S/C15H22O4/c1-13(2)7-4-8-14(3)10(13)6-5-9-11(16)19-12(17)15(9,14)18/h5,10,12,17-18H,4,6-8H2,1-3H3",XLGNZQXMDVSKOV-UHFFFAOYSA-N,C15H22O4,266.1518,-,-,Compound_7820,Spectra_7820
7821,16929-37-6,CAS_RN: 16929-37-6,3-[(1-Carboxyvinyl)oxy]benzoic acid,C=C(C(=O)O)OC1=CC=CC(=C1)C(=O)O,"InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)",HGVAHYJMDVROLE-UHFFFAOYSA-N,C10H8O5,208.0372,DTXSID30635905,DTXSID30635905,Compound_7821,Spectra_7821
7822,NULL,CAS_RN: NULL,2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside,CC(CC(=O)O)(CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OCCC2=CC=CC=C2)CO)O)O,"InChI=1S/C20H28O10/c1-20(27,9-14(22)23)10-15(24)30-18-16(25)13(11-21)29-19(17(18)26)28-8-7-12-5-3-2-4-6-12/h2-6,13,16-19,21,25-27H,7-11H2,1H3,(H,22,23)/t13-,16-,17-,18+,19-,20?/m1/s1",WGMNBGJQXOIVGA-HJVQXQJGSA-N,C20H28O10,428.1682,-,-,Compound_7822,Spectra_7822
7823,NULL,CAS_RN: NULL,"2-[(2R,4aS,8S,8aS)-8-{2-[(4aS,7R,8aR)-7-(1-Carboxyvinyl)-1-hydroxy-4a-methyl-2-oxo-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}-4a-methyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydro-2-naphthalenyl]acrylic \u000d\u000aacid",C[C@@]12CC[C@H](C[C@H]1[C@@H](C(=O)C=C2)CCC3([C@@H]4C[C@@H](CC[C@]4(C=CC3=O)C)C(=C)C(=O)O)O)C(=C)C(=O)O,"InChI=1S/C30H38O7/c1-17(26(33)34)19-5-10-28(3)12-8-23(31)21(22(28)15-19)7-14-30(37)24-16-20(18(2)27(35)36)6-11-29(24,4)13-9-25(30)32/h8-9,12-13,19-22,24,37H,1-2,5-7,10-11,14-16H2,3-4H3,(H,33,34)(H,35,36)/t19-,20-,21+,22+,24-,28+,29+,30?/m1/s1",BSSWIRVAMSGQMG-RTTXQYISSA-N,C30H38O7,510.2618,-,-,Compound_7823,Spectra_7823
7824,NULL,CAS_RN: NULL,"7-Acetyl-3,6-dihydroxy-8-methyl-tetralone",CC1=C2C(=CC(=C1C(=O)C)O)CC(CC2=O)O,"InChI=1S/C13H14O4/c1-6-12(7(2)14)10(16)4-8-3-9(15)5-11(17)13(6)8/h4,9,15-16H,3,5H2,1-2H3",ODXUROYZJHIZHE-UHFFFAOYSA-N,C13H14O4,234.0892,-,-,Compound_7824,Spectra_7824
7825,NULL,CAS_RN: NULL,"3,9-Dihydroxy-2-prenylpterocarpan",CC(=CCC1=C(C=C2C(=C1)C3C(CO2)C4=C(O3)C=C(C=C4)O)O)C,"InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3",CYXCYFYWIZXENQ-UHFFFAOYSA-N,C20H20O4,324.1362,-,-,Compound_7825,Spectra_7825
7826,79950-85-9,CAS_RN: 79950-85-9,Sorbicillin,C/C=C/C=C/C(=O)C1=CC(=C(C(=C1O)C)O)C,"InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-8,16-17H,1-3H3/b5-4+,7-6+",RKKPUBAAIGFXOG-YTXTXJHMSA-N,C14H16O3,232.1099,-,-,Compound_7826,Spectra_7826
7827,NULL,CAS_RN: NULL,"7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-heptanyl acetate",CC(=O)OC(CCCCC1=CC(=C(C=C1)O)O)CCC2=CC=C(C=C2)O,"InChI=1S/C21H26O5/c1-15(22)26-19(12-8-16-6-10-18(23)11-7-16)5-3-2-4-17-9-13-20(24)21(25)14-17/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3",HLPXMGYELYMAQM-UHFFFAOYSA-N,C21H26O5,358.1780,-,-,Compound_7827,Spectra_7827
7828,486-64-6,CAS_RN: 486-64-6,Vasicinone,C1CN2C(=NC3=CC=CC=C3C2=O)C1O,"InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2",SDIVYZXRQHWCKF-UHFFFAOYSA-N,C11H10N2O2,202.0742,-,-,Compound_7828,Spectra_7828
7829,NULL,CAS_RN: NULL,"(1R,3R,6R,8S,9R,11R,12R,13S,16R)-6,9,12,17-Tetrahydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadecane-5,15,18-trione",C[C@H]1C(=O)O[C@@H]2C1([C@@]34C(=O)OC5[C@]3([C@H]2O)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6+,7-,8-,9-,10?,11-,15-,17?,18+,19?,20+/m0/s1",AMOGMTLMADGEOQ-JQNOTFQJSA-N,C20H24O11,440.1319,-,-,Compound_7829,Spectra_7829
7830,NULL,CAS_RN: NULL,Methyl 3-phenyl-2-(phenylformamido)propanoate,COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2,"InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)",BRQQPHKRRCUYLA-UHFFFAOYSA-N,C17H17NO3,283.1208,-,-,Compound_7830,Spectra_7830
7831,NULL,CAS_RN: NULL,"1,3-Dihydroxy-1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methyl-2-butanyl 3-methylbutanoate",CC(C)CC(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O,"InChI=1S/C20H26O7/c1-11(2)8-17(22)27-19(20(3,4)24)18(23)13-9-12-6-7-16(21)26-14(12)10-15(13)25-5/h6-7,9-11,18-19,23-24H,8H2,1-5H3",GMMHQFAVUZIMEL-UHFFFAOYSA-N,C20H26O7,378.1679,-,-,Compound_7831,Spectra_7831
7832,NULL,CAS_RN: NULL,Nimbidiol,C[C@]12CCCC(C1CC(=O)C3=CC(=C(C=C23)O)O)(C)C,"InChI=1S/C17H22O3/c1-16(2)5-4-6-17(3)11-8-14(20)13(19)7-10(11)12(18)9-15(16)17/h7-8,15,19-20H,4-6,9H2,1-3H3/t15?,17-/m1/s1",JMBKXUYCBVKSSY-OMOCHNIRSA-N,C17H22O3,274.1569,-,-,Compound_7832,Spectra_7832
7833,101140-06-1,CAS_RN: 101140-06-1,"3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one",C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O,"InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H",IQAMTZLKUHMPPE-UHFFFAOYSA-N,C30H18O10,538.0900,-,-,Compound_7833,Spectra_7833
7834,NULL,CAS_RN: NULL,"1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid",C[C@@]12CC[C@H]3[C@]([C@H](CC(=O)[C@@]3([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)CO,"InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-27(4)18(19(30)16-25)7-8-21-28(27,5)10-9-20-26(3,17-31)22(32)15-23(33)29(20,21)6/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22-,26-,27+,28+,29-,30-/m0/s1",BYWZDPHXZQSASO-DLRRJOOFSA-N,C30H46O5,486.3345,-,-,Compound_7834,Spectra_7834
7835,NULL,CAS_RN: NULL,"(2S,3S)-2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4-dihydroxy-2-methylbutanoic acid",C[C@]([C@H](CO)O)(C(=O)O)OC(=O)/C=C/C1=CC(=C(C=C1)O)O,"InChI=1S/C14H16O8/c1-14(13(20)21,11(18)7-15)22-12(19)5-3-8-2-4-9(16)10(17)6-8/h2-6,11,15-18H,7H2,1H3,(H,20,21)/b5-3+/t11-,14-/m0/s1",VFNQXFLXWICPJF-ACIZLPDLSA-N,C14H16O8,312.0845,-,-,Compound_7835,Spectra_7835
7836,NULL,CAS_RN: NULL,"6'-Methoxy-2'-methyl-3',4',6,8-tetrahydro-2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinoline]-7',8-diol 2'-oxide",C[N+]1(CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)O)OC)[O-],"InChI=1S/C20H21NO6/c1-21(24)6-5-11-7-16(25-2)14(22)8-13(11)20(21)9-12-3-4-15-18(27-10-26-15)17(12)19(20)23/h3-4,7-8,19,22-23H,5-6,9-10H2,1-2H3",GIGLNPLPIFRSFH-UHFFFAOYSA-N,C20H21NO6,371.1369,-,-,Compound_7836,Spectra_7836
7837,NULL,CAS_RN: NULL,graveolide,C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2,"InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1",DCKYPAZZUYXYTC-SCGWIAOYSA-N,C15H20O3,248.1412,-,-,Compound_7837,Spectra_7837
7838,NULL,CAS_RN: NULL,"(5S,6Z,10E,11aR)-5-acetoxy-6,10-bis(hydroxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-methylbutanoate",CCC(C(OC1([H])C([C@@](O2)([H])/C([H])=C(CO)\CC/C([H])=C([C@]1([H])OC(C)=O)/CO)([H])C(C2=O)=C)=O)([H])C,"InChI=1S/C22H30O8/c1-5-12(2)21(26)30-20-18-13(3)22(27)29-17(18)9-15(10-23)7-6-8-16(11-24)19(20)28-14(4)25/h8-9,12,17-20,23-24H,3,5-7,10-11H2,1-2,4H3/b15-9+,16-8-/t12?,17-,18?,19+,20?/m1/s1",LQQVURUBFJKELJ-CEARHRSJSA-N,C22H30O8,422.1941,-,-,Compound_7838,Spectra_7838
7839,52247-80-0,CAS_RN: 52247-80-0,"(5S,6S)-5-Hydroxy-4-methoxy-6-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyran-2-one",COC1=CC(=O)O[C@H]([C@@H]1O)/C=C/C2=CC=CC=C2,"InChI=1S/C14H14O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-9,11,14,16H,1H3/b8-7+/t11-,14-/m0/s1",UDDKTZFKFIZQAW-XNHDODSBSA-N,C14H14O4,246.0892,-,-,Compound_7839,Spectra_7839
7840,205114-66-5,CAS_RN: 205114-66-5,Cimicifugic acid B,COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O,"InChI=1S/C21H20O11/c1-31-16-6-3-11(8-15(16)24)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-2-5-13(22)14(23)9-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1",YVHLLZXSGPDXOA-ZHBFVYIWSA-N,C21H20O11,448.1006,-,-,Compound_7840,Spectra_7840
7841,NULL,CAS_RN: NULL,"(1S,5R,6S)-5-Acetoxy-3-(hydroxymethyl)-6-isopropyl-4-oxo-2-cyclohexen-1-yl (2E)-2-methyl-2-butenoate",C/C=C(\C)/C(=O)O[C@H]1C=C(C(=O)[C@@H]([C@H]1C(C)C)OC(=O)C)CO,"InChI=1S/C17H24O6/c1-6-10(4)17(21)23-13-7-12(8-18)15(20)16(22-11(5)19)14(13)9(2)3/h6-7,9,13-14,16,18H,8H2,1-5H3/b10-6+/t13-,14-,16+/m0/s1",RCCXCTSYJHNSRE-KOPIJTNESA-N,C17H24O6,324.1573,-,-,Compound_7841,Spectra_7841
7842,119875-24-0,CAS_RN: 119875-24-0,"3,12-Dihydroxy-13-methoxypodocarpa-8,11,13-trien-7-one",CC1(C(CCC2(C1CC(=O)C3=CC(=C(C=C32)O)OC)C)O)C,"InChI=1S/C18H24O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15-16,20-21H,5-6,9H2,1-4H3",JKTSDLANZJEZMK-UHFFFAOYSA-N,C18H24O4,304.1675,-,-,Compound_7842,Spectra_7842
7843,NULL,CAS_RN: NULL,"Methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(3-furyl)-7-hydroxy-6a,10b-dimethyl-4-oxo-1,4,4a,5,6,6a,7,10,10a,10b-decahydro-2H-benzo[f]isochromene-7-carboxylate",C[C@@]12CC[C@@H]3C(=O)O[C@@H](C[C@@]3([C@H]1CC=C[C@@]2(C(=O)OC)O)C)C4=COC=C4,"InChI=1S/C21H26O6/c1-19-11-15(13-7-10-26-12-13)27-17(22)14(19)6-9-20(2)16(19)5-4-8-21(20,24)18(23)25-3/h4,7-8,10,12,14-16,24H,5-6,9,11H2,1-3H3/t14-,15+,16-,19+,20-,21+/m1/s1",WWNYZTBMVRRLJM-GOLBOHCDSA-N,C21H26O6,374.1729,-,-,Compound_7843,Spectra_7843
7844,NULL,CAS_RN: NULL,"2-({[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}sulfinyl)-1-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethanone",CC1=CC=C(C=C1)C2=NC(=C(O2)C)CS(=O)CC(=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F,"InChI=1S/C25H26F3N3O3S/c1-17-6-8-19(9-7-17)24-29-22(18(2)34-24)15-35(33)16-23(32)31-12-10-30(11-13-31)21-5-3-4-20(14-21)25(26,27)28/h3-9,14H,10-13,15-16H2,1-2H3",DKJZHZSCKJFEET-UHFFFAOYSA-N,C25H26F3N3O3S,505.1647,-,-,Compound_7844,Spectra_7844
7845,NULL,CAS_RN: NULL,"(1aR,2E,4aR,6S,7S,7aR,8R,11aS)-1,1,3,6-Tetramethyl-9-methylene-4-oxo-1,1a,4,5,6,7,7a,8,9,10,11,11a-dodecahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulene-4a,7,8-triyl triacetate",C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)OC(=O)C)OC(=O)C,"InChI=1S/C26H36O7/c1-13-9-10-19-20(25(19,7)8)11-14(2)24(30)26(33-18(6)29)12-15(3)23(32-17(5)28)21(26)22(13)31-16(4)27/h11,15,19-23H,1,9-10,12H2,2-8H3/b14-11+/t15-,19-,20+,21-,22-,23-,26+/m0/s1",WFMPZQDIRPRCNA-PNWNLVJFSA-N,C26H36O7,460.2461,-,-,Compound_7845,Spectra_7845
7846,4880-88-0,CAS_RN: 4880-88-0,Vinburnine,CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2,"InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1",WYJAPUKIYAZSEM-MOPGFXCFSA-N,C19H22N2O,294.1732,DTXSID6045119,DTXSID6045119,Compound_7846,Spectra_7846
7847,NULL,CAS_RN: NULL,"(3beta,9xi)-3,14-Dihydroxycarda-5,20(22)-dienolide",C[C@]12CCC3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC=C5[C@@]3(CC[C@@H](C5)O)C,"InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h3,11,16-19,24,26H,4-10,12-13H2,1-2H3/t16-,17+,18?,19+,21-,22+,23-/m0/s1",ZICGJBPBLVXOBM-XDZGWQDMSA-N,C23H32O4,372.2301,-,-,Compound_7847,Spectra_7847
7848,NULL,CAS_RN: NULL,"(1S,4aS,5R)-5-[2-(3-Furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid",C[C@@]12CCC[C@](C1CCC(=C)[C@H]2CCC3=COC=C3)(C)C(=O)O,"InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17?,19+,20+/m1/s1",ZQHJXKYYELWEOK-RNHVSHAASA-N,C20H28O3,316.2038,-,-,Compound_7848,Spectra_7848
7849,NULL,CAS_RN: NULL,"(E)-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one",C1=CC(=CC=C1CC/C=C/C(=O)CCC2=CC=C(C=C2)O)O,"InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h2,4-6,8-9,11-14,21-22H,1,3,7,10H2/b4-2+",GIKJADRKBZHVCY-DUXPYHPUSA-N,C19H20O3,296.1412,-,-,Compound_7849,Spectra_7849
7850,NULL,CAS_RN: NULL,"(9aR,9bS)-9a-Hydroxy-6,9-dimethyl-3-methylene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione",CC1=C2C(=O)C=C([C@@]2([C@@H]3C(CC1)C(=C)C(=O)O3)O)C,"InChI=1S/C15H16O4/c1-7-4-5-10-9(3)14(17)19-13(10)15(18)8(2)6-11(16)12(7)15/h6,10,13,18H,3-5H2,1-2H3/t10?,13-,15+/m0/s1",YHDASZCBNPALIL-HQPFYNDMSA-N,C15H16O4,260.1049,-,-,Compound_7850,Spectra_7850
7851,520-33-2,CAS_RN: 520-33-2,Eriodictyol 4'-monomethyl ether,COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3",AIONOLUJZLIMTK-UHFFFAOYSA-N,C16H14O6,302.0790,DTXSID80274404,DTXSID80274404,Compound_7851,Spectra_7851
7852,NULL,CAS_RN: NULL,Toosendanin,CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@H]([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C)O)O,"InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1",NAHTXVIXCMUDLF-RFNFAWMESA-N,C30H38O11,574.2414,-,-,Compound_7852,Spectra_7852
7853,1486-70-0,CAS_RN: 1486-70-0,3-O-Methylquercetin,COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O,"InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3",WEPBGSIAWZTEJR-UHFFFAOYSA-N,C16H12O7,316.0583,DTXSID20164032,DTXSID20164032,Compound_7853,Spectra_7853
7854,NULL,CAS_RN: NULL,"5-[2-(3-Furyl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid",CC1CC(C2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)C)O,"InChI=1S/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)",XWKYXEIGWQYOCY-UHFFFAOYSA-N,C20H28O4,332.1988,-,-,Compound_7854,Spectra_7854
7855,NULL,CAS_RN: NULL,"9-({3-Methyl-3-[(4-methyl-5-oxo-2,5-dihydro-2-furanyl)methyl]-2-oxiranyl}methoxy)-7H-furo[3,2-g]chromen-7-one",CC1=CC(OC1=O)CC2(C(O2)COC3=C4C(=CC5=C3OC=C5)C=CC(=O)O4)C,"InChI=1S/C21H18O7/c1-11-7-14(26-20(11)23)9-21(2)15(28-21)10-25-19-17-13(5-6-24-17)8-12-3-4-16(22)27-18(12)19/h3-8,14-15H,9-10H2,1-2H3",CISFAPDYRQPRCZ-UHFFFAOYSA-N,C21H18O7,382.1053,-,-,Compound_7855,Spectra_7855
7856,NULL,CAS_RN: NULL,6-Hydroxyrotenone,CC(=C)C1CC2=C(O1)C=CC3=C2OC4C(C3=O)C5=CC(=C(C=C5OC4O)OC)OC,"InChI=1S/C23H22O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15,19,22-23,25H,1,8H2,2-4H3",OFLJOIFZMITSOL-UHFFFAOYSA-N,C23H22O7,410.1366,-,-,Compound_7856,Spectra_7856
7857,NULL,CAS_RN: NULL,Isotaxiresinol,COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O,"InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1",GQLVRVYXAHDDLB-PJFSTRORSA-N,C19H22O6,346.1416,-,-,Compound_7857,Spectra_7857
7858,548-04-9,CAS_RN: 548-04-9,"5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione",CC1=CC(=C2C3=C1C4=C5C(=C(C=C4C)O)C(=O)C6=C(C=C(C7=C6C5=C3C8=C7C(=CC(=C8C2=O)O)O)O)O)O,"InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3",BTXNYTINYBABQR-UHFFFAOYSA-N,C30H16O8,504.0845,DTXSID40203270,DTXSID40203270,Compound_7858,Spectra_7858
7859,NULL,CAS_RN: NULL,"5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid",CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO,"InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)",PHKSUFCCGLWIMC-UHFFFAOYSA-N,C20H28O4,332.1988,-,-,Compound_7859,Spectra_7859
7860,NULL,CAS_RN: NULL,"5,7-Dihydroxy-4-(4-methoxyphenyl)-2-chromanone",COC1=CC=C(C=C1)C2CC(=O)OC3=CC(=CC(=C23)O)O,"InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-15(19)21-14-7-10(17)6-13(18)16(12)14/h2-7,12,17-18H,8H2,1H3",OKBWVJGQTFYYQA-UHFFFAOYSA-N,C16H14O5,286.0841,-,-,Compound_7860,Spectra_7860
7861,7432-28-2,CAS_RN: 7432-28-2,Schizandrin,C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC)OC)OC,"InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1",YEFOAORQXAOVJQ-RZFZLAGVSA-N,C24H32O7,432.2148,-,-,Compound_7861,Spectra_7861
7862,NULL,CAS_RN: NULL,"9-Methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one",CC1(C=CC2=C(O1)C3=C(C=CC(=C3)OC)NC2=O)C,"InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17)",IXRKDGGGFFCRIR-UHFFFAOYSA-N,C15H15NO3,257.1052,-,-,Compound_7862,Spectra_7862
7863,6895-45-0,CAS_RN: 6895-45-0,"Eudesma-3,11(13)-dien-12-oic acid, 1beta,6alpha-dihydroxy-, gamma-lactone",CC1=CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)O,"InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3",PLSSEPIRACGCBO-UHFFFAOYSA-N,C15H20O3,248.1412,-,-,Compound_7863,Spectra_7863
7864,NULL,CAS_RN: NULL,"(4S,4aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one",CC1=CC(=O)C2[C@@]([C@H]1CC[C@@](C)(C=C)O)(CCCC2(C)C)C,"InChI=1S/C20H32O2/c1-7-19(5,22)12-9-15-14(2)13-16(21)17-18(3,4)10-8-11-20(15,17)6/h7,13,15,17,22H,1,8-12H2,2-6H3/t15-,17?,19+,20+/m0/s1",SGKBPTZDIUXCMW-BCMWCWJPSA-N,C20H32O2,304.2402,-,-,Compound_7864,Spectra_7864
7865,NULL,CAS_RN: NULL,"(2a'R,3R,3'R,5'R,8'S,9a'R)-5-(3-Furyl)-3',8'-dihydroxy-9a'-(hydroxymethyl)-5'-methyloctahydro-3'H,6a'H-spiro[furan-3,6'-naphtho[1,8a-b]oxet]-2-one",C[C@@H]1C[C@H]([C@@]23CO[C@@]2(C[C@H](CC3[C@@]14CC(OC4=O)C5=COC=C5)O)CO)O,"InChI=1S/C20H26O7/c1-11-4-16(23)20-10-26-18(20,9-21)6-13(22)5-15(20)19(11)7-14(27-17(19)24)12-2-3-25-8-12/h2-3,8,11,13-16,21-23H,4-7,9-10H2,1H3/t11-,13+,14?,15?,16-,18+,19-,20+/m1/s1",PEEGIHKIWQFTKW-PWEDHXQCSA-N,C20H26O7,378.1679,-,-,Compound_7865,Spectra_7865
7866,NULL,CAS_RN: NULL,"(1S,3R,6R,8S,10R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@]34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17?,18?,19-,20+/m1/s1",SQOJOAFXDQDRGF-PZUWYFRNSA-N,C20H24O10,424.1369,-,-,Compound_7866,Spectra_7866
7867,NULL,CAS_RN: NULL,"(2R)-5-Methoxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one",CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C[C@@H](O3)C4=CC=CC=C4)C,"InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3/t16-/m1/s1",ITOTUSMHIQFNHJ-MRXNPFEDSA-N,C21H20O4,336.1362,-,-,Compound_7867,Spectra_7867
7868,NULL,CAS_RN: NULL,"(1S,4aR,5S)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid",C/C(=C\C(=O)OC)/CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)O)C,"InChI=1S/C21H32O4/c1-14(13-18(22)25-5)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24/h13,16-17H,2,6-12H2,1,3-5H3,(H,23,24)/b14-13+/t16-,17?,20+,21-/m0/s1",AKIRMBMADXTLAC-BMXXHOQXSA-N,C21H32O4,348.2301,-,-,Compound_7868,Spectra_7868
7869,NULL,CAS_RN: NULL,"(2'R,3R,4'R,4a'R,5S,8a'S)-5-(3-Furyl)-4'-hydroxy-4a',5'-bis(hydroxymethyl)-2'-methyl-3',4,4',4a',5,7',8',8a'-octahydro-2'H-spiro[furan-3,1'-naphthalen]-2-one",C[C@@H]1C[C@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC=C2CO)CO)O,"InChI=1S/C20H26O6/c1-12-7-17(23)20(11-22)14(9-21)3-2-4-16(20)19(12)8-15(26-18(19)24)13-5-6-25-10-13/h3,5-6,10,12,15-17,21-23H,2,4,7-9,11H2,1H3/t12-,15+,16-,17-,19-,20+/m1/s1",GLNIOASGXMEGTM-LTPBQMFOSA-N,C20H26O6,362.1729,-,-,Compound_7869,Spectra_7869
7870,NULL,CAS_RN: NULL,"6,18,19-Trihydroxytrachyloban-2-one",CC12CC(=O)CC(C1C(CC34C2CC5C(C3)C5(C4)C)O)(CO)CO,"InChI=1S/C20H30O4/c1-17-4-11(23)5-20(9-21,10-22)16(17)14(24)7-19-6-13-12(3-15(17)19)18(13,2)8-19/h12-16,21-22,24H,3-10H2,1-2H3",WTOYNGQRGOLPNU-UHFFFAOYSA-N,C20H30O4,334.2144,-,-,Compound_7870,Spectra_7870
7871,NULL,CAS_RN: NULL,"(2a'R,3R,3'R,5R,5'R,6a'S,9a'R)-5-(3-Furyl)-3'-hydroxy-9a'-(hydroxymethyl)-5'-methyloctahydro-3'H,6a'H-spiro[furan-3,6'-naphtho[1,8a-b]oxet]-2-one",C[C@@H]1C[C@H]([C@@]23CO[C@@]2(CCC[C@@H]3[C@@]14C[C@@H](OC4=O)C5=COC=C5)CO)O,"InChI=1S/C20H26O6/c1-12-7-16(22)20-11-25-18(20,10-21)5-2-3-15(20)19(12)8-14(26-17(19)23)13-4-6-24-9-13/h4,6,9,12,14-16,21-22H,2-3,5,7-8,10-11H2,1H3/t12-,14-,15-,16-,18+,19-,20+/m1/s1",BWDPEGUHIBSSSY-PMKVJAKQSA-N,C20H26O6,362.1729,-,-,Compound_7871,Spectra_7871
7872,NULL,CAS_RN: NULL,"[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate",CC1=C(C(CCC1)(C)C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC3C(C(C(CO3)O)O)O)O)O)O,"InChI=1S/C21H34O11/c1-9-5-4-6-21(2,3)12(9)18(28)32-20-17(27)15(25)14(24)11(31-20)8-30-19-16(26)13(23)10(22)7-29-19/h10-11,13-17,19-20,22-27H,4-8H2,1-3H3/t10?,11-,13?,14-,15+,16?,17-,19?,20+/m1/s1",JGMROMZJBQKIDK-RHDZYIEMSA-N,C21H34O11,462.2101,-,-,Compound_7872,Spectra_7872
7873,NULL,CAS_RN: NULL,"4-[5-(3,4-Dimethoxyphenyl)-3,4-dimethyltetrahydro-2-furanyl]phenol",CC1C(C(OC1C2=CC=C(C=C2)O)C3=CC(=C(C=C3)OC)OC)C,"InChI=1S/C20H24O4/c1-12-13(2)20(15-7-10-17(22-3)18(11-15)23-4)24-19(12)14-5-8-16(21)9-6-14/h5-13,19-21H,1-4H3",XCRBJSLPMIXFOO-UHFFFAOYSA-N,C20H24O4,328.1675,-,-,Compound_7873,Spectra_7873
7874,6633-43-8,CAS_RN: 6633-43-8,Maesopsin,C1=CC(=CC=C1CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,"InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,16-18,20H,7H2",LOFYFDPXORJJEE-UHFFFAOYSA-N,C15H12O6,288.0634,DTXSID90975298,DTXSID90975298,Compound_7874,Spectra_7874
7875,NULL,CAS_RN: NULL,"3a-(3,4-Dimethoxyphenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-6H-indol-6-one",CN1CCC2(C1=CC(=O)CC2)C3=CC(=C(C=C3)OC)OC,"InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10-11H,6-9H2,1-3H3",XPUOZJJNPJXFTD-UHFFFAOYSA-N,C17H21NO3,287.1521,-,-,Compound_7875,Spectra_7875
7876,NULL,CAS_RN: NULL,"3-(2,6-Dihydroxyphenyl)-4-hydroxy-6-methyl-2-benzofuran-1(3H)-one",CC1=CC(=C2C(OC(=O)C2=C1)C3=C(C=CC=C3O)O)O,"InChI=1S/C15H12O5/c1-7-5-8-12(11(18)6-7)14(20-15(8)19)13-9(16)3-2-4-10(13)17/h2-6,14,16-18H,1H3",GYCHRCQMZRMPJA-UHFFFAOYSA-N,C15H12O5,272.0685,-,-,Compound_7876,Spectra_7876
7877,NULL,CAS_RN: NULL,Villosinol,CC(=C)C1CC2=C3C(=C(C=C2O1)O)C(=O)C4(C(O3)COC5=CC(=C(C=C54)OC)OC)O,"InChI=1S/C23H22O8/c1-10(2)14-5-11-15(30-14)7-13(24)20-21(11)31-19-9-29-16-8-18(28-4)17(27-3)6-12(16)23(19,26)22(20)25/h6-8,14,19,24,26H,1,5,9H2,2-4H3",JCJPVNDLAAXNEX-UHFFFAOYSA-N,C23H22O8,426.1315,-,-,Compound_7877,Spectra_7877
7878,NULL,CAS_RN: NULL,"(1R,3R,4R,4aS)-4-Hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenyl acetate",C[C@@H]1C[C@H](C2[C@@]([C@]1(CCC3=CC(=O)OC3)O)(CCCC2(C)C)C)OC(=O)C,"InChI=1S/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19?,21+,22-/m1/s1",FBWWXAGANVJTLU-BKFIFAIMSA-N,C22H34O5,378.2406,-,-,Compound_7878,Spectra_7878
7879,14534-61-3,CAS_RN: 14534-61-3,"3,4-Dicaffeoylquinic acid",C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1",UFCLZKMFXSILNL-PSEXTPKNSA-N,C25H24O12,516.1268,-,-,Compound_7879,Spectra_7879
7880,NULL,CAS_RN: NULL,"(6alpha)-11,12-Dihydroxy-6,20-epoxyabieta-8(14),9(11),12-triene-7,20-dione",CC(C)C1=C(C(=C2C(=C1)C(=O)[C@H]3C4C2(CCCC4(C)C)C(=O)O3)O)O,"InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17,21,23H,5-7H2,1-4H3/t16-,17?,20?/m0/s1",SWVDNEGGBBYXGS-VXESANQCSA-N,C20H24O5,344.1624,-,-,Compound_7880,Spectra_7880
7881,574-84-5,CAS_RN: 574-84-5,Fraxetin,COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O,"InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3",HAVWRBANWNTOJX-UHFFFAOYSA-N,C10H8O5,208.0372,DTXSID00205992,DTXSID00205992,Compound_7881,Spectra_7881
7882,NULL,CAS_RN: NULL,"(2E)-3-(4-Acetoxy-2,3-dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl)acrylic acid",CC(=O)OC1C2C(CCCC2(C(C(C1O)(C)O)/C=C/C(=O)O)C)(C)C,"InChI=1S/C19H30O6/c1-11(20)25-14-15-17(2,3)9-6-10-18(15,4)12(7-8-13(21)22)19(5,24)16(14)23/h7-8,12,14-16,23-24H,6,9-10H2,1-5H3,(H,21,22)/b8-7+",OZESVNMBZAEFCX-BQYQJAHWSA-N,C19H30O6,354.2042,-,-,Compound_7882,Spectra_7882
7883,328-75-6,CAS_RN: 328-75-6,Dihydromethysticin,COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3,"InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1",RSIWXFIBHXYNFM-NSHDSACASA-N,C15H16O5,276.0998,-,-,Compound_7883,Spectra_7883
7884,NULL,CAS_RN: NULL,"4a,7b-Dihydroxy-3-(hydroxymethyl)-9a-(isobutyryloxy)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E)-2-methyl-2-butenoate",C/C=C(\C)/C(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C(C)C)O)C,"InChI=1S/C29H40O8/c1-9-15(4)25(33)36-23-17(6)28(35)19(21-26(7,8)29(21,23)37-24(32)14(2)3)11-18(13-30)12-27(34)20(28)10-16(5)22(27)31/h9-11,14,17,19-21,23,30,34-35H,12-13H2,1-8H3/b15-9+",MVWXLRYZCZSBKW-OQLLNIDSSA-N,C29H40O8,516.2723,-,-,Compound_7884,Spectra_7884
7885,NULL,CAS_RN: NULL,"5-[(1S,2R,4aR)-5-(Hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid",C[C@@H]1CC[C@@]2(C([C@@]1(C)CCC(C)CC(=O)O)CCC=C2CO)C,"InChI=1S/C20H34O3/c1-14(12-18(22)23)8-10-19(3)15(2)9-11-20(4)16(13-21)6-5-7-17(19)20/h6,14-15,17,21H,5,7-13H2,1-4H3,(H,22,23)/t14?,15-,17?,19+,20+/m1/s1",FVXAJZRADGVLQM-FVUCEDHYSA-N,C20H34O3,322.2508,-,-,Compound_7885,Spectra_7885
7886,NULL,CAS_RN: NULL,"(1S,12S,14R)-8-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol",CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C3C(=CC(=C4)OC)C1)O,"InChI=1S/C17H21NO3/c1-18-6-5-17-4-3-12(19)8-15(17)21-14-9-13(20-2)7-11(10-18)16(14)17/h3-4,7,9,12,15,19H,5-6,8,10H2,1-2H3/t12-,15-,17-/m0/s1",CBEUVCFNXNEQHY-NUTKFTJISA-N,C17H21NO3,287.1521,-,-,Compound_7886,Spectra_7886
7887,1675-54-3,CAS_RN: 1675-54-3,Bisphenol A diglycidyl ether,CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4,"InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3",LCFVJGUPQDGYKZ-UHFFFAOYSA-N,C21H24O4,340.1675,DTXSID6024624,DTXSID6024624,Compound_7887,Spectra_7887
7888,NULL,CAS_RN: NULL,"8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol",COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O,"InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3",OGFXBIXJCWAUCH-UHFFFAOYSA-N,C20H24O6,360.1573,-,-,Compound_7888,Spectra_7888
7889,2425-79-8,CAS_RN: 2425-79-8,"1,4-Butanediol diglycidyl ether",C1C(O1)COCCCCOCC2CO2,"InChI=1S/C10H18O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h9-10H,1-8H2",SHKUUQIDMUMQQK-UHFFFAOYSA-N,C10H18O4,202.1205,DTXSID7024667,DTXSID7024667,Compound_7889,Spectra_7889
7890,2495-37-6,CAS_RN: 2495-37-6,Benzyl methacrylate,CC(=C)C(=O)OCC1=CC=CC=C1,"InChI=1S/C11H12O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3",AOJOEFVRHOZDFN-UHFFFAOYSA-N,C11H12O2,176.0837,DTXSID0022193,DTXSID0022193,Compound_7890,Spectra_7890
7891,4098-71-9,CAS_RN: 4098-71-9,Isophorone diisocyanate,CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C,"InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3",NIMLQBUJDJZYEJ-UHFFFAOYSA-N,C12H18N2O2,222.1368,DTXSID0023826,DTXSID0023826,Compound_7891,Spectra_7891
7892,5124-30-1,CAS_RN: 5124-30-1,"Cyclohexane, 1,1'-methylenebis[4-isocyanato-",C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O,"InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2",KORSJDCBLAPZEQ-UHFFFAOYSA-N,C15H22N2O2,262.1681,DTXSID3027588,DTXSID3027588,Compound_7892,Spectra_7892
7893,6846-50-0,CAS_RN: 6846-50-0,"2,2,4-Trimethyl-1,3-pentanediol diisobutyrate",CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C,"InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3",OMVSWZDEEGIJJI-UHFFFAOYSA-N,C16H30O4,286.2144,DTXSID1027635,DTXSID1027635,Compound_7893,Spectra_7893
7894,23385-00-4,CAS_RN: 23385-00-4,Propylene glycol dilaurate,CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCC,"InChI=1S/C27H52O4/c1-4-6-8-10-12-14-16-18-20-22-26(28)30-24-25(3)31-27(29)23-21-19-17-15-13-11-9-7-5-2/h25H,4-24H2,1-3H3",WITKSCOBOCOGSC-UHFFFAOYSA-N,C27H52O4,440.3866,DTXSID20945469,DTXSID20945469,Compound_7894,Spectra_7894
7895,18600-59-4,CAS_RN: 18600-59-4,"4H-3,1-Benzoxazin-4-one, 2,2'-(1,4-phenylene)bis-",C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC=C(C=C3)C4=NC5=CC=CC=C5C(=O)O4,InChI=1S/C22H12N2O4/c25-21-15-5-1-3-7-17(15)23-19(27-21)13-9-11-14(12-10-13)20-24-18-8-4-2-6-16(18)22(26)28-20/h1-12H,BBITXNWQALLODC-UHFFFAOYSA-N,C22H12N2O4,368.0797,DTXSID40864845,DTXSID40864845,Compound_7895,Spectra_7895
7896,227099-60-7,CAS_RN: 227099-60-7,"4', 4'', 4'''-Tribenzoyl-1,3,5-triphenylbenzene",C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C3=CC(=CC(=C3)C4=CC=C(C=C4)C(=O)C5=CC=CC=C5)C6=CC=C(C=C6)C(=O)C7=CC=CC=C7,InChI=1S/C45H30O3/c46-43(34-10-4-1-5-11-34)37-22-16-31(17-23-37)40-28-41(32-18-24-38(25-19-32)44(47)35-12-6-2-7-13-35)30-42(29-40)33-20-26-39(27-21-33)45(48)36-14-8-3-9-15-36/h1-30H,WOOBPQGYVSIZEF-UHFFFAOYSA-N,C45H30O3,618.2195,DTXSID60177242,DTXSID60177242,Compound_7896,Spectra_7896
7897,178671-58-4,CAS_RN: 178671-58-4,Uvinul 3030,C1=CC=C(C=C1)C(=C(C#N)C(=O)OCC(COC(=O)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C#N)(COC(=O)C(=C(C4=CC=CC=C4)C5=CC=CC=C5)C#N)COC(=O)C(=C(C6=CC=CC=C6)C7=CC=CC=C7)C#N)C8=CC=CC=C8,"InChI=1S/C69H48N4O8/c70-41-57(61(49-25-9-1-10-26-49)50-27-11-2-12-28-50)65(74)78-45-69(46-79-66(75)58(42-71)62(51-29-13-3-14-30-51)52-31-15-4-16-32-52,47-80-67(76)59(43-72)63(53-33-17-5-18-34-53)54-35-19-6-20-36-54)48-81-68(77)60(44-73)64(55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40H,45-48H2",CVSXFBFIOUYODT-UHFFFAOYSA-N,C69H48N4O8,1060.3472,DTXSID70170522,DTXSID70170522,Compound_7897,Spectra_7897
7898,126-13-6,CAS_RN: 126-13-6,SAIB,CC(C)C(=O)OC[C@@]1([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C,"InChI=1S/C40H62O19/c1-18(2)33(43)51-17-40(32(57-38(48)23(11)12)29(54-35(45)20(5)6)27(58-40)16-50-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1",ZNEBZIJCDDCNRC-SWTLDUCYSA-N,C40H62O19,846.3885,DTXSID3027035,DTXSID3027035,Compound_7898,Spectra_7898
7899,40513-10-8,CAS_RN: 40513-10-8,"Phosphonous acid, (1,1'-biphenyl)-4,4'-diylbis-, tetrakis(2,4-bis(1,1-dimethylethyl)phenyl) ester",CC(C)(C)C1=CC(=C(C=C1)OP(C2=CC=C(C=C2)C3=CC=C(C=C3)P(OC4=C(C=C(C=C4)C(C)(C)C)C(C)(C)C)OC5=C(C=C(C=C5)C(C)(C)C)C(C)(C)C)OC6=C(C=C(C=C6)C(C)(C)C)C(C)(C)C)C(C)(C)C,"InChI=1S/C68H92O4P2/c1-61(2,3)47-29-37-57(53(41-47)65(13,14)15)69-73(70-58-38-30-48(62(4,5)6)42-54(58)66(16,17)18)51-33-25-45(26-34-51)46-27-35-52(36-28-46)74(71-59-39-31-49(63(7,8)9)43-55(59)67(19,20)21)72-60-40-32-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3",BEIOEBMXPVYLRY-UHFFFAOYSA-N,C68H92O4P2,1034.6471,DTXSID10894018,DTXSID10894018,Compound_7899,Spectra_7899
7900,126-14-7,CAS_RN: 126-14-7,Sucrose octaacetate,CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,"InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1",ZIJKGAXBCRWEOL-SAXBRCJISA-N,C28H38O19,678.2007,DTXSID3042423,DTXSID3042423,Compound_7900,Spectra_7900
7901,23128-74-7,CAS_RN: 23128-74-7,"Benzenepropanamide, N,N'-1,6-hexanediylbis(3,5-bis(1,1-dimethylethyl)-4-hydroxy-",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NCCCCCCNC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C,"InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)",OKOBUGCCXMIKDM-UHFFFAOYSA-N,C40H64N2O4,636.4866,DTXSID5044233,DTXSID5044233,Compound_7901,Spectra_7901
7902,35074-77-2,CAS_RN: 35074-77-2,"Hexamethylene bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate]",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCCCCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C,"InChI=1S/C40H62O6/c1-37(2,3)29-23-27(24-30(35(29)43)38(4,5)6)17-19-33(41)45-21-15-13-14-16-22-46-34(42)20-18-28-25-31(39(7,8)9)36(44)32(26-28)40(10,11)12/h23-26,43-44H,13-22H2,1-12H3",ZVVFVKJZNVSANF-UHFFFAOYSA-N,C40H62O6,638.4546,DTXSID0027985,DTXSID0027985,Compound_7902,Spectra_7902
7903,26266-58-0,CAS_RN: 26266-58-0,ZBNRGEMZNWHCGA-SZOQPXBYSA-N,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]([C@@H]1[C@@H]([C@H](CO1)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O,"InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-52-54(61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-66-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55-,59+,60+/m0/s1",ZBNRGEMZNWHCGA-SZOQPXBYSA-N,C60H108O8,956.8044,-,-,Compound_7903,Spectra_7903
7904,26401-97-8,CAS_RN: 26401-97-8,"Di(N-octyl)tin-S,S'-bis(isooctylmercaptoacetate)",CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C,"InChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2",HLRRSFOQAFMOTJ-UHFFFAOYSA-L,C36H72O4S2Sn,752.3894,DTXSID10881145,DTXSID10881145,Compound_7904,Spectra_7904
7905,26658-19-5,CAS_RN: 26658-19-5,Span(R) 65,CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O,"InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-52-54(61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-66-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59-61H,4-53H2,1-3H3/t54-,55+,59-,60-/m1/s1",IDGUCWCSGWRLPK-LLPUSWRMSA-N,C60H114O8,962.8514,-,-,Compound_7905,Spectra_7905
7906,7544-65-2,CAS_RN: 7544-65-2,"1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazinane-2,4,6-trione",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2C(=O)N(C(=O)N(C2=O)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C,"InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3",VNQNXQYZMPJLQX-UHFFFAOYSA-N,C48H69N3O6,783.5186,DTXSID0027935,DTXSID0027935,Compound_7906,Spectra_7906
7907,32507-66-7,CAS_RN: 32507-66-7,Isorhapontigenin,COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O,"InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+",ANNNBEZJTNCXHY-NSCUHMNNSA-N,C15H14O4,258.0892,-,-,Compound_7907,Spectra_7907
7908,580-72-3,CAS_RN: 580-72-3,Matairesinol,COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O,"InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1",MATGKVZWFZHCLI-LSDHHAIUSA-N,C20H22O6,358.1416,DTXSID40920490,DTXSID40920490,Compound_7908,Spectra_7908
7909,35730-78-0,CAS_RN: 35730-78-0,Cynaropicrin,C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO,"InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1",KHSCYOFDKADJDJ-NQLMQOPMSA-N,C19H22O6,346.1416,DTXSID20957143,DTXSID20957143,Compound_7909,Spectra_7909
7910,NULL,CAS_RN: NULL,Padmatin,COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)O)O,"InChI=1S/C16H14O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,15-19,21H,1H3/t15-,16+/m0/s1",MRPJBTFHICBFNE-JKSUJKDBSA-N,C16H14O7,318.0740,-,-,Compound_7910,Spectra_7910
7911,NULL,CAS_RN: NULL,"2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid",CC12CCCC(C1CCC3(C2=O)CC(CC3O)(C)C=C)(C)C(=O)O,"InChI=1S/C20H30O4/c1-5-17(2)11-14(21)20(12-17)10-7-13-18(3,15(20)22)8-6-9-19(13,4)16(23)24/h5,13-14,21H,1,6-12H2,2-4H3,(H,23,24)",JSXYBZIRJXMIMK-UHFFFAOYSA-N,C20H30O4,334.2144,DTXSID40904194,DTXSID40904194,Compound_7911,Spectra_7911
7912,NULL,CAS_RN: NULL,Cyclopenol,CN1C(=O)C2=CC=CC=C2NC(=O)[C@@]13[C@H](O3)C4=CC(=CC=C4)O,"InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)/t14-,17+/m1/s1",BDDNYDPRCCDQQJ-PBHICJAKSA-N,C17H14N2O4,310.0954,-,-,Compound_7912,Spectra_7912
7913,NULL,CAS_RN: NULL,"(3S,3'S)-4-Methyl-3'-phenylspiro[1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione",CN1C(=O)C2=CC=CC=C2NC(=O)[C@@]13[C@@H](O3)C4=CC=CC=C4,"InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17-/m0/s1",APLKWZASYUZSBL-YOEHRIQHSA-N,C17H14N2O3,294.1004,-,-,Compound_7913,Spectra_7913
7914,NULL,CAS_RN: NULL,"4-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl)tetrahydro-2H-pyran-3-yl)oxy)benzoic acid",O[C@@H]1[C@@H](CO)O[C@@H](C2=C(O)C=C(O)C(C(C3=CC=C(O)C=C3)=O)=C2O)[C@H](OC4=CC=C(C(O)=O)C=C4)[C@H]1O,"InChI=1S/C26H24O12/c27-10-17-21(32)23(34)25(37-14-7-3-12(4-8-14)26(35)36)24(38-17)19-16(30)9-15(29)18(22(19)33)20(31)11-1-5-13(28)6-2-11/h1-9,17,21,23-25,27-30,32-34H,10H2,(H,35,36)/t17-,21-,23+,24+,25-/m1/s1",NWLSPZSFHCIQBH-FUFTYFEXSA-N,C26H24O12,528.1268,-,-,Compound_7914,Spectra_7914
7915,NULL,CAS_RN: NULL,"(4R,4aS,8aS)-1-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid",C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(C([C@@]2([C@@H]1C(CCC2)(C)C)C)(C(=O)O)O)CO,"InChI=1S/C23H32O6/c1-5-6-7-8-9-11-18(25)29-17-14-16(15-24)23(28,20(26)27)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19,24,28H,10,12-13,15H2,1-4H3,(H,26,27)/b6-5+,8-7+,11-9+/t17-,19+,22+,23?/m1/s1",WQJXWXRSOBXAGZ-ZGUWDZGWSA-N,C23H32O6,404.2199,-,-,Compound_7915,Spectra_7915
7916,NULL,CAS_RN: NULL,Lanceoloside A,C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O,"InChI=1S/C19H20O9/c20-11-3-1-10(2-4-11)18(25)26-9-14-15(22)16(23)17(24)19(28-14)27-13-7-5-12(21)6-8-13/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m1/s1",FTFZXPBVBBJTHV-OGJJZOIMSA-N,C19H20O9,392.1107,-,-,Compound_7916,Spectra_7916
7917,NULL,CAS_RN: NULL,"16,17-Dihydroxykauran-18-oic acid",CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)O,"InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)",MRBLTWPEPGRXQN-UHFFFAOYSA-N,C20H32O4,336.2301,-,-,Compound_7917,Spectra_7917
7918,NULL,CAS_RN: NULL,"(1S,19R)-8,10-Dioxa-4,17-diazaheptacyclo[15.4.3.0~1,18~.0~4,19~.0~5,13~.0~7,11~.0~14,19~]tetracosa-5(13),6,11,22-tetraen-3-one",C1CN2CC=C[C@@]34C2[C@]5(C1C6=CC7=C(C=C6N5C(=O)C3)OCO7)CC4,"InChI=1S/C20H20N2O3/c23-17-10-19-3-1-6-21-7-2-13-12-8-15-16(25-11-24-15)9-14(12)22(17)20(13,5-4-19)18(19)21/h1,3,8-9,13,18H,2,4-7,10-11H2/t13?,18?,19-,20+/m0/s1",DTBOGXTYLFTPCH-JTWYTXTNSA-N,C20H20N2O3,336.1474,-,-,Compound_7918,Spectra_7918
7919,NULL,CAS_RN: NULL,"(7E,13E)-11,12-Dihydroxy-3-isobutyl-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12-octahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione",CC1C2C(NC(=O)C23C(/C=C(/CCC(C(/C=C/C3=O)O)O)\C)C=C1C)CC(C)C,"InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+",GCIKKGSNXSCKCP-HUKVCQRGSA-N,C24H35NO4,401.2566,-,-,Compound_7919,Spectra_7919
7920,NULL,CAS_RN: NULL,"(3aR,8R,8aR,9aR)-8-Hydroxy-8a-methyl-3,5-bis(methylene)decahydronaphtho[2,3-b]furan-2(3H)-one",C[C@@]12C[C@@H]3[C@H](CC1C(=C)CC[C@H]2O)C(=C)C(=O)O3,"InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10-13,16H,1-2,4-7H2,3H3/t10-,11?,12-,13-,15-/m1/s1",GAUPAOVCTWBVKC-WBGFTGLFSA-N,C15H20O3,248.1412,-,-,Compound_7920,Spectra_7920
7921,118-10-5,CAS_RN: 118-10-5,Cinchonine,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1",KMPWYEUPVWOPIM-QAMTZSDWSA-N,C19H22N2O,294.1732,-,-,Compound_7921,Spectra_7921
7922,1202-66-0,CAS_RN: 1202-66-0,N-Acetyltyramine,CC(=O)NCCC1=CC=C(C=C1)O,"InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12)",ATDWJOOPFDQZNK-UHFFFAOYSA-N,C10H13NO2,179.0946,DTXSID60152731,DTXSID60152731,Compound_7922,Spectra_7922
7923,6665-83-4,CAS_RN: 6665-83-4,6-Hydroxyflavone,C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O,"InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H",GPZYYYGYCRFPBU-UHFFFAOYSA-N,C15H10O3,238.0630,DTXSID8022327,DTXSID8022327,Compound_7923,Spectra_7923
7924,NULL,CAS_RN: NULL,"(1S,3R,17S,19S)-3-Hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0~1,17~.0~3,15~.0~4,13~.0~7,12~.0~19,23~]hexacosa-4,6,10,12,14-pentaene-24,26-dione",CC1(C=CC2=C(O1)C=CC3=C2N=C4[C@]3(C[C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)O)C,"InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-19-23(3,4)17-12-24-9-5-11-29(24)21(31)25(17,28-20(24)30)13-26(15,19)32/h6-8,10,17,32H,5,9,11-13H2,1-4H3,(H,28,30)/t17-,24-,25-,26+/m0/s1",PYHKDROAWLAEDE-VKAHWXPLSA-N,C26H29N3O4,447.2158,-,-,Compound_7924,Spectra_7924
7925,NULL,CAS_RN: NULL,2-(6-Hydroxyhexyl)-3-methylenesuccinic acid,C=C(C(CCCCCCO)C(=O)O)C(=O)O,"InChI=1S/C11H18O5/c1-8(10(13)14)9(11(15)16)6-4-2-3-5-7-12/h9,12H,1-7H2,(H,13,14)(H,15,16)",DHVXMTMJTVCPBB-UHFFFAOYSA-N,C11H18O5,230.1154,-,-,Compound_7925,Spectra_7925
7926,NULL,CAS_RN: NULL,Violaceol-II,CC1=CC(=C(C(=C1)O)OC2=CC(=CC(=C2O)O)C)O,"InChI=1S/C14H14O5/c1-7-4-10(16)14(11(17)5-7)19-12-6-8(2)3-9(15)13(12)18/h3-6,15-18H,1-2H3",SXPZFHCIUAADLD-UHFFFAOYSA-N,C14H14O5,262.0841,-,-,Compound_7926,Spectra_7926
7927,NULL,CAS_RN: NULL,"3-{3-[3,4-Dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydro-2-furanyl]propanoyl}benzoic acid",C1=CC(=CC(=C1)C(=O)O)C(=O)CCC2C(C(C(O2)N3C=NC4=C3NC=NC4=O)O)O,"InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)",VEDWXCWBMDQNCV-UHFFFAOYSA-N,C19H18N4O7,414.1175,-,-,Compound_7927,Spectra_7927
7928,82-57-5,CAS_RN: 82-57-5,Visnagin,CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3,"InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3",NZVQLVGOZRELTG-UHFFFAOYSA-N,C13H10O4,230.0579,DTXSID50231509,DTXSID50231509,Compound_7928,Spectra_7928
7929,144398-00-5,CAS_RN: 144398-00-5,Obscurolide A2,CC(/C=C/C1C(CC(=O)O1)NC2=CC=C(C=C2)C=O)O,"InChI=1S/C15H17NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,9-10,13-14,16,18H,8H2,1H3/b7-2+",RYJWSNUDETVRFF-FARCUNLSSA-N,C15H17NO4,275.1158,-,-,Compound_7929,Spectra_7929
7930,NULL,CAS_RN: NULL,"3-(2,6-Dihydroxy-3,4-dimethylbenzyl)-2,4-dihydroxy-6-methylbenzaldehyde",CC1=CC(=C(C(=C1C)O)CC2=C(C=C(C(=C2O)C=O)C)O)O,"InChI=1S/C17H18O5/c1-8-4-14(19)11(16(21)10(8)3)6-12-15(20)5-9(2)13(7-18)17(12)22/h4-5,7,19-22H,6H2,1-3H3",CTJPDNXMUMTMJX-UHFFFAOYSA-N,C17H18O5,302.1154,-,-,Compound_7930,Spectra_7930
7931,2747-05-9,CAS_RN: 2747-05-9,4-Methylumbelliferyl acetate,CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C,"InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3",HXVZGASCDAGAPS-UHFFFAOYSA-N,C12H10O4,218.0579,DTXSID70181895,DTXSID70181895,Compound_7931,Spectra_7931
7932,118974-02-0,CAS_RN: 118974-02-0,"9-Methoxy-12-(2-methyl-1-propen-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione",CC(=CC1C2=C(CC3N1C(=O)C4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C,"InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3",DBEYVIGIPJSTOR-UHFFFAOYSA-N,C22H25N3O3,379.1896,-,-,Compound_7932,Spectra_7932
7933,NULL,CAS_RN: NULL,"1-(2,4,6-Trihydroxyphenyl)-9-phenylnonan-1-one",C1=CC=C(C=C1)CCCCCCCCC(=O)C2=C(C=C(C=C2O)O)O,"InChI=1S/C21H26O4/c22-17-14-19(24)21(20(25)15-17)18(23)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14-15,22,24-25H,1-4,6,9-10,13H2",OOGZWXIAHJKVAH-UHFFFAOYSA-N,C21H26O4,342.1831,-,-,Compound_7933,Spectra_7933
7934,159768-89-5,CAS_RN: 159768-89-5,Phomalone,CCCC(=O)C1=C(C(=C(C=C1OC)O)CCO)O,"InChI=1S/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3",PTBQWWHUOMDVFS-UHFFFAOYSA-N,C13H18O5,254.1154,DTXSID10166722,DTXSID10166722,Compound_7934,Spectra_7934
7935,NULL,CAS_RN: NULL,"[1,3-Dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate",C/C=C(\C)/C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O,"InChI=1S/C20H24O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6+",GFMYIOGFYYHKLA-IZZDOVSWSA-N,C20H24O7,376.1522,-,-,Compound_7935,Spectra_7935
7936,NULL,CAS_RN: NULL,"5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,3'-bichromene-4,4'-dione",C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O,"InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H",RNQBLQALVMHBKH-UHFFFAOYSA-N,C30H22O10,542.1213,-,-,Compound_7936,Spectra_7936
7937,NULL,CAS_RN: NULL,kipukasin I,CC1=CC(=CC(=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=CC(=O)NC3=O)CO)OC)O,"InChI=1S/C18H20N2O9/c1-8-5-9(22)6-10(27-2)13(8)17(25)29-15-11(7-21)28-16(14(15)24)20-4-3-12(23)19-18(20)26/h3-6,11,14-16,21-22,24H,7H2,1-2H3,(H,19,23,26)/t11-,14-,15-,16-/m1/s1",LOUBNBRAJPSMEC-RAEVTNRLSA-N,C18H20N2O9,408.1169,-,-,Compound_7937,Spectra_7937
7938,NULL,CAS_RN: NULL,"(2E)-1-[3-(2,3-Dihydroxybenzyl)-2,4-dihydroxy-6-methoxyphenyl]-3-phenyl-2-propen-1-one",COC1=CC(=C(C(=C1C(=O)/C=C/C2=CC=CC=C2)O)CC3=C(C(=CC=C3)O)O)O,"InChI=1S/C23H20O6/c1-29-20-13-19(26)16(12-15-8-5-9-18(25)22(15)27)23(28)21(20)17(24)11-10-14-6-3-2-4-7-14/h2-11,13,25-28H,12H2,1H3/b11-10+",WEHFIEZHFRETHH-ZHACJKMWSA-N,C23H20O6,392.1260,-,-,Compound_7938,Spectra_7938
7939,NULL,CAS_RN: NULL,"2-(2-Hydroxy-2-propanyl)-9-(3-methyl-2-buten-1-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one",CC(=CCC1=C2C(=CC3=C1OC(C3)C(C)(C)O)C=CC(=O)O2)C,"InChI=1S/C19H22O4/c1-11(2)5-7-14-17-12(6-8-16(20)23-17)9-13-10-15(19(3,4)21)22-18(13)14/h5-6,8-9,15,21H,7,10H2,1-4H3",AOUZZRQCLQLQIF-UHFFFAOYSA-N,C19H22O4,314.1518,-,-,Compound_7939,Spectra_7939
7940,NULL,CAS_RN: NULL,"7-(Hydroxymethyl)-2,5a,11,11,13a-pentamethyl-3a,5a,6,8,12,13a,13b,13c-octahydrofuro[4,3,2-ij]pyrano[4',3':4,5]cyclohepta[1,2-f]isochromene-1,5,9,13(2H,11H)-tetrone",CC1C(=O)C2C3C(O1)OC(=O)C3(CC4=C(C5=C(CC(=O)C24C)C(OC(=O)C5)(C)C)CO)C,"InChI=1S/C24H28O8/c1-10-19(28)17-18-20(30-10)31-21(29)23(18,4)8-14-12(9-25)11-6-16(27)32-22(2,3)13(11)7-15(26)24(14,17)5/h10,17-18,20,25H,6-9H2,1-5H3",JIEVZPUBUDASNE-UHFFFAOYSA-N,C24H28O8,444.1784,-,-,Compound_7940,Spectra_7940
7941,NULL,CAS_RN: NULL,"9,9b-Dihydroxy-6,6,9a-trimethyl-1-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-5-yl hexanoate",CCCCCC(=O)OC1C=C2COC(=O)C2(C3(C1C(CCC3O)(C)C)C)O,"InChI=1S/C21H32O6/c1-5-6-7-8-16(23)27-14-11-13-12-26-18(24)21(13,25)20(4)15(22)9-10-19(2,3)17(14)20/h11,14-15,17,22,25H,5-10,12H2,1-4H3",AKSMCYXVBDZJRK-UHFFFAOYSA-N,C21H32O6,380.2199,-,-,Compound_7941,Spectra_7941
7942,NULL,CAS_RN: NULL,"2,4-Bis(3-methyl-2-buten-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol",CC(=CCC1=C(C(=C2C(=C1)C3C(CO2)C4=C(O3)C=C(C=C4)O)CC=C(C)C)O)C,"InChI=1S/C25H28O4/c1-14(2)5-7-16-11-20-24(19(23(16)27)9-6-15(3)4)28-13-21-18-10-8-17(26)12-22(18)29-25(20)21/h5-6,8,10-12,21,25-27H,7,9,13H2,1-4H3",IWTNSIWIBPNECM-UHFFFAOYSA-N,C25H28O4,392.1988,-,-,Compound_7942,Spectra_7942
7943,NULL,CAS_RN: NULL,6-O-{6-Deoxy-3-O-[(2E)-3-phenyl-2-propenoyl]-alpha-L-mannopyranosyl}-1-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-glucopyranose,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC=CC=C3)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)O,"InChI=1S/C30H34O12/c1-17-23(33)28(41-21(31)14-12-18-8-4-2-5-9-18)27(37)29(39-17)38-16-20-24(34)25(35)26(36)30(40-20)42-22(32)15-13-19-10-6-3-7-11-19/h2-15,17,20,23-30,33-37H,16H2,1H3/b14-12+,15-13+/t17-,20+,23-,24+,25-,26+,27+,28+,29+,30-/m0/s1",CEYGYPUVRXNKQV-RKLDQHABSA-N,C30H34O12,586.2050,-,-,Compound_7943,Spectra_7943
7944,NULL,CAS_RN: NULL,"1,6-Bis-O-[(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetyl]-2-O-(phenylacetyl)-beta-D-glucopyranose",C1=CC=C(C=C1)CC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)CC3(C=CC(=O)C=C3)O)COC(=O)CC4(C=CC(=O)C=C4)O)O)O,"InChI=1S/C30H30O13/c31-19-6-10-29(38,11-7-19)15-23(34)40-17-21-25(36)26(37)27(42-22(33)14-18-4-2-1-3-5-18)28(41-21)43-24(35)16-30(39)12-8-20(32)9-13-30/h1-13,21,25-28,36-39H,14-17H2/t21-,25-,26+,27-,28+/m1/s1",AIFVFVGRWAMEBM-GSQIWVKLSA-N,C30H30O13,598.1686,-,-,Compound_7944,Spectra_7944
7945,34532-68-8,CAS_RN: 34532-68-8,Arnicolide D,C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(=C)C,"InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1",NZESEVTYUVXOTC-APDQSUQKSA-N,C19H24O5,332.1624,DTXSID40188078,DTXSID40188078,Compound_7945,Spectra_7945
7946,55085-47-7,CAS_RN: 55085-47-7,"5,6,7-Trimethoxycoumarin",COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC,"InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3",FOBNRKTURPWTQX-UHFFFAOYSA-N,C12H12O5,236.0685,DTXSID30203608,DTXSID30203608,Compound_7946,Spectra_7946
7947,NULL,CAS_RN: NULL,Minumicrolin,CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O,"InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3",DKEANOQWICTXTP-UHFFFAOYSA-N,C15H16O5,276.0998,-,-,Compound_7947,Spectra_7947
7948,117-02-2,CAS_RN: 117-02-2,Rubiadin,CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O,"InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3",IRZTUXPRIUZXMP-UHFFFAOYSA-N,C15H10O4,254.0579,DTXSID90151651,DTXSID90151651,Compound_7948,Spectra_7948
7949,1147-29-1,CAS_RN: 1147-29-1,"8,9-Dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one",CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O,"InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3",YRAQEMCYCSSHJG-UHFFFAOYSA-N,C14H14O4,246.0892,DTXSID60921469,DTXSID60921469,Compound_7949,Spectra_7949
7950,483-92-1,CAS_RN: 483-92-1,Luvangetin,CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)C,"InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3",XYPWCJWXFYYGPA-UHFFFAOYSA-N,C15H14O4,258.0892,DTXSID60197485,DTXSID60197485,Compound_7950,Spectra_7950
7951,578-86-9,CAS_RN: 578-86-9,7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-one,C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O,"InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2",FURUXTVZLHCCNA-UHFFFAOYSA-N,C15H12O4,256.0736,DTXSID90274339,DTXSID90274339,Compound_7951,Spectra_7951
7952,464-71-1,CAS_RN: 464-71-1,3-Deoxycaryoptinol,C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3CC4C=COC4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C,"InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17?,18-,19+,20+,21?,22+,23+,24+/m1/s1",CNIWQELMLPUFOS-OPVWAJEHSA-N,C24H34O7,434.2305,-,-,Compound_7952,Spectra_7952
7953,14882-94-1,CAS_RN: 14882-94-1,Rutamarin,CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C,"InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3",AWMHMGFGCLBSAY-UHFFFAOYSA-N,C21H24O5,356.1624,-,-,Compound_7953,Spectra_7953
7954,NULL,CAS_RN: NULL,"[5-(Benzoyloxy)-3-chloro-4,6-dihydroxy-1-cyclohexen-1-yl]methyl benzoate",C1=CC=C(C=C1)C(=O)OCC2=CC(C(C(C2O)OC(=O)C3=CC=CC=C3)O)Cl,"InChI=1S/C21H19ClO6/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,23-24H,12H2",QUOOWFYEPMIYFF-UHFFFAOYSA-N,C21H19ClO6,402.0870,-,-,Compound_7954,Spectra_7954
7955,68421-13-6,CAS_RN: 68421-13-6,Racemosin,CC1(C=CC2=C(C3=C(C(=C2O1)OC)OC(=O)C=C3)OC)C,"InChI=1S/C16H16O5/c1-16(2)8-7-10-12(18-3)9-5-6-11(17)20-13(9)15(19-4)14(10)21-16/h5-8H,1-4H3",QZUNAFWZEXJWGD-UHFFFAOYSA-N,C16H16O5,288.0998,DTXSID50218537,DTXSID50218537,Compound_7955,Spectra_7955
7956,3064-05-9,CAS_RN: 3064-05-9,Isoolivil,COC1=C(C=C2[C@@H]([C@H]([C@@](CC2=C1)(CO)O)CO)C3=CC(=C(C=C3)O)OC)O,"InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3/t14-,19+,20-/m1/s1",KCIQZCNOUZCRGH-VOBQZIQPSA-N,C20H24O7,376.1522,-,-,Compound_7956,Spectra_7956
7957,NULL,CAS_RN: NULL,"[5-(Benzoyloxy)-4,6-dihydroxy-3-methoxy-1-cyclohexen-1-yl]methyl benzoate",COC1C=C(C(C(C1O)OC(=O)C2=CC=CC=C2)O)COC(=O)C3=CC=CC=C3,"InChI=1S/C22H22O7/c1-27-17-12-16(13-28-21(25)14-8-4-2-5-9-14)18(23)20(19(17)24)29-22(26)15-10-6-3-7-11-15/h2-12,17-20,23-24H,13H2,1H3",HITZIDGSAVZVQH-UHFFFAOYSA-N,C22H22O7,398.1366,-,-,Compound_7957,Spectra_7957
7958,NULL,CAS_RN: NULL,3-Hydroxy-4-(2-hydroxy-6-methyl-2-heptanyl)benzoic acid,CC(C)CCCC(C)(C1=C(C=C(C=C1)C(=O)O)O)O,"InChI=1S/C15H22O4/c1-10(2)5-4-8-15(3,19)12-7-6-11(14(17)18)9-13(12)16/h6-7,9-10,16,19H,4-5,8H2,1-3H3,(H,17,18)",VZXPWVDKXCYHSI-UHFFFAOYSA-N,C15H22O4,266.1518,-,-,Compound_7958,Spectra_7958
7959,NULL,CAS_RN: NULL,(-)-Fustin,C1=CC(=C(C=C1[C@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O,"InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m1/s1",FNUPUYFWZXZMIE-CABCVRRESA-N,C15H12O6,288.0634,-,-,Compound_7959,Spectra_7959
7960,NULL,CAS_RN: NULL,"(1R,5S,6S)-5-Acetoxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-3-cyclohexen-1-yl (2E)-2-methyl-2-butenoate",C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@H](C=C(C1=O)CO)OC(=O)C)C(C)C,"InChI=1S/C17H24O6/c1-6-10(4)17(21)23-16-14(9(2)3)13(22-11(5)19)7-12(8-18)15(16)20/h6-7,9,13-14,16,18H,8H2,1-5H3/b10-6+/t13-,14-,16+/m0/s1",NUENJLVLKHHYJS-KOPIJTNESA-N,C17H24O6,324.1573,-,-,Compound_7960,Spectra_7960
7961,71751-77-4,CAS_RN: 71751-77-4,Meleagrin,CC(C)(C=C)C12C=C(C(=O)N\3C1(NC(=O)/C3=C/C4=CN=CN4)N(C5=CC=CC=C25)OC)O,"InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10-",JTJJJLSLKZFEPJ-YVLHZVERSA-N,C23H23N5O4,433.1750,-,-,Compound_7961,Spectra_7961
7962,NULL,CAS_RN: NULL,"(6E)-4,5,8-Trihydroxy-10-(2-hydroxypentyl)-3,3-dimethyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one",CCCC(CC1CC(/C=C/C(C(C(C(=O)O1)(C)C)O)O)O)O,"InChI=1S/C16H28O6/c1-4-5-10(17)8-12-9-11(18)6-7-13(19)14(20)16(2,3)15(21)22-12/h6-7,10-14,17-20H,4-5,8-9H2,1-3H3/b7-6+",SGGHIPLOACRCAZ-VOTSOKGWSA-N,C16H28O6,316.1886,-,-,Compound_7962,Spectra_7962
7963,NULL,CAS_RN: NULL,"(3E)-3-(Hydroxymethyl)-2-oxo-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-3-pentenoic acid",C[C@]12CCCC(C1CCC(=C)[C@@H]2C/C=C(\CO)/C(=O)C(=O)O)(C)C,"InChI=1S/C20H30O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14(12-21)17(22)18(23)24/h7,15-16,21H,1,5-6,8-12H2,2-4H3,(H,23,24)/b14-7+/t15-,16?,20+/m0/s1",JATLKGIQGCADFB-ABROWSKNSA-N,C20H30O4,334.2144,-,-,Compound_7963,Spectra_7963
7964,NULL,CAS_RN: NULL,Sternbin,COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)O)O,"InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3",DSAJORLEPQBKDA-UHFFFAOYSA-N,C16H14O6,302.0790,-,-,Compound_7964,Spectra_7964
7965,NULL,CAS_RN: NULL,5-Hydroxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-3-cyclohexen-1-yl 3-methylpentanoate,CCC(C)CC(=O)OC1C(C(C=C(C1=O)CO)O)C(C)C,"InChI=1S/C16H26O5/c1-5-10(4)6-13(19)21-16-14(9(2)3)12(18)7-11(8-17)15(16)20/h7,9-10,12,14,16-18H,5-6,8H2,1-4H3",BUOADWXGPJXKRM-UHFFFAOYSA-N,C16H26O5,298.1780,-,-,Compound_7965,Spectra_7965
7966,NULL,CAS_RN: NULL,"(2S,3S)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one",CC(=CCC1=C(C=C(C2=C1O[C@H]([C@@H](C2=O)O)C3=CC=C(C=C3)O)O)O)C,"InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,18-19,21-23,25H,8H2,1-2H3/t18-,19+/m1/s1",IPWPEUJWMOPJDG-MOPGFXCFSA-N,C20H20O6,356.1260,-,-,Compound_7966,Spectra_7966
7967,NULL,CAS_RN: NULL,"5-Amino-2-(4,6'-dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl)-5-oxopentanoic acid",CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)C(CCC(=O)N)C(=O)O)O)C)O)(C)C,"InChI=1S/C28H38N2O7/c1-14-5-7-20-26(2,3)21(32)9-10-27(20,4)28(14)12-16-19(31)11-15-17(23(16)37-28)13-30(24(15)34)18(25(35)36)6-8-22(29)33/h11,14,18,20-21,31-32H,5-10,12-13H2,1-4H3,(H2,29,33)(H,35,36)",VGRPJNIVIGBNNK-UHFFFAOYSA-N,C28H38N2O7,514.2679,-,-,Compound_7967,Spectra_7967
7968,NULL,CAS_RN: NULL,"5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-4H,4'H-6,6'-bichromene-4,4'-dione",C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)O)O)O,"InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)21-9-17(33)25-23(39-21)11-19(35)27(29(25)37)28-20(36)12-24-26(30(28)38)18(34)10-22(40-24)14-3-7-16(32)8-4-14/h1-12,31-32,35-38H",KNOJWNDGCRZBBA-UHFFFAOYSA-N,C30H18O10,538.0900,-,-,Compound_7968,Spectra_7968
7969,NULL,CAS_RN: NULL,(+)-Migrastatin,C[C@@H]1/C=C(\[C@H](OC(=O)/C=C/CC/C=C/[C@@H]([C@H]1O)OC)[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C,"InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14-/t17-,19-,22+,26+,27+/m1/s1",OGYMUMAKGYYNHV-IJMHZYIBSA-N,C27H39NO7,489.2727,DTXSID70904046,DTXSID70904046,Compound_7969,Spectra_7969
7970,NULL,CAS_RN: NULL,"(3S,4R,8R,9E)-10-Methyl-5-methylene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.0~4,8~]pentadeca-1(15),9-dien-3-yl methacrylate",C/C/1=C\[C@@H]2[C@@H]([C@H](CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2,"InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13?,14-,15+,16+/m1/s1",JMUOPRSXUVOHFE-SYAFJHLCSA-N,C19H20O6,344.1260,-,-,Compound_7970,Spectra_7970
7971,NULL,CAS_RN: NULL,"(9Z,12Z)-6,8-Dihydroxy-9,12-octadecadienoic acid",CCCCC/C=C\C/C=C\C(CC(CCCCC(=O)O)O)O,"InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16-17,19-20H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-",JEJFTAIQLBEZLI-OMBMMOEUSA-N,C18H32O4,312.2301,-,-,Compound_7971,Spectra_7971
7972,83088-28-2,CAS_RN: 83088-28-2,"3,4'-dihydroxy-5,5'-dimethoxybibenzyl",COC1=CC(=CC(=C1)O)CCC2=CC(=C(C=C2)O)OC,"InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-15(18)16(9-11)20-2/h5-10,17-18H,3-4H2,1-2H3",BMSPEISBKGSBTR-UHFFFAOYSA-N,C16H18O4,274.1205,-,-,Compound_7972,Spectra_7972
7973,NULL,CAS_RN: NULL,"2-(5-Acetyl-2,3-dihydro-1-benzofuran-2-yl)-2-propen-1-yl 3-methylbutanoate",CC(C)CC(=O)OCC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C,"InChI=1S/C18H22O4/c1-11(2)7-18(20)21-10-12(3)17-9-15-8-14(13(4)19)5-6-16(15)22-17/h5-6,8,11,17H,3,7,9-10H2,1-2,4H3",QKDHVEHKHGYWMD-UHFFFAOYSA-N,C18H22O4,302.1518,-,-,Compound_7973,Spectra_7973
7974,NULL,CAS_RN: NULL,"3-(3,3-Dichloro-2-hydroxypropyl)-6,8-dimethoxy-1H-isochromen-1-one",COC1=CC(=C2C(=C1)C=C(OC2=O)CC(C(Cl)Cl)O)OC,"InChI=1S/C14H14Cl2O5/c1-19-8-3-7-4-9(5-10(17)13(15)16)21-14(18)12(7)11(6-8)20-2/h3-4,6,10,13,17H,5H2,1-2H3",MOLWVPJZUNCMGV-UHFFFAOYSA-N,C14H14Cl2O5,332.0218,-,-,Compound_7974,Spectra_7974
7975,NULL,CAS_RN: NULL,"9s,13r-12-Oxophytodienoic Acid",CC/C=C\C[C@@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O,"InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1",PMTMAFAPLCGXGK-TTXFDSJOSA-N,C18H28O3,292.2038,-,-,Compound_7975,Spectra_7975
7976,133806-59-4,CAS_RN: 133806-59-4,Vermixocin B,CC1=CC(=C2C(=C1)COC(=O)C3=C(O2)C=CC(=C3OC)C(CC(C)C)OC(=O)C)O,"InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-18-20(22(16)27-5)23(26)28-11-15-9-13(3)10-17(25)21(15)30-18/h6-7,9-10,12,19,25H,8,11H2,1-5H3",NUYFKDBCHFKOBT-UHFFFAOYSA-N,C23H26O7,414.1679,DTXSID80928278,DTXSID80928278,Compound_7976,Spectra_7976
7977,76650-20-9,CAS_RN: 76650-20-9,"3,4,2',4',6'-Pentamethoxychalcone",COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)OC)OC,"InChI=1S/C20H22O6/c1-22-14-11-18(25-4)20(19(12-14)26-5)15(21)8-6-13-7-9-16(23-2)17(10-13)24-3/h6-12H,1-5H3/b8-6+",TVKGYMYAOVADOP-SOFGYWHQSA-N,C20H22O6,358.1416,-,-,Compound_7977,Spectra_7977
7978,NULL,CAS_RN: NULL,8-[3-Oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid,CC/C=C/CC1=C(CCC1=O)CCCCCCCC(=O)O,"InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3+",RHVWQVSLVMXMBR-XVNBXDOJSA-N,C18H28O3,292.2038,-,-,Compound_7978,Spectra_7978
7979,499-76-3,CAS_RN: 499-76-3,Supiculisporic Acid,CCCCCCCCCC[C@H](C(=O)O)[C@@]1(CCC(=O)O1)C(=O)O,"InChI=1S/C17H28O6/c1-2-3-4-5-6-7-8-9-10-13(15(19)20)17(16(21)22)12-11-14(18)23-17/h13H,2-12H2,1H3,(H,19,20)(H,21,22)/t13-,17+/m1/s1",TUXHHVJPGQUPCF-DYVFJYSZSA-N,C17H28O6,328.1886,DTXSID6041135,DTXSID6041135,Compound_7979,Spectra_7979
7980,NULL,CAS_RN: NULL,"4-(beta-D-Glucopyranosyloxy)benzyl 4,5-dideoxy-3-C-methylpentonate",CCC(C)(C(C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O,"InChI=1S/C19H28O10/c1-3-19(2,26)16(24)17(25)27-9-10-4-6-11(7-5-10)28-18-15(23)14(22)13(21)12(8-20)29-18/h4-7,12-16,18,20-24,26H,3,8-9H2,1-2H3/t12-,13-,14+,15-,16?,18-,19?/m1/s1",UKSHFSUBKYPKMO-VDKCXIARSA-N,C19H28O10,416.1682,-,-,Compound_7980,Spectra_7980
7981,18524-94-2,CAS_RN: 18524-94-2,Loganin,C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",AMBQHHVBBHTQBF-UOUCRYGSSA-N,C17H26O10,390.1526,-,-,Compound_7981,Spectra_7981
7982,491-67-8,CAS_RN: 491-67-8,Baicalein,C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O,"InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H",FXNFHKRTJBSTCS-UHFFFAOYSA-N,C15H10O5,270.0528,DTXSID2022389,DTXSID2022389,Compound_7982,Spectra_7982
7983,NULL,CAS_RN: NULL,"(1S,2S,5R)-2-Hydroxy-5-isopropenyl-2-methylcyclohexyl benzoate",CC(=C)[C@@H]1CC[C@]([C@H](C1)OC(=O)C2=CC=CC=C2)(C)O,"InChI=1S/C17H22O3/c1-12(2)14-9-10-17(3,19)15(11-14)20-16(18)13-7-5-4-6-8-13/h4-8,14-15,19H,1,9-11H2,2-3H3/t14-,15+,17+/m1/s1",KGTUUJMNKKRNKR-VYDXJSESSA-N,C17H22O3,274.1569,-,-,Compound_7983,Spectra_7983
7984,NULL,CAS_RN: NULL,"3,4,5-Trimethoxyphenyl 6-O-pentopyranosyl-beta-D-glucopyranoside",COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC3C(C(C(CO3)O)O)O)O)O)O,"InChI=1S/C20H30O13/c1-27-10-4-8(5-11(28-2)18(10)29-3)32-20-17(26)15(24)14(23)12(33-20)7-31-19-16(25)13(22)9(21)6-30-19/h4-5,9,12-17,19-26H,6-7H2,1-3H3/t9?,12-,13?,14-,15+,16?,17-,19?,20-/m1/s1",GGIDHIBVLYVTAU-QGPLIYBISA-N,C20H30O13,478.1686,-,-,Compound_7984,Spectra_7984
7985,6902-77-8,CAS_RN: 6902-77-8,Genipin,COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O,"InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1",AZKVWQKMDGGDSV-BCMRRPTOSA-N,C11H14O5,226.0841,DTXSID30894999,DTXSID30894999,Compound_7985,Spectra_7985
7986,NULL,CAS_RN: NULL,"Methyl (2S,3Z,4S)-2-(beta-D-glucopyranosyloxy)-4-(2-methoxy-2-oxoethyl)-3-(2-{[(2E)-3-phenyl-2-propenoyl]oxy}ethylidene)-3,4-dihydro-2H-pyran-5-carboxylate",COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C\COC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC,"InChI=1S/C27H32O13/c1-35-21(30)12-17-16(10-11-37-20(29)9-8-15-6-4-3-5-7-15)26(38-14-18(17)25(34)36-2)40-27-24(33)23(32)22(31)19(13-28)39-27/h3-10,14,17,19,22-24,26-28,31-33H,11-13H2,1-2H3/b9-8+,16-10-/t17-,19+,22+,23-,24+,26-,27-/m0/s1",QBKMGAJNGCTGFA-NVNVVJOKSA-N,C27H32O13,564.1843,-,-,Compound_7986,Spectra_7986
7987,NULL,CAS_RN: NULL,"8-[(1E)-3-Hydroxy-1-buten-1-yl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol",CC(/C=C/C1(C2(CC(CC1(OC2)C)O)C)O)O,"InChI=1S/C13H22O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9-10,14-16H,6-8H2,1-3H3/b5-4+",KCLMUIFNZXEZFL-SNAWJCMRSA-N,C13H22O4,242.1518,-,-,Compound_7987,Spectra_7987
7988,NULL,CAS_RN: NULL,"(1S,4aR,5S,7aS)-5-({6-Deoxy-4-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C=C([C@@H]3[C@H]2C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)OC)O,"InChI=1S/C31H40O16/c1-13-28(46-21(35)6-4-14-3-5-18(41-2)17(34)9-14)25(38)27(40)30(43-13)44-19-10-15(11-32)22-16(19)7-8-42-29(22)47-31-26(39)24(37)23(36)20(12-33)45-31/h3-10,13,16,19-20,22-34,36-40H,11-12H2,1-2H3/b6-4+/t13-,16-,19+,20+,22+,23+,24-,25-,26+,27+,28-,29-,30-,31-/m0/s1",NGNMVXFBFBZQAG-TWJMZOPMSA-N,C31H40O16,668.2316,-,-,Compound_7988,Spectra_7988
7989,NULL,CAS_RN: NULL,5-Acetoxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-3-cyclohexen-1-yl 3-methylpentanoate,CCC(C)CC(=O)OC1C(C(C=C(C1=O)CO)OC(=O)C)C(C)C,"InChI=1S/C18H28O6/c1-6-11(4)7-15(21)24-18-16(10(2)3)14(23-12(5)20)8-13(9-19)17(18)22/h8,10-11,14,16,18-19H,6-7,9H2,1-5H3",MPXXSICHRNCHHK-UHFFFAOYSA-N,C18H28O6,340.1886,-,-,Compound_7989,Spectra_7989
7990,NULL,CAS_RN: NULL,"7'-Hydroxy-2,2'-dioxo-3'-[(2-oxo-2H-chromen-7-yl)oxy]-2H,2'H-8,8'-bichromen-7-yl 6-deoxy-alpha-L-mannopyranoside",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C=CC(=O)O3)C4=C(C=CC5=C4OC(=O)C(=C5)OC6=CC7=C(C=C6)C=CC(=O)O7)O)O)O)O,"InChI=1S/C33H24O13/c1-14-27(37)28(38)29(39)33(41-14)44-20-9-4-16-6-11-24(36)45-30(16)26(20)25-19(34)8-3-17-12-22(32(40)46-31(17)25)42-18-7-2-15-5-10-23(35)43-21(15)13-18/h2-14,27-29,33-34,37-39H,1H3/t14-,27-,28+,29+,33-/m0/s1",IKMYHRZEPWIULH-JJPXTECOSA-N,C33H24O13,628.1217,-,-,Compound_7990,Spectra_7990
7991,NULL,CAS_RN: NULL,"1,2,3-tris[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate",C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C(=O)OCC4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O,"InChI=1S/C45H56O25/c46-15-27-32(51)35(54)38(57)41(68-27)65-24-7-1-21(2-8-24)18-62-30(49)13-45(61,44(60)64-20-23-5-11-26(12-6-23)67-43-40(59)37(56)34(53)29(17-48)70-43)14-31(50)63-19-22-3-9-25(10-4-22)66-42-39(58)36(55)33(52)28(16-47)69-42/h1-12,27-29,32-43,46-48,51-59,61H,13-20H2/t27-,28-,29-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-/m1/s1",WYKQPGOKTKQHQG-SHGJSZTHSA-N,C45H56O25,996.3111,-,-,Compound_7991,Spectra_7991
7992,97529-84-5,CAS_RN: 97529-84-5,"(2S,3S)-2-[(1E,3S,4S)-3,4-Dihydroxy-1-penten-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate",C/C=C(\C)/C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@H]([C@H](C)O)O,"InChI=1S/C15H20O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10-13,16-17H,1-3H3/b6-5+,9-4+/t10-,11-,12-,13-/m0/s1",JTHHOHSDOJJNFN-HIWLEQICSA-N,C15H20O6,296.1260,-,-,Compound_7992,Spectra_7992
7993,NULL,CAS_RN: NULL,"[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate",CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1O)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C,"InChI=1S/C47H76O18/c1-42(2)14-16-47(41(59)65-40-36(57)33(54)31(52)24(63-40)20-61-38-35(56)32(53)30(51)23(18-48)62-38)17-15-45(6)21(28(47)37(42)58)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)64-39-34(55)29(50)22(49)19-60-39/h8,22-40,48-58H,9-20H2,1-7H3",YLGANLNQTUGMCH-UHFFFAOYSA-N,C47H76O18,928.5032,-,-,Compound_7993,Spectra_7993
7994,NULL,CAS_RN: NULL,"6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid",C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O,"InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,45-,46+,47+,48-/m0/s1",QZMAEZWZCGBZFK-UOWPQPKISA-N,C48H76O19,956.4981,-,-,Compound_7994,Spectra_7994
7995,24607-06-5,CAS_RN: 24607-06-5,Avocadyne 1-acetate,CC(=O)OCC(CC(CCCCCCCCCCCC#C)O)O,"InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3",JAKAZHIACKJNNB-UHFFFAOYSA-N,C19H34O4,326.2457,-,-,Compound_7995,Spectra_7995
7996,NULL,CAS_RN: NULL,"(3aR,4S,7aR)-5-[(2S)-5-Hydroxy-2-pentanyl]-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-4-yl 2-methylpropanoate",CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C(C)C)[C@@H](C)CCCO,"InChI=1S/C19H28O5/c1-10(2)18(21)24-17-15(11(3)7-6-8-20)12(4)9-14-16(17)13(5)19(22)23-14/h10-11,14,16-17,20H,5-9H2,1-4H3/t11-,14+,16+,17+/m0/s1",RIFCMNAQMNUNKD-ASTDHERZSA-N,C19H28O5,336.1937,-,-,Compound_7996,Spectra_7996
7997,152985-39-2,CAS_RN: 152985-39-2,Pinolidoxin,CCCC1C(C(/C=C/CCC(C(=O)O1)OC(=O)/C=C/C=C/C)O)O,"InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+",TXPRZPDVUZCNLB-YECGNMMBSA-N,C18H26O6,338.1729,DTXSID40415078,DTXSID40415078,Compound_7997,Spectra_7997
7998,NULL,CAS_RN: NULL,"9b-Hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxododecahydronaphtho[1,2-c]furan-5-yl benzoate",CC1(CCCC2(C1C(CC3C2(COC3=O)O)OC(=O)C4=CC=CC=C4)C)CO,"InChI=1S/C22H28O6/c1-20(12-23)9-6-10-21(2)17(20)16(11-15-19(25)27-13-22(15,21)26)28-18(24)14-7-4-3-5-8-14/h3-5,7-8,15-17,23,26H,6,9-13H2,1-2H3",CMIGVNMYXBHBKY-UHFFFAOYSA-N,C22H28O6,388.1886,-,-,Compound_7998,Spectra_7998
7999,NULL,CAS_RN: NULL,"(7E)-12-Hydroxy-3-isobutyl-13-methoxy-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione",CC1C2C(NC(=O)C23C(/C=C(/CCCC(C(CC3=O)OC)O)\C)C=C1C)CC(C)C,"InChI=1S/C25H39NO4/c1-14(2)10-19-23-17(5)16(4)12-18-11-15(3)8-7-9-20(27)21(30-6)13-22(28)25(18,23)24(29)26-19/h11-12,14,17-21,23,27H,7-10,13H2,1-6H3,(H,26,29)/b15-11+",BEHHXVQQPLISNN-RVDMUPIBSA-N,C25H39NO4,417.2879,-,-,Compound_7999,Spectra_7999
8000,NULL,CAS_RN: NULL,"2-{[5,6-Dihydroxy-3-(methoxycarbonyl)-3-cyclohexen-1-yl]oxy}propanoic acid",CC(C(=O)O)OC1CC(=CC(C1O)O)C(=O)OC,"InChI=1S/C11H16O7/c1-5(10(14)15)18-8-4-6(11(16)17-2)3-7(12)9(8)13/h3,5,7-9,12-13H,4H2,1-2H3,(H,14,15)",QEIITRXHOIHGMT-UHFFFAOYSA-N,C11H16O7,260.0896,-,-,Compound_8000,Spectra_8000
8001,NULL,CAS_RN: NULL,T-2 Tetraol,CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO,"InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-/m0/s1",ZAXZBJSXSOISTF-LYFQSNBGSA-N,C15H22O6,298.1416,-,-,Compound_8001,Spectra_8001
8002,NULL,CAS_RN: NULL,"3,6-Diphenyl-1,2-cyclohexanediol",C1CC(C(C(C1C2=CC=CC=C2)O)O)C3=CC=CC=C3,"InChI=1S/C18H20O2/c19-17-15(13-7-3-1-4-8-13)11-12-16(18(17)20)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2",KIDYUEHQXIEBGK-UHFFFAOYSA-N,C18H20O2,268.1463,-,-,Compound_8002,Spectra_8002
8003,NULL,CAS_RN: NULL,"(6aR,12aR)-12a-Hydroxy-2,3,9-trimethoxy-6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one",COC1=CC2=C(C=C1)C(=O)[C@@]3([C@H](O2)COC4=CC(=C(C=C43)OC)OC)O,"InChI=1S/C19H18O7/c1-22-10-4-5-11-13(6-10)26-17-9-25-14-8-16(24-3)15(23-2)7-12(14)19(17,21)18(11)20/h4-8,17,21H,9H2,1-3H3/t17-,19-/m1/s1",APAWOEBSLLGWDF-IEBWSBKVSA-N,C19H18O7,358.1053,-,-,Compound_8003,Spectra_8003
8004,NULL,CAS_RN: NULL,6-O-(2-Methylbutanoyl)-alpha-D-glucopyranosyl alpha-D-glucopyranoside,CCC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O,"InChI=1S/C17H30O12/c1-3-6(2)15(25)26-5-8-10(20)12(22)14(24)17(28-8)29-16-13(23)11(21)9(19)7(4-18)27-16/h6-14,16-24H,3-5H2,1-2H3/t6?,7-,8-,9-,10-,11+,12+,13-,14-,16-,17-/m1/s1",XLVGCFIBECZCKR-NVGKCVISSA-N,C17H30O12,426.1737,-,-,Compound_8004,Spectra_8004
8005,NULL,CAS_RN: NULL,"[1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] 2,3-dimethyloxirane-2-carboxylate",C/C=C(/C)\C(=O)OC(C1=CC2=C(C(=C1)OC)OCO2)C(C)OC(=O)C3(C(O3)C)C,"InChI=1S/C21H26O8/c1-7-11(2)19(22)28-17(12(3)27-20(23)21(5)13(4)29-21)14-8-15(24-6)18-16(9-14)25-10-26-18/h7-9,12-13,17H,10H2,1-6H3/b11-7-",AVJNVKMXZXWBFC-XFFZJAGNSA-N,C21H26O8,406.1628,-,-,Compound_8005,Spectra_8005
8006,97373-16-5,CAS_RN: 97373-16-5,4-Deacetylneosolaniol,CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C,"InChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3/t10-,11+,12+,13+,14+,15+,16+,17-/m0/s1",FCLYQYOJLQDQNA-BNWDXEGFSA-N,C17H24O7,340.1522,DTXSID30996346,DTXSID30996346,Compound_8006,Spectra_8006
8007,NULL,CAS_RN: NULL,"Methyl (6E)-7-(8-acetoxy-2,6-dimethyl-5,6,7,8-tetrahydro-1-naphthalenyl)-3,5-dihydroxy-6-heptenoate",CC1CC(C2=C(C1)C=CC(=C2/C=C/C(CC(CC(=O)OC)O)O)C)OC(=O)C,"InChI=1S/C22H30O6/c1-13-9-16-6-5-14(2)19(22(16)20(10-13)28-15(3)23)8-7-17(24)11-18(25)12-21(26)27-4/h5-8,13,17-18,20,24-25H,9-12H2,1-4H3/b8-7+",PLYNBLLEIDIMDU-BQYQJAHWSA-N,C22H30O6,390.2042,-,-,Compound_8007,Spectra_8007
8008,NULL,CAS_RN: NULL,"Methyl 5,6-diacetoxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,8-trioxohexadecahydro-2H-naphtho[1,2-h]isochromene-2-carboxylate",CC(=O)OC1C2C(C(=O)CC(C2(C3CC(=C)C4(C(C3(C1OC(=O)C)C)C(=O)OC(C4=O)(C)C(=O)OC)C)C)O)(C)C,"InChI=1S/C30H40O11/c1-13-11-16-28(7)18(34)12-17(33)26(4,5)20(28)19(39-14(2)31)22(40-15(3)32)29(16,8)21-23(35)41-30(9,25(37)38-10)24(36)27(13,21)6/h16,18-22,34H,1,11-12H2,2-10H3",FFXYBQSGDXRLHS-UHFFFAOYSA-N,C30H40O11,576.2571,-,-,Compound_8008,Spectra_8008
8009,NULL,CAS_RN: NULL,"Methyl (2R)-4-hydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzyl]-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydro-2-furancarboxylate",CC(=CCC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)C,"InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m1/s1",NGOLMNWQNHWEKU-XMMPIXPASA-N,C24H24O7,424.1522,-,-,Compound_8009,Spectra_8009
8010,NULL,CAS_RN: NULL,"(6E)-10-Heptyl-5,8,9-trihydroxy-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one",CCCCCCCC1C(C(/C=C/C(CCC(=O)O1)O)O)O,"InChI=1S/C16H28O5/c1-2-3-4-5-6-7-14-16(20)13(18)10-8-12(17)9-11-15(19)21-14/h8,10,12-14,16-18,20H,2-7,9,11H2,1H3/b10-8+",NGMQJZCKXKTQID-CSKARUKUSA-N,C16H28O5,300.1937,-,-,Compound_8010,Spectra_8010
8011,NULL,CAS_RN: NULL,"4-[(1S,3aR,4S,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenol",COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)OC,"InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21+/m0/s1",CPJKKWDCUOOTEW-VUEDXXQZSA-N,C21H24O6,372.1573,-,-,Compound_8011,Spectra_8011
8012,NULL,CAS_RN: NULL,"(4E)-3-Hydroxy-2,4-dimethyl-4-heptenamide",CC/C=C(\C)/C(C(C)C(=O)N)O,"InChI=1S/C9H17NO2/c1-4-5-6(2)8(11)7(3)9(10)12/h5,7-8,11H,4H2,1-3H3,(H2,10,12)/b6-5+",KYKBHRVKONYRBO-AATRIKPKSA-N,C9H17NO2,171.1259,-,-,Compound_8012,Spectra_8012
8013,NULL,CAS_RN: NULL,"5,7,9b-Trihydroxy-6,6,9a-trimethyl-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-1(3H)-one",CC1(C(CCC2(C1C(C=C3C2(C(=O)OC3)O)O)C)O)C,"InChI=1S/C15H22O5/c1-13(2)10(17)4-5-14(3)11(13)9(16)6-8-7-20-12(18)15(8,14)19/h6,9-11,16-17,19H,4-5,7H2,1-3H3",BWUOMAQMSRDZPZ-UHFFFAOYSA-N,C15H22O5,282.1467,-,-,Compound_8013,Spectra_8013
8014,38022-97-8,CAS_RN: 38022-97-8,"(1R,3S,5S,7R)-2,8-Dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol",CC(=C)[C@H]1C[C@H](C(=C)CC[C@H](C(=C)[C@H](C1)O)O)O,"InChI=1S/C15H24O3/c1-9(2)12-7-14(17)10(3)5-6-13(16)11(4)15(18)8-12/h12-18H,1,3-8H2,2H3/t12-,13+,14+,15-/m0/s1",QVMGKSVFLSTTEO-YJNKXOJESA-N,C15H24O3,252.1725,DTXSID50958986,DTXSID50958986,Compound_8014,Spectra_8014
8015,NULL,CAS_RN: NULL,"(1aR,2S,5S,6R,7R,7aS)-5-Methyl-1a-(3-methyl-2-buten-1-yl)-1a,3,5,6,7,7a-hexahydro-2H-oxireno[g]isochromene-2,6,7-triol",C[C@H]1[C@@H](C2=C(CO1)[C@@H]([C@@]3([C@H]([C@@H]2O)O3)CC=C(C)C)O)O,"InChI=1S/C15H22O5/c1-7(2)4-5-15-13(18)9-6-19-8(3)11(16)10(9)12(17)14(15)20-15/h4,8,11-14,16-18H,5-6H2,1-3H3/t8-,11-,12+,13-,14-,15+/m0/s1",ICHJNTDKHBXTFN-CMZGOGIXSA-N,C15H22O5,282.1467,-,-,Compound_8015,Spectra_8015
8016,NULL,CAS_RN: NULL,"5-[(3E)-2,5-Diacetoxy-3-methyl-3-penten-1-yl]-1,1,4a-trimethyl-6-methylene-8-oxodecahydronaphthalene-2,7-diyl diacetate",C/C(=C\COC(=O)C)/C(CC1C(=C)C(C(=O)C2C1(CCC(C2(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C,"InChI=1S/C28H40O9/c1-15(11-13-34-17(3)29)22(35-18(4)30)14-21-16(2)25(37-20(6)32)24(33)26-27(7,8)23(36-19(5)31)10-12-28(21,26)9/h11,21-23,25-26H,2,10,12-14H2,1,3-9H3/b15-11+",STOYMKJWHHPSDH-RVDMUPIBSA-N,C28H40O9,520.2672,-,-,Compound_8016,Spectra_8016
8017,24607-05-4,CAS_RN: 24607-05-4,Avocadyne,C#CCCCCCCCCCCCC(CC(CO)O)O,"InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h1,16-20H,3-15H2",OHLQBKZXSJYBMK-UHFFFAOYSA-N,C17H32O3,284.2351,DTXSID20947504,DTXSID20947504,Compound_8017,Spectra_8017
8018,74149-38-5,CAS_RN: 74149-38-5,Bisdethiobis(methylthio)gliotoxin,CN1C(=O)[C@@]2(CC3=CC=C[C@@H]([C@H]3N2C(=O)[C@@]1(CO)SC)O)SC,"InChI=1S/C15H20N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,10-11,18-19H,7-8H2,1-3H3/t10-,11-,14+,15+/m0/s1",OVBAGMZLGLXSBN-UOVKNHIHSA-N,C15H20N2O4S2,356.0864,DTXSID70995590,DTXSID70995590,Compound_8018,Spectra_8018
8019,NULL,CAS_RN: NULL,"(9-Acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) (E)-2-methylbut-2-enoate",C/C=C(\C)/C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C,"InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+",LYUZYPKZQDYMEE-IZZDOVSWSA-N,C21H22O7,386.1366,-,-,Compound_8019,Spectra_8019
8020,NULL,CAS_RN: NULL,"3,6,9-Tris(methylene)-2-oxododecahydroazuleno[4,5-b]furan-8-yl acetate",CC(=O)OC1CC2C(C1=C)C3C(CCC2=C)C(=C)C(=O)O3,"InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3",GKMFOEIZCLMZDE-UHFFFAOYSA-N,C17H20O4,288.1362,-,-,Compound_8020,Spectra_8020
8021,NULL,CAS_RN: NULL,8-(2-hydroxy-1-methoxy-3-methylbut-3-enyl)-7-methoxychromen-2-one,CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)O,"InChI=1S/C16H18O5/c1-9(2)14(18)16(20-4)13-11(19-3)7-5-10-6-8-12(17)21-15(10)13/h5-8,14,16,18H,1H2,2-4H3",DBPWCIPDCMVUFT-UHFFFAOYSA-N,C16H18O5,290.1154,-,-,Compound_8021,Spectra_8021
8022,NULL,CAS_RN: NULL,"(3E,12E)-3,12-Dimethyl-8-methylene-6,18-dioxatricyclo[14.2.1.0~5,9~]nonadeca-3,12,16(19)-triene-7,17-dione",C/C/1=C\CCC2=CC(C/C(=C/C3C(CC1)C(=C)C(=O)O3)/C)OC2=O,"InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+",KTYZKXFERQUCPX-SPUCVAIDSA-N,C20H24O4,328.1675,-,-,Compound_8022,Spectra_8022
8023,NULL,CAS_RN: NULL,"2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol",CC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC,"InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3",ULZFTGWWPHYLGI-UHFFFAOYSA-N,C21H26O6,374.1729,-,-,Compound_8023,Spectra_8023
8024,NULL,CAS_RN: NULL,"(2R,6aR,12aR)-6a-Hydroxy-2-(3-hydroxy-1-propen-2-yl)-8,9-dimethoxy-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one",COC1=C(C=C2C(=C1)[C@]3([C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO)O)OC,"InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3/t16-,20-,23-/m1/s1",MYQAATJJIDGOMQ-AYPBNUJASA-N,C23H22O8,426.1315,DTXSID40904836,DTXSID40904836,Compound_8024,Spectra_8024
8025,NULL,CAS_RN: NULL,"Dimethyl 2,4-bis(4-hydroxyphenyl)-1,3-cyclobutanedicarboxylate",COC(=O)C1C(C(C1C2=CC=C(C=C2)O)C(=O)OC)C3=CC=C(C=C3)O,"InChI=1S/C20H20O6/c1-25-19(23)17-15(11-3-7-13(21)8-4-11)18(20(24)26-2)16(17)12-5-9-14(22)10-6-12/h3-10,15-18,21-22H,1-2H3",OEWCQSJKSNWJTH-UHFFFAOYSA-N,C20H20O6,356.1260,DTXSID10904207,DTXSID10904207,Compound_8025,Spectra_8025
8026,NULL,CAS_RN: NULL,"1-[2-(1,3-Benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]-1,2-propanediol",CC1=C(OC2=C1C=C(C=C2)C(C(C)O)O)C3=CC4=C(C=C3)OCO4,"InChI=1S/C19H18O5/c1-10-14-7-12(18(21)11(2)20)3-5-15(14)24-19(10)13-4-6-16-17(8-13)23-9-22-16/h3-8,11,18,20-21H,9H2,1-2H3",BAUXUWNOTMKKET-UHFFFAOYSA-N,C19H18O5,326.1154,-,-,Compound_8026,Spectra_8026
8027,NULL,CAS_RN: NULL,"2,4-dihydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid",COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)(C(=O)O)O)O,"InChI=1S/C20H24O8/c1-27-17-8-12(3-5-15(17)22)7-14(11-21)20(26,19(24)25)10-13-4-6-16(23)18(9-13)28-2/h3-6,8-9,14,21-23,26H,7,10-11H2,1-2H3,(H,24,25)",AHGPVQKOFUZLOJ-UHFFFAOYSA-N,C20H24O8,392.1471,-,-,Compound_8027,Spectra_8027
8028,36519-25-2,CAS_RN: 36519-25-2,Neosolaniol,CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1",TVZHDVCTOCZDNE-WVJYZQHISA-N,C19H26O8,382.1628,-,-,Compound_8028,Spectra_8028
8029,NULL,CAS_RN: NULL,"(3S,4R)-3-(1-hydroxyhexyl)-4-(hydroxymethyl)oxolan-2-one",CCCCCC([C@@H]1[C@@H](COC1=O)CO)O,"InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3/t8-,9?,10+/m1/s1",ONFPUQOPHZOEKF-FIBVVXLUSA-N,C11H20O4,216.1362,-,-,Compound_8029,Spectra_8029
8030,537-15-5,CAS_RN: 537-15-5,Rosmarinic acid,C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,"InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1",DOUMFZQKYFQNTF-WUTVXBCWSA-N,C18H16O8,360.0845,DTXSID20896987,DTXSID20896987,Compound_8030,Spectra_8030
8031,NULL,CAS_RN: NULL,"(3S)-5-[(1S,2R,4S,4aR,8aR)-4-{[4-O-(6-O-Acetyl-beta-D-glucopyranosyl)-6-deoxy-alpha-L-mannopyranosyl]oxy}-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methyl-1-penten-3-yl 6-deox\u000d\u000ay-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranoside",C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC[C@@](C)(C=C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O)CCC=C2C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)O)O,"InChI=1S/C46H76O20/c1-11-44(8,66-43-37(57)33(53)39(23(6)61-43)64-41-34(54)30(50)28(48)21(4)59-41)15-16-45(9)20(3)17-27(46(10)19(2)13-12-14-26(45)46)63-40-36(56)32(52)38(22(5)60-40)65-42-35(55)31(51)29(49)25(62-42)18-58-24(7)47/h11,13,20-23,25-43,48-57H,1,12,14-18H2,2-10H3/t20-,21+,22+,23-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44-,45+,46+/m1/s1",YGAXNRUXTMXSJA-LDGQGHTNSA-N,C46H76O20,948.4930,-,-,Compound_8031,Spectra_8031
8032,NULL,CAS_RN: NULL,"2-Hydroxy-3-(5-hydroxy-7,8-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside",COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC,"InChI=1S/C23H24O12/c1-31-14-7-11(26)16-10(25)6-13(33-22(16)21(14)32-2)9-4-3-5-12(17(9)27)34-23-20(30)19(29)18(28)15(8-24)35-23/h3-7,15,18-20,23-24,26-30H,8H2,1-2H3/t15-,18-,19+,20-,23-/m1/s1",JCUIPEIMZRLNKQ-BSTKLLGTSA-N,C23H24O12,492.1268,-,-,Compound_8032,Spectra_8032
8033,NULL,CAS_RN: NULL,2-Oxo-2H-chromen-7-yl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside,C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)O)O,"InChI=1S/C20H24O12/c21-10-6-28-19(17(26)14(10)23)29-7-12-15(24)16(25)18(27)20(32-12)30-9-3-1-8-2-4-13(22)31-11(8)5-9/h1-5,10,12,14-21,23-27H,6-7H2/t10-,12-,14+,15-,16+,17-,18-,19+,20-/m1/s1",FCJIWTZAADYCGI-LUFRPPBASA-N,C20H24O12,456.1268,-,-,Compound_8033,Spectra_8033
8034,NULL,CAS_RN: NULL,"5-[[4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid",CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)O)COC(=O)CC(C)(CC(=O)O)O)O)O)O,"InChI=1S/C34H40O19/c1-13-23(40)25(42)27(44)32(49-13)52-30-19(12-48-21(39)11-34(2,46)10-20(37)38)51-33(28(45)26(30)43)53-31-24(41)22-17(36)8-16(47-3)9-18(22)50-29(31)14-4-6-15(35)7-5-14/h4-9,13,19,23,25-28,30,32-33,35-36,40,42-46H,10-12H2,1-3H3,(H,37,38)",VGOJYSUPEJWUNN-UHFFFAOYSA-N,C34H40O19,752.2164,-,-,Compound_8034,Spectra_8034
8035,NULL,CAS_RN: NULL,"(2S,3R)-3,5-Dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside",C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O,"InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)29-11-5-13(24)12-7-14(25)20(30-15(12)6-11)9-1-3-10(23)4-2-9/h1-6,14,16-28H,7-8H2/t14-,16-,17-,18+,19-,20+,21-/m1/s1",BUZPALUBBJZNNV-ZZIZYRMTSA-N,C21H24O10,436.1369,-,-,Compound_8035,Spectra_8035
8036,NULL,CAS_RN: NULL,4-{(E)-2-[3-(beta-D-Glucopyranosyloxy)-5-hydroxyphenyl]vinyl}-2-methoxyphenyl beta-D-glucopyranoside,COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"InChI=1S/C27H34O14/c1-37-17-8-12(4-5-16(17)39-27-25(36)23(34)21(32)19(11-29)41-27)2-3-13-6-14(30)9-15(7-13)38-26-24(35)22(33)20(31)18(10-28)40-26/h2-9,18-36H,10-11H2,1H3/b3-2+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1",SKQIOEZYEYGYEH-KFPNGALKSA-N,C27H34O14,582.1949,-,-,Compound_8036,Spectra_8036
8037,NULL,CAS_RN: NULL,"Myricitrin 2\""-O-gallate",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O,"InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3/t8-,19-,23+,26+,28-/m0/s1",IXDHJNNHLVGCLC-MXXRNXGISA-N,C28H24O16,616.1064,-,-,Compound_8037,Spectra_8037
8038,NULL,CAS_RN: NULL,"2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol",CC(/C=C/C1(C(CC(CC1(C)O)O)(C)C)O)OC2C(C(C(C(O2)CO)O)O)O,"InChI=1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+",XZRJEYQBLXDNNU-AATRIKPKSA-N,C19H34O9,406.2203,-,-,Compound_8038,Spectra_8038
8039,NULL,CAS_RN: NULL,"[(3R,3aR,4S,9aS,9bR)-4-Hydroxy-3,6-dimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methyl beta-D-glucopyranoside",C[C@@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O,"InChI=1S/C21H28O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,8,10,12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,10+,12-,14-,15+,16-,17+,18-,19+,21-/m1/s1",ZEMSXERQBUSFBA-KMYOWJDCSA-N,C21H28O10,440.1682,-,-,Compound_8039,Spectra_8039
8040,NULL,CAS_RN: NULL,"(1S,2S,4S,5R,6R,7S,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-5-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0~1,6~]dodecane-4,7-diyl di(3-furoate)",CCC(C)C(=O)O[C@H]1[C@H](C[C@]([C@]23[C@@]1([C@H](C[C@H]([C@H]2OC(=O)C)C(O3)(C)C)OC(=O)C4=COC=C4)COC(=O)C)(C)O)OC(=O)C5=COC=C5,"InChI=1S/C34H42O14/c1-8-18(2)28(37)47-27-24(45-29(38)21-9-11-41-15-21)14-32(7,40)34-26(44-20(4)36)23(31(5,6)48-34)13-25(33(27,34)17-43-19(3)35)46-30(39)22-10-12-42-16-22/h9-12,15-16,18,23-27,40H,8,13-14,17H2,1-7H3/t18?,23-,24+,25+,26-,27+,32+,33-,34+/m1/s1",REUGOQDHLPXDSB-JEZMLUOZSA-N,C34H42O14,674.2575,-,-,Compound_8040,Spectra_8040
8041,NULL,CAS_RN: NULL,"[(3R,3aS,9aS,9bS)-3,6-Dimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methyl beta-D-glucopyranoside",C[C@@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C,"InChI=1S/C21H28O9/c1-8-3-4-11-9(2)20(27)30-19(11)15-10(5-12(23)14(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h5,9,11,13,15-19,21-22,24-26H,3-4,6-7H2,1-2H3/t9-,11+,13-,15+,16-,17+,18-,19+,21-/m1/s1",BUHZTPLXMFRPCK-MBYZHAKNSA-N,C21H28O9,424.1733,-,-,Compound_8041,Spectra_8041
8042,NULL,CAS_RN: NULL,"(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[6,15-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3CC4CCC5C(C4(CC3O)C)CCC6(C5CC7C6C(C(O7)(CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)CO)O)O)O)O)O,"InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23?,24?,25?,26?,27?,28+,29+,30?,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43?,44?,45?/m0/s1",WROHFEWGWYQNPP-UCDNYNMGSA-N,C45H76O19,920.4981,-,-,Compound_8042,Spectra_8042
8043,NULL,CAS_RN: NULL,"(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,12-Triacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-5,8-diyl dibenzoate",C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C,"InChI=1S/C37H42O13/c1-20-18-27(45-22(3)39)30(49-34(43)26-16-12-9-13-17-26)36(19-44-21(2)38)32(47-24(5)41)29(48-33(42)25-14-10-8-11-15-25)28-31(46-23(4)40)37(20,36)50-35(28,6)7/h8-17,20,27-32H,18-19H2,1-7H3/t20-,27+,28-,29-,30+,31-,32-,36+,37-/m1/s1",PACOALGXOJLUSI-CEVVBJQHSA-N,C37H42O13,694.2625,-,-,Compound_8043,Spectra_8043
8044,NULL,CAS_RN: NULL,"(1S,2S,4S,5R,6R,7S,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-4,5,7-triyl tri(3-furoate)",CC(=O)OC[C@]12[C@H](C[C@@H]3[C@H]([C@@]1([C@@](C[C@@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C5=COC=C5)(C)O)OC3(C)C)OC(=O)C)OC(=O)C6=COC=C6,"InChI=1S/C34H36O15/c1-18(35)44-17-33-25(47-29(38)21-7-10-42-15-21)12-23-26(45-19(2)36)34(33,49-31(23,3)4)32(5,40)13-24(46-28(37)20-6-9-41-14-20)27(33)48-30(39)22-8-11-43-16-22/h6-11,14-16,23-27,40H,12-13,17H2,1-5H3/t23-,24+,25+,26-,27+,32+,33-,34+/m1/s1",FILAAKXJIYRSAW-IIQYZKLLSA-N,C34H36O15,684.2054,-,-,Compound_8044,Spectra_8044
8045,NULL,CAS_RN: NULL,"(1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-Diacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-4,5,8-triyl tribenzoate",C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6,"InChI=1S/C42H44O13/c1-24-22-31(52-37(46)28-16-10-7-11-17-28)34(54-39(48)30-20-14-9-15-21-30)41(23-49-25(2)43)36(51-27(4)45)33(53-38(47)29-18-12-8-13-19-29)32-35(50-26(3)44)42(24,41)55-40(32,5)6/h7-21,24,31-36H,22-23H2,1-6H3/t24-,31+,32-,33-,34+,35-,36-,41+,42-/m1/s1",MGHSCXCFVZJHPT-SHPXBDENSA-N,C42H44O13,756.2782,-,-,Compound_8045,Spectra_8045
8046,NULL,CAS_RN: NULL,"[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(CO5)O)O)O)O)O,"InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+",UDHCHDJLZGYDDM-QPJJXVBHSA-N,C34H44O19,756.2477,-,-,Compound_8046,Spectra_8046
8047,NULL,CAS_RN: NULL,"2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-deoxy-beta-L-mannopyranosyl)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside",C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O,"InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29?/m0/s1",FNMHEHXNBNCPCI-KAUJWNRDSA-N,C29H36O15,624.2054,-,-,Compound_8047,Spectra_8047
8048,84041-80-5,CAS_RN: 84041-80-5,"1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O,"InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1",RATQVALKDAUZBW-XPMKZLBQSA-N,C34H28O22,788.1072,DTXSID80904234,DTXSID80904234,Compound_8048,Spectra_8048
8049,NULL,CAS_RN: NULL,"(1aS,1bS,2S,5aR,6S,6aS)-6-({6-Deoxy-4-O-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-gl\u000d\u000aucopyranoside",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)OC,"InChI=1S/C31H40O16/c1-13-25(44-18(34)8-5-14-3-6-15(40-2)7-4-14)22(37)24(39)29(42-13)45-26-16-9-10-41-28(19(16)31(12-33)27(26)47-31)46-30-23(38)21(36)20(35)17(11-32)43-30/h3-10,13,16-17,19-30,32-33,35-39H,11-12H2,1-2H3/b8-5+/t13-,16+,17+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+/m0/s1",RTCISXKUWWQSRF-FKGKEHBJSA-N,C31H40O16,668.2316,-,-,Compound_8049,Spectra_8049
8050,NULL,CAS_RN: NULL,"[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)C,"InChI=1S/C34H42O17/c1-15-26(45-16(2)37)28(48-21(39)10-9-18-7-5-4-6-8-18)29(46-17(3)38)33(44-15)49-27-19-11-12-43-31(22(19)34(14-36)30(27)51-34)50-32-25(42)24(41)23(40)20(13-35)47-32/h4-12,15,19-20,22-33,35-36,40-42H,13-14H2,1-3H3/b10-9+/t15-,19+,20+,22+,23+,24-,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+/m0/s1",XTDOKCBBQODVJW-LTDPXCIYSA-N,C34H42O17,722.2422,-,-,Compound_8050,Spectra_8050
8051,NULL,CAS_RN: NULL,"Methyl (3Z)-4-(2-{[5-(1,3-dihydroxy-2-propanyl)-3-{2-[(3Z)-3-ethylidene-2-(hexopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetoxy}-2-methylcyclopentyl]methoxy}-2-oxoethyl)-3-ethyliden\u000d\u000ae-2-(hexopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate",C/C=C\1/C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)CO)OC(=O)CC\4C(=COC(/C4=C\C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)C,"InChI=1S/C44H64O24/c1-6-20-23(26(39(57)59-4)16-62-41(20)67-43-37(55)35(53)33(51)29(13-47)65-43)9-31(49)61-15-25-18(3)28(8-22(25)19(11-45)12-46)64-32(50)10-24-21(7-2)42(63-17-27(24)40(58)60-5)68-44-38(56)36(54)34(52)30(14-48)66-44/h6-7,16-19,22-25,28-30,33-38,41-48,51-56H,8-15H2,1-5H3/b20-6-,21-7-",QGVKUNWDVOEJOC-ONARIXCTSA-N,C44H64O24,976.3788,-,-,Compound_8051,Spectra_8051
8052,NULL,CAS_RN: NULL,"[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate",C[C@H](CC/C=C(\C)/C(=O)OC1C(C(C(C(O1)CO)O)O)O)[C@H]2CC([C@@]3([C@@]2(C(C[C@]45C3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)O)C)C)O,"InChI=1S/C47H76O19/c1-20(8-7-9-21(2)39(60)66-42-38(59)34(55)32(53)24(16-48)63-42)22-14-28(50)45(6)27-11-10-26-43(3,4)30(12-13-46(26)19-47(27,46)15-29(51)44(22,45)5)65-41-37(58)35(56)33(54)25(64-41)18-62-40-36(57)31(52)23(49)17-61-40/h9,20,22-38,40-42,48-59H,7-8,10-19H2,1-6H3/b21-9+/t20-,22-,23?,24?,25?,26+,27?,28?,29?,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41+,42?,44+,45-,46-,47+/m1/s1",NZBYUSXAWFZDAY-SDCBSSCYSA-N,C47H76O19,944.4981,-,-,Compound_8052,Spectra_8052
8053,NULL,CAS_RN: NULL,"(1aS,2S,6S,6aS)-6-({6-Deoxy-3-O-(beta-D-glucopyranosyl)-4-O-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]\u000d\u000apyran-2-yl beta-D-glucopyranoside",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]3[C@](O3)(C4C2C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)OC,"InChI=1S/C37H50O21/c1-14-29(54-20(41)8-5-15-3-6-16(49-2)7-4-15)31(56-34-26(46)24(44)22(42)18(11-38)52-34)28(48)36(51-14)55-30-17-9-10-50-33(21(17)37(13-40)32(30)58-37)57-35-27(47)25(45)23(43)19(12-39)53-35/h3-10,14,17-19,21-36,38-40,42-48H,11-13H2,1-2H3/b8-5+/t14-,17?,18+,19+,21?,22+,23+,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+/m0/s1",JKLAVFMVEROOKJ-ARADSITGSA-N,C37H50O21,830.2845,-,-,Compound_8053,Spectra_8053
8054,NULL,CAS_RN: NULL,"2,2'-{[(5R,6R,7S,9S,11R,18S,19S)-19-Amino-11,16,18-trihydroxy-5,9-dimethyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid",CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCC(C[C@@H]([C@H](C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O,"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22?,23?,24+,25?,26-,27-,32+/m0/s1",UVBUBMSSQKOIBE-SDFZSQMVSA-N,C34H59NO15,721.3885,-,-,Compound_8054,Spectra_8054
8055,NULL,CAS_RN: NULL,"(3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone",CCC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C,"InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22?,23-,24-,25-,26+,27+,28+/m0/s1",UQCSETXJXJTMKO-HLRZJIOYSA-N,C34H59N3O9,653.4251,-,-,Compound_8055,Spectra_8055
8056,15630-64-5,CAS_RN: 15630-64-5,Cyclo(glycyl-N~5~-acetyl-N~5~-hydroxyornithyl-N~5~-acetyl-N~5~-hydroxyornithyl-N~5~-acetyl-N~5~-hydroxyornithylglycylglycyl),CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O,"InChI=1S/C27H45N9O12/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)",ZFDAUYPBCXMSBF-UHFFFAOYSA-N,C27H45N9O12,687.3188,DTXSID40935423,DTXSID40935423,Compound_8056,Spectra_8056
8057,NULL,CAS_RN: NULL,"12-Benzyl-3-isobutyl-6,9-diisopropyl-5,8-dimethyldodecahydro-1H,3H-pyrrolo[1,2-q][1,4,7,10,13,17]oxapentaazacyclononadecine-1,4,7,10,13,17(14H)-hexone",CC(C)CC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)NCCC(=O)N2CCCC2C(=O)O1)CC3=CC=CC=C3)C(C)C)C)C(C)C)C,"InChI=1S/C35H53N5O7/c1-21(2)19-27-33(44)39(8)30(23(5)6)34(45)38(7)29(22(3)4)32(43)37-25(20-24-13-10-9-11-14-24)31(42)36-17-16-28(41)40-18-12-15-26(40)35(46)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,42)(H,37,43)",RPJBXUNEXVNBIF-UHFFFAOYSA-N,C35H53N5O7,655.3945,-,-,Compound_8057,Spectra_8057
8058,NULL,CAS_RN: NULL,"(30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-30,34-diene-2,6,10,14,18,22,26,27-octol",C/C(=C\CC/C(=C/COC1C(C(C(C(O1)CO)O)O)O)/C)/CCC(C(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C)O)O)O)O)O)O)O)O,"InChI=1S/C51H98O14/c1-37(18-11-19-38(2)22-35-64-44-43(56)42(55)41(54)39(36-52)65-44)20-21-40(53)51(10,63)34-17-33-50(9,62)32-16-31-49(8,61)30-15-29-48(7,60)28-14-27-47(6,59)26-13-25-46(5,58)24-12-23-45(3,4)57/h18,22,39-44,52-63H,11-17,19-21,23-36H2,1-10H3/b37-18+,38-22+",ROOSGBDAZNISLI-XUBBLTFPSA-N,C51H98O14,934.6957,-,-,Compound_8058,Spectra_8058
8059,NULL,CAS_RN: NULL,"(2E,6E)-10,11,15,19,23,27,31-Heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethyl-2,6,34-hexatriacontatrien-1-yl beta-D-glucopyranoside",CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C(CC/C(=C/CC/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)O)O)O)O)O)O)O)C,"InChI=1S/C51H96O13/c1-37(2)18-12-24-46(5,57)25-13-26-47(6,58)27-14-28-48(7,59)29-15-30-49(8,60)31-16-32-50(9,61)33-17-34-51(10,62)41(53)22-21-38(3)19-11-20-39(4)23-35-63-45-44(56)43(55)42(54)40(36-52)64-45/h18-19,23,40-45,52-62H,11-17,20-22,24-36H2,1-10H3/b38-19+,39-23+/t40-,41?,42-,43+,44-,45-,46?,47?,48?,49?,50?,51?/m1/s1",MONOOAYGIBRELN-REQVTYDXSA-N,C51H96O13,916.6851,-,-,Compound_8059,Spectra_8059
8060,NULL,CAS_RN: NULL,"3-(1H-Indol-3-ylmethyl)-9,15-diisopropyl-6,18-dimethyl-12-(1-phenylethyl)-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone",CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCC(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C)C(C)C4=CC=CC=C4)C(C)C,"InChI=1S/C41H56N8O7/c1-22(2)33-39(54)45-26(7)36(51)46-31(20-28-21-43-30-17-12-11-16-29(28)30)38(53)42-19-13-18-32(50)44-25(6)37(52)47-34(23(3)4)40(55)49-35(41(56)48-33)24(5)27-14-9-8-10-15-27/h8-12,14-17,21-26,31,33-35,43H,13,18-20H2,1-7H3,(H,42,53)(H,44,50)(H,45,54)(H,46,51)(H,47,52)(H,48,56)(H,49,55)",NZNSTOHSZZLSNP-UHFFFAOYSA-N,C41H56N8O7,772.4272,-,-,Compound_8060,Spectra_8060
8061,NULL,CAS_RN: NULL,"1-O-[5-({5-[(3,5-Dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoyl]hexitol",CCCCCC(CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)OCC(C(C(C(CO)O)O)O)O)O)O)O)O,"InChI=1S/C36H68O15/c1-4-7-10-13-24(38)16-25(39)20-33(45)50-29(15-12-9-6-3)18-27(41)21-34(46)51-28(14-11-8-5-2)17-26(40)19-32(44)49-23-31(43)36(48)35(47)30(42)22-37/h24-31,35-43,47-48H,4-23H2,1-3H3",VVUAHGLHHLVKDR-UHFFFAOYSA-N,C36H68O15,740.4558,-,-,Compound_8061,Spectra_8061
8062,27482-50-4,CAS_RN: 27482-50-4,"3-(3-sec-Butyl-6-isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl)-2-methylpropanoic acid",CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C(=O)O)C)C)C(C)C)C,"InChI=1S/C30H49N5O9/c1-9-17(4)23-28(40)34(8)24(16(2)3)29(41)33(7)19(6)25(37)31-13-12-22(36)44-21(15-18(5)30(42)43)27(39)35-14-10-11-20(35)26(38)32-23/h16-21,23-24H,9-15H2,1-8H3,(H,31,37)(H,32,38)(H,42,43)",WTVZRLMVNARECX-UHFFFAOYSA-N,C30H49N5O9,623.3530,DTXSID00950177,DTXSID00950177,Compound_8062,Spectra_8062
8063,NULL,CAS_RN: NULL,"2-[(2E,6E,10Z)-14,15-Dihydroxy-11-(hydroxymethyl)-3,7,15-trimethyl-2,6,10-hexadecatrien-1-yl]-2,4,6,9-tetrahydroxy-5,7-dimethyl-1H-phenalene-1,3(2H)-dione",CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)C(C2=O)(C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CCC(C(C)(C)O)O)\CO)O)O)C)O)O,"InChI=1S/C35H46O9/c1-19(11-8-12-23(18-36)13-14-25(38)34(5,6)43)9-7-10-20(2)15-16-35(44)32(41)27-24(37)17-21(3)26-28(27)29(33(35)42)31(40)22(4)30(26)39/h9,12,15,17,25,36-40,43-44H,7-8,10-11,13-14,16,18H2,1-6H3/b19-9+,20-15+,23-12-",YKKQCMZRKKBHMY-FOMYIXLOSA-N,C35H46O9,610.3142,-,-,Compound_8063,Spectra_8063
8064,NULL,CAS_RN: NULL,"(1S,2S,8xi,9beta,16alpha,17xi)-2,16,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholesta-5,25-dien-1-yl beta-D-glucopyranoside",CC(=C)CCC(=O)[C@@](C)(C1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3(C2CC=C4C3C[C@@H]([C@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)C)O)O,"InChI=1S/C36H56O11/c1-17(2)9-12-24(40)36(8,45)29-21(39)14-33(5)23-11-10-18-19(35(23,7)25(41)15-34(29,33)6)13-20(38)30(32(18,3)4)47-31-28(44)27(43)26(42)22(16-37)46-31/h10,19-23,26-31,37-39,42-45H,1,9,11-16H2,2-8H3/t19?,20-,21+,22+,23?,26+,27-,28+,29?,30+,31-,33-,34+,35-,36-/m0/s1",KISJFUMXCJBLJV-ZZDFEWANSA-N,C36H56O11,664.3823,-,-,Compound_8064,Spectra_8064
8065,NULL,CAS_RN: NULL,3-(1-Benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-phenethyl-2H-pyrrol-5-one,CCCCCOC1=C(C=C(C=C1)C2C(=C(C(=O)N2CCC3=CC=CC=C3)O)C(=O)C4=CC5=CC=CC=C5O4)OC,"InChI=1S/C33H33NO6/c1-3-4-10-19-39-26-16-15-24(21-27(26)38-2)30-29(31(35)28-20-23-13-8-9-14-25(23)40-28)32(36)33(37)34(30)18-17-22-11-6-5-7-12-22/h5-9,11-16,20-21,30,36H,3-4,10,17-19H2,1-2H3",XKTRGVOYIWZGJH-UHFFFAOYSA-N,C33H33NO6,539.2308,-,-,Compound_8065,Spectra_8065
8066,NULL,CAS_RN: NULL,"2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylpropanoyl)amino]ethyl-diethylazanium",CC[NH+](CC)CCN(C1=NC2=C(C=C(C=C2S1)C)C)C(=O)CCC3=CC=CC=C3,"InChI=1S/C24H31N3OS/c1-5-26(6-2)14-15-27(22(28)13-12-20-10-8-7-9-11-20)24-25-23-19(4)16-18(3)17-21(23)29-24/h7-11,16-17H,5-6,12-15H2,1-4H3/p+1",IVKJJPVVQFNGHN-UHFFFAOYSA-O,C24H32N3OS,410.2266,-,-,Compound_8066,Spectra_8066
8067,NULL,CAS_RN: NULL,4-(3-Hydroxybutyl)phenyl beta-D-glucopyranoside,CC(CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O,"InChI=1S/C16H24O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9?,12-,13-,14+,15-,16-/m1/s1",SCUSKAVTYFDOEU-YLHHEPAUSA-N,C16H24O7,328.1522,-,-,Compound_8067,Spectra_8067
8068,NULL,CAS_RN: NULL,"[1,2-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-10-yl] acetate",CC(C)C1C(C(C2C1(CCC3(C2(CC=C4C3CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)C)C)C)O)O,"InChI=1S/C38H62O10/c1-18(2)25-27(42)29(44)31-35(25,6)14-15-37(8)21-10-11-24-34(4,5)32(48-33-30(45)28(43)26(41)23(17-39)47-33)22(46-19(3)40)16-36(24,7)20(21)12-13-38(31,37)9/h12,18,21-33,39,41-45H,10-11,13-17H2,1-9H3",IFFDZLRWLNUFOX-UHFFFAOYSA-N,C38H62O10,678.4343,-,-,Compound_8068,Spectra_8068
8069,NULL,CAS_RN: NULL,quercetin 3-O-rhamnoside-7-O-glucoside,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1",MCTZMXCUYPDYNE-AHHFARBASA-N,C27H30O16,610.1534,-,-,Compound_8069,Spectra_8069
8070,NULL,CAS_RN: NULL,"(1'R,2'R,3S,3aS,4R,4'R,8'S,12'R,15'R)-15'-Acetoxy-5-[(2R)-5-hydroxy-2-pentanyl]-2',6,11'-trimethyl-7'-methylene-2,6'-dioxo-3a,4,7,7a-tetrahydrospiro[1-benzofuran-3,13'-[5]oxatetracyclo[10.2.1.0~1,10~.\u000d\u000a0~4,8~]pentadec[10]en]-4-yl 2-methylbutanoate",CCC(C)C(=O)O[C@@H]1[C@@H]2[C@H](CC(=C1[C@H](C)CCCO)C)OC(=O)[C@]23C[C@@]45[C@@H](C[C@@H]6[C@@H](CC4=C([C@H]3C5OC(=O)C)C)C(=C)C(=O)O6)C,"InChI=1S/C37H50O9/c1-9-17(2)33(40)46-31-28(18(3)11-10-12-38)19(4)13-27-30(31)37(35(42)45-27)16-36-20(5)14-26-24(21(6)34(41)44-26)15-25(36)22(7)29(37)32(36)43-23(8)39/h17-18,20,24,26-27,29-32,38H,6,9-16H2,1-5,7-8H3/t17?,18-,20-,24+,26-,27+,29+,30+,31+,32?,36-,37+/m1/s1",BSGBVUOHKNZIES-RRLUUNRYSA-N,C37H50O9,638.3455,-,-,Compound_8070,Spectra_8070
8071,NULL,CAS_RN: NULL,"4a-(alpha-D-Glucopyranosyloxy)-2,3,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-5-tetraphenyl 2-thio-alpha-D-glucopyranoside",CC1(CC2(C(=CC3=C(C2(C(=O)C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)S)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,"InChI=1S/C31H36O18S/c1-29(44)8-30(49-27-23(41)21(39)19(37)12(6-32)46-27)14(48-28-24(50)22(40)20(38)13(7-33)47-28)5-10-16(31(30,45)26(43)25(29)42)18(36)9-3-2-4-11(34)15(9)17(10)35/h2-5,12-13,19-25,27-28,32-34,37-42,44-45,50H,6-8H2,1H3/t12-,13-,19-,20-,21+,22+,23-,24-,25?,27-,28-,29?,30?,31?/m1/s1",GTNPVPDWWGQDMU-QMMNKCGOSA-N,C31H36O18S,728.1622,-,-,Compound_8071,Spectra_8071
8072,NULL,CAS_RN: NULL,"4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-(beta-D-glucopyranosyloxy)phenyl beta-D-glucopyranoside",C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,"InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)40-13-2-1-9(14-6-12(32)19-11(31)4-10(30)5-16(19)39-14)3-15(13)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1",XKAYFELZCPZDEK-IPOZFMEPSA-N,C27H30O16,610.1534,-,-,Compound_8072,Spectra_8072
8073,NULL,CAS_RN: NULL,"5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside",COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC)O,"InChI=1S/C24H26O13/c1-32-11-6-9(4-5-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1",NYTZRFVFIRTFIX-NPVWYNPDSA-N,C24H26O13,522.1373,-,-,Compound_8073,Spectra_8073
8074,NULL,CAS_RN: NULL,"(2E)-3-[4-({2-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)-3-methoxyphenyl]acrylic acid",COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O,"InChI=1S/C21H28O13/c1-30-12-6-10(3-5-14(24)25)2-4-11(12)32-19-17(16(27)15(26)13(7-22)33-19)34-20-18(28)21(29,8-23)9-31-20/h2-6,13,15-20,22-23,26-29H,7-9H2,1H3,(H,24,25)/b5-3+/t13-,15-,16+,17-,18+,19-,20+,21-/m1/s1",WJKBOZUMKGXZHT-ODBGGHPZSA-N,C21H28O13,488.1530,-,-,Compound_8074,Spectra_8074
8075,NULL,CAS_RN: NULL,"3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14,16-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O,"InChI=1S/C35H52O15/c1-15-30(50-32-28(43)26(41)25(40)22(12-36)49-32)27(42)29(44)31(47-15)48-18-5-8-34(14-37)17(10-18)3-4-20-19(34)6-7-33(2)24(16-9-23(39)46-13-16)21(38)11-35(20,33)45/h9,14-15,17-22,24-32,36,38,40-45H,3-8,10-13H2,1-2H3/t15-,17?,18?,19?,20?,21?,22+,24?,25+,26-,27-,28+,29+,30-,31-,32-,33?,34?,35?/m0/s1",PKLYKXCZFIDRLH-VAXRPSRISA-N,C35H52O15,712.3306,-,-,Compound_8075,Spectra_8075
8076,NULL,CAS_RN: NULL,"2-(4-Hydroxyphenyl)ethyl 2,6-bis-O-{[(3Z)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}-beta-D-glucopyranoside",C/C=C\1/C(C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)OC(=O)CC\5C(=COC(/C5=C\C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)O)O,"InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-46-39(60)36(57)33(54)28(15-49)70-46)13-31(52)67-19-30-35(56)38(59)41(48(72-30)66-12-11-20-7-9-21(51)10-8-20)73-32(53)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-47-40(61)37(58)34(55)29(16-50)71-47/h5-10,17-18,24-25,28-30,33-41,44-51,54-61H,11-16,19H2,1-4H3/b22-5-,23-6-/t24?,25?,28-,29-,30-,33-,34-,35-,36+,37+,38+,39-,40-,41-,44?,45?,46+,47+,48-/m1/s1",MFZDFMOKBMJUGB-HHKUBXQUSA-N,C48H64O27,1072.3635,-,-,Compound_8076,Spectra_8076
8077,NULL,CAS_RN: NULL,Mauritianin,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O,"InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3",WRXVPTMENPZUIZ-UHFFFAOYSA-N,C33H40O19,740.2164,-,-,Compound_8077,Spectra_8077
8078,NULL,CAS_RN: NULL,"3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-8-yl acetate",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3OC(=O)C)OC)O)C4=CC(=C(C=C4)O)O)O)O)O,"InChI=1S/C24H24O13/c1-8-16(29)18(31)19(32)24(34-8)37-23-17(30)15-13(28)7-14(33-3)21(35-9(2)25)22(15)36-20(23)10-4-5-11(26)12(27)6-10/h4-8,16,18-19,24,26-29,31-32H,1-3H3/t8-,16-,18+,19+,24-/m0/s1",XCQNRWMPPLJRCM-PZSVWFBASA-N,C24H24O13,520.1217,-,-,Compound_8078,Spectra_8078
8079,NULL,CAS_RN: NULL,"(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol",COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15-/m1/s1",NBLLRWANAFOKON-ZHZXCYKASA-N,C15H22O9,346.1264,-,-,Compound_8079,Spectra_8079
8080,NULL,CAS_RN: NULL,"(2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid",C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O,"InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23?,24?,25-,26-,27-,28+,29-,30+,31-,32-,34-,35?,39-,40+,41+,42-/m0/s1",BQPYEFAVIPEQIK-XLZBYWMYSA-N,C42H66O14,794.4453,-,-,Compound_8080,Spectra_8080
8081,NULL,CAS_RN: NULL,"4-[7-Hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl 6-deoxy-alpha-D-mannopyranoside",C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(C=C(C=C2)C3C(C4=CC(=CC(=C4O3)O)CCCO)CO)OC)O)O)O,"InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16?,20-,21+,22+,23?,25-/m1/s1",PHHIEOZUONPPQY-AIVHQYJCSA-N,C25H32O10,492.1995,-,-,Compound_8081,Spectra_8081
8082,NULL,CAS_RN: NULL,"(2S,3R,4S,5R)-2-[[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol",CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CC=C6C4(C3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)O,"InChI=1S/C35H54O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17?,18-,19?,20?,22?,23+,24-,25?,26?,27+,28?,31?,32?,33?,34?,35?/m1/s1",LTVCFOSNIVVOBK-RSGHPYSYSA-N,C35H54O9,618.3768,-,-,Compound_8082,Spectra_8082
8083,NULL,CAS_RN: NULL,Fasciculic acid B,CC(CCC(C(C)(C)O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CC(C(C4(C)C)O)OC(=O)CC(C)(CC(=O)O)O)C)O)C)C,"InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40)",SWRXIGFQDQTNKP-UHFFFAOYSA-N,C36H60O9,636.4237,-,-,Compound_8083,Spectra_8083
8084,NULL,CAS_RN: NULL,"1,7-Bis(3,4-dihydroxyphenyl)-5-oxo-3-heptanyl 6-O-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-beta-D-glucopyranoside",COC1=C(C=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(CCC3=CC(=C(C=C3)O)O)CC(=O)CCC4=CC(=C(C=C4)O)O)O)O)O)OC,"InChI=1S/C36H42O14/c1-46-29-13-7-22(17-30(29)47-2)8-14-32(42)48-19-31-33(43)34(44)35(45)36(50-31)49-24(10-4-21-6-12-26(39)28(41)16-21)18-23(37)9-3-20-5-11-25(38)27(40)15-20/h5-8,11-17,24,31,33-36,38-41,43-45H,3-4,9-10,18-19H2,1-2H3/b14-8+/t24?,31-,33-,34+,35-,36-/m1/s1",QXXKEARZEYWTST-QLHFFRPFSA-N,C36H42O14,698.2575,-,-,Compound_8084,Spectra_8084
8085,NULL,CAS_RN: NULL,Tricin 5-glucoside,COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1",FLSOTPIEFVBPBU-LDBVRRDLSA-N,C23H24O12,492.1268,-,-,Compound_8085,Spectra_8085
8086,NULL,CAS_RN: NULL,Sibiricose A1,COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O,"InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)27)3-4-15(26)35-8-14-17(28)19(30)20(31)22(36-14)38-23(9-25)21(32)18(29)13(7-24)37-23/h3-6,13-14,17-22,24-25,27-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1",DJBWDHVUJCXYBH-IBVGEFGBSA-N,C23H32O15,548.1741,-,-,Compound_8086,Spectra_8086
8087,NULL,CAS_RN: NULL,3-{[3-O-(beta-D-Glucopyranosyl)-alpha-L-arabinofuranosyl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O,"InChI=1S/C32H38O19/c1-10-19(37)22(40)24(42)30(45-10)46-13-6-14(36)18-15(7-13)47-27(11-2-4-12(35)5-3-11)29(21(18)39)51-32-26(44)28(17(9-34)49-32)50-31-25(43)23(41)20(38)16(8-33)48-31/h2-7,10,16-17,19-20,22-26,28,30-38,40-44H,8-9H2,1H3/t10-,16+,17-,19-,20+,22+,23-,24+,25+,26+,28-,30-,31-,32-/m0/s1",LKVIDBLGZHMPCV-HLAATANNSA-N,C32H38O19,726.2007,-,-,Compound_8087,Spectra_8087
8088,NULL,CAS_RN: NULL,Sibiricose A3,C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O,"InChI=1S/C19H26O13/c20-5-10-13(24)16(27)19(7-21,31-10)32-18-15(26)14(25)12(23)11(30-18)6-29-17(28)8-1-3-9(22)4-2-8/h1-4,10-16,18,20-27H,5-7H2/t10-,11-,12-,13-,14+,15-,16+,18-,19+/m1/s1",CDTIMEVVBBGLIF-OVUASUNJSA-N,C19H26O13,462.1373,-,-,Compound_8088,Spectra_8088
8089,NULL,CAS_RN: NULL,Catechin 7-O-apiofuranoside,C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)C4=CC(=C(C=C4)O)O)O,"InChI=1S/C20H22O10/c21-7-20(27)8-28-19(18(20)26)29-10-4-13(23)11-6-15(25)17(30-16(11)5-10)9-1-2-12(22)14(24)3-9/h1-5,15,17-19,21-27H,6-8H2/t15-,17+,18-,19-,20+/m0/s1",OZEIRJMOKXRLCR-AXDKOMKPSA-N,C20H22O10,422.1213,-,-,Compound_8089,Spectra_8089
8090,140-21-6,CAS_RN: 140-21-6,Catalposide,C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,"InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1",UXSACQOOWZMGSE-RWORTQBESA-N,C22H26O12,482.1424,DTXSID30986621,DTXSID30986621,Compound_8090,Spectra_8090
8091,NULL,CAS_RN: NULL,Schaftoside,C1C(C(C(C(O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2",MMDUKUSNQNWVET-UHFFFAOYSA-N,C26H28O14,564.1479,-,-,Compound_8091,Spectra_8091
8092,NULL,CAS_RN: NULL,Corymboside,C1C(C(C(C(O1)C2=C(C3=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)OC(=CC3=O)C5=CC=C(C=C5)O)O)O)O)O,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2",OVMFOVNOXASTPA-UHFFFAOYSA-N,C26H28O14,564.1479,-,-,Compound_8092,Spectra_8092
8093,578-74-5,CAS_RN: 578-74-5,Cosmosiin,C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",KMOUJOKENFFTPU-QNDFHXLGSA-N,C21H20O10,432.1056,-,-,Compound_8093,Spectra_8093
8094,29741-09-1,CAS_RN: 29741-09-1,Apigenin 7-glucuronide,C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O,"InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1",JBFOLLJCGUCDQP-ZFORQUDYSA-N,C21H18O11,446.0849,DTXSID10183893,DTXSID10183893,Compound_8094,Spectra_8094
8095,5373-11-5,CAS_RN: 5373-11-5,Cynaroside,C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,"InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1",PEFNSGRTCBGNAN-QNDFHXLGSA-N,C21H20O11,448.1006,DTXSID50949617,DTXSID50949617,Compound_8095,Spectra_8095
8096,NULL,CAS_RN: NULL,Dihydroroseoside,CC1CC(=O)CC(C1(/C=C/C(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C,"InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3/b6-5+",QFTPTUOKFIIFJH-AATRIKPKSA-N,C19H32O8,388.2097,-,-,Compound_8096,Spectra_8096
8097,NULL,CAS_RN: NULL,Fasciculic acid C,CC1(C2CCC3=C(C2(CC(C1OC(=O)CC(C)(CC(=O)NCC(=O)O)O)O)C)CC(C4(C3(CCC4C(CCC(C(C)(C)O)O)CO)C)C)O)C,"InChI=1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)",IOMBMOCSWVAYQU-UHFFFAOYSA-N,C38H63NO11,709.4401,-,-,Compound_8097,Spectra_8097
8098,NULL,CAS_RN: NULL,"9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-4-yl hexopyranoside",COC1=CC(=CC(=C1O)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O)COC3=O,"InChI=1S/C27H30O13/c1-34-14-4-10(5-15(35-2)20(14)29)18-12-6-16-25(38-9-37-16)24(13(12)3-11-8-36-26(33)19(11)18)40-27-23(32)22(31)21(30)17(7-28)39-27/h4-6,11,17-19,21-23,27-32H,3,7-9H2,1-2H3",HUCNZRPYZDCCEF-UHFFFAOYSA-N,C27H30O13,562.1686,-,-,Compound_8098,Spectra_8098
8099,482-36-0,CAS_RN: 482-36-0,Hyperoside,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1",OVSQVDMCBVZWGM-DTGCRPNFSA-N,C21H20O12,464.0955,-,-,Compound_8099,Spectra_8099
8100,NULL,CAS_RN: NULL,"(2R,3R,4R,5R,6S)-2-[[(2S,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H](OC3=C(C=C(C=C23)CCCO)O)C4=CC(=C(C=C4)O)OC)O)O)O,"InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(34-12)33-11-16-15-8-13(4-3-7-26)9-18(28)24(15)35-23(16)14-5-6-17(27)19(10-14)32-2/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16-,20-,21+,22+,23+,25+/m0/s1",DKOVFEOUMNYYQW-LGOGNIDDSA-N,C25H32O10,492.1995,-,-,Compound_8100,Spectra_8100
8101,NULL,CAS_RN: NULL,"[(3R,5R,6S,8S)-3-(beta-D-Glucopyranosyloxy)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl]methyl benzoate",C[C@]12C[C@]3([C@@H]4C[C@]1([C@@]4([C@@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19+,20+,21+,22+,23+/m1/s1",YKRGDOXKVOZESV-RMNZJSDUSA-N,C23H28O11,480.1632,-,-,Compound_8101,Spectra_8101
8102,NULL,CAS_RN: NULL,Kaempferol-3-O-(6'''-trans-p-coumaroyl-2''-glucosyl)rhamnoside,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O,"InChI=1S/C36H36O17/c1-15-26(42)30(46)34(53-35-31(47)29(45)27(43)23(51-35)14-48-24(41)11-4-16-2-7-18(37)8-3-16)36(49-15)52-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+/t15-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1",KAJMZANRKFVVKV-RGXKZFLBSA-N,C36H36O17,740.1952,-,-,Compound_8102,Spectra_8102
8103,NULL,CAS_RN: NULL,4-(2-Nitroethyl)phenyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside,C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)CC[N+](=O)[O-])O)O)O)O)O)O,"InChI=1S/C19H27NO12/c21-11-7-29-18(16(25)13(11)22)30-8-12-14(23)15(24)17(26)19(32-12)31-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-19,21-26H,5-8H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1",ZHVLPKFAODFQST-BMVMOQKNSA-N,C19H27NO12,461.1533,-,-,Compound_8103,Spectra_8103
8104,531-29-3,CAS_RN: 531-29-3,Coniferin,COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",SFLMUHDGSQZDOW-FAOXUISGSA-N,C16H22O8,342.1315,-,-,Compound_8104,Spectra_8104
8105,NULL,CAS_RN: NULL,3-[2-(beta-D-Glucopyranosyloxy)-4-methoxyphenyl]propanoic acid,COC1=CC(=C(C=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"InChI=1S/C16H22O9/c1-23-9-4-2-8(3-5-12(18)19)10(6-9)24-16-15(22)14(21)13(20)11(7-17)25-16/h2,4,6,11,13-17,20-22H,3,5,7H2,1H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1",LIVNOUBJFOXZOR-YMILTQATSA-N,C16H22O9,358.1264,DTXSID20904192,DTXSID20904192,Compound_8105,Spectra_8105
8106,572-30-5,CAS_RN: 572-30-5,Avicularin,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O,"InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1",BDCDNTVZSILEOY-UXYNSRGZSA-N,C20H18O11,434.0849,DTXSID60205832,DTXSID60205832,Compound_8106,Spectra_8106
8107,NULL,CAS_RN: NULL,"Methyl (1S,7R)-1-(beta-D-glucopyranosyloxy)-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate",C[C@@H]1CC(=O)C2C1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9-,10?,11?,12-,13+,14-,16+,17+/m1/s1",HLXRWTJXGMHOFN-TVMGBVPXSA-N,C17H24O10,388.1369,-,-,Compound_8107,Spectra_8107
8108,NULL,CAS_RN: NULL,"1,2,3,4-Tetrakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose",C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO,"InChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1",XFLTYUCKJRFDOU-XPMKZLBQSA-N,C34H28O22,788.1072,-,-,Compound_8108,Spectra_8108
8109,NULL,CAS_RN: NULL,"Benzeneacetonitrile, alpha-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-, (S)-",C1=CC=C(C=C1)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1",XUCIJNAGGSZNQT-UUGBRMIUSA-N,C20H27NO11,457.1584,-,-,Compound_8109,Spectra_8109
8110,NULL,CAS_RN: NULL,6-O-feruloylcatalpol,COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,"InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1",RMSKZOXJAHOIER-GGKKSNITSA-N,C25H30O13,538.1686,-,-,Compound_8110,Spectra_8110
8111,NULL,CAS_RN: NULL,"(3beta,5xi,9xi,18xi,19xi,20xi)-3-(beta-D-Glucopyranosyloxy)urs-12-ene-27,28-dioic acid",CC1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O,"InChI=1S/C36H56O10/c1-18-9-14-35(30(41)42)15-16-36(31(43)44)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)46-29-28(40)27(39)26(38)21(17-37)45-29/h7,18-19,21-29,37-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t18?,19?,21-,22?,23?,24+,25?,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1",AXNXSFBKZQIMPF-RIBCLQTCSA-N,C36H56O10,648.3873,-,-,Compound_8111,Spectra_8111
8112,NULL,CAS_RN: NULL,"beta-D-Glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-4-O-acetyl-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-O-[(2beta,3beta,5xi,9xi)-3-(beta-D-glucopyr\u000d\u000aanuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)C)OC(=O)C)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O,"InChI=1S/C61H94O30/c1-23-32(66)41(86-48-37(71)34(68)33(67)29(20-62)85-48)39(73)50(82-23)89-44-43(88-52-45(74)61(80,21-63)22-81-52)40(84-25(3)64)24(2)83-51(44)91-54(79)60-16-14-55(4,5)18-27(60)26-10-11-30-56(6)19-28(65)46(90-49-38(72)35(69)36(70)42(87-49)47(75)76)59(9,53(77)78)31(56)12-13-58(30,8)57(26,7)15-17-60/h10,23-24,27-46,48-52,62-63,65-74,80H,11-22H2,1-9H3,(H,75,76)(H,77,78)/t23-,24+,27-,28-,29+,30?,31?,32-,33+,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44+,45-,46-,48-,49-,50-,51-,52-,56+,57+,58+,59-,60-,61+/m0/s1",XNRKDQAHYBHQDY-XYSYQHEKSA-N,C61H94O30,1306.5830,-,-,Compound_8112,Spectra_8112
8113,NULL,CAS_RN: NULL,"1-O-[(3beta,5xi,9xi)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->2)]-beta-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)O,"InChI=1S/C54H86O23/c1-22-30(57)33(60)36(63)44(70-22)74-40-39(66)41(75-45-37(64)34(61)31(58)25(20-55)71-45)47(76-42(40)43(67)68)73-29-12-13-51(6)27(50(29,4)5)11-14-53(8)28(51)10-9-23-24-19-49(2,3)15-17-54(24,18-16-52(23,53)7)48(69)77-46-38(65)35(62)32(59)26(21-56)72-46/h9,22,24-42,44-47,55-66H,10-21H2,1-8H3,(H,67,68)/t22-,24-,25+,26+,27?,28?,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,44-,45-,46-,47+,51-,52+,53+,54-/m0/s1",AYOUXYCHXQUGRS-DGUYMCJHSA-N,C54H86O23,1102.5560,-,-,Compound_8113,Spectra_8113
8114,NULL,CAS_RN: NULL,"6-Deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(3beta,5xi,9xi,18xi)-3-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-23-hydroxy-28-oxoolean-12-en-28-yl]-\u000d\u000abeta-D-glucopyranose",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O,"InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27?,28-,29+,30+,31?,32?,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1",RYHDIBJJJRNDSX-HGTRPUCXSA-N,C59H96O26,1220.6190,-,-,Compound_8114,Spectra_8114
8115,NULL,CAS_RN: NULL,"6-Deoxy-alpha-L-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,5xi,9xi)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranuronosyl]oxy}-2\u000d\u000a8-oxoolean-12-en-28-yl]-beta-D-glucopyranose",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)CO)O)O)C)O)O)O,"InChI=1S/C66H106O31/c1-24-34(69)38(73)44(79)54(86-24)92-48-26(3)88-56(46(81)43(48)78)95-51-40(75)36(71)29(22-67)90-58(51)97-60(85)66-19-17-61(4,5)21-28(66)27-11-12-32-63(8)15-14-33(62(6,7)31(63)13-16-65(32,10)64(27,9)18-20-66)91-59-52(42(77)41(76)50(94-59)53(83)84)96-57-47(82)49(37(72)30(23-68)89-57)93-55-45(80)39(74)35(70)25(2)87-55/h11,24-26,28-52,54-59,67-82H,12-23H2,1-10H3,(H,83,84)/t24-,25-,26-,28-,29+,30+,31?,32?,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50-,51+,52+,54-,55-,56-,57-,58-,59+,63-,64+,65+,66-/m0/s1",BWRSJNKEGWBSNI-WNDOYVRMSA-N,C66H106O31,1394.6718,-,-,Compound_8115,Spectra_8115
8116,NULL,CAS_RN: NULL,"6-Deoxy-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-1-O-[(3beta,5xi,9xi,16alpha)-3-{[2-O-(beta-D-galactopyra\u000d\u000anosyl)-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose",C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC(=O)[C@]67CCC(C[C@H]6C8=CCC9[C@]1(CC[C@@H]([C@@](C1CC[C@]9([C@@]8(C[C@H]7O)C)C)(C)C=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)C)O)O)O,"InChI=1S/C71H112O37/c1-24-36(77)39(80)45(86)59(96-24)103-52-26(3)98-63(56(49(52)90)107-60-48(89)44(85)51(25(2)97-60)102-58-50(91)53(29(75)22-95-58)104-61-46(87)40(81)37(78)30(20-72)99-61)108-65(94)71-17-16-66(4,5)18-28(71)27-10-11-33-67(6)14-13-35(68(7,23-74)32(67)12-15-69(33,8)70(27,9)19-34(71)76)101-64-55(43(84)42(83)54(105-64)57(92)93)106-62-47(88)41(82)38(79)31(21-73)100-62/h10,23-26,28-56,58-64,72-73,75-91H,11-22H2,1-9H3,(H,92,93)/t24-,25+,26-,28+,29-,30-,31-,32?,33?,34-,35+,36+,37-,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51+,52+,53+,54+,55-,56-,58+,59+,60+,61+,62+,63+,64-,67+,68+,69-,70-,71-/m1/s1",SBXAKXAUCYYZRJ-BOCFYNOVSA-N,C71H112O37,1556.6882,-,-,Compound_8116,Spectra_8116
8117,NULL,CAS_RN: NULL,"2-[6-[2-[(2E,6E,10E)-12-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol",CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)C)OC6C(C(C(C(O6)C)O)O)O)O)O)O)CO)O)C)O)O)O,"InChI=1S/C51H86O28/c1-19(11-9-13-21(3)18-69-47-41(67)45(31(57)27(17-53)75-47)79-51-39(65)35(61)43(25(7)73-51)77-49-37(63)33(59)29(55)23(5)71-49)10-8-12-20(2)14-15-68-46-40(66)44(30(56)26(16-52)74-46)78-50-38(64)34(60)42(24(6)72-50)76-48-36(62)32(58)28(54)22(4)70-48/h10,13-14,22-67H,8-9,11-12,15-18H2,1-7H3/b19-10+,20-14+,21-13+",PAUOGYOKNANFIB-IRXKVGRSSA-N,C51H86O28,1146.5306,-,-,Compound_8117,Spectra_8117
8118,NULL,CAS_RN: NULL,"3-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi,16alpha)-3-({4-O-[(2R,3R,4R)-3,4-\u000d\u000adihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)-2,6,16,23-tetrahydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinopyranose",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]7(C[C@@H]([C@@H]([C@@](C7[C@@H](C[C@]6([C@@]5(C[C@H]4O)C)C)O)(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O,"InChI=1S/C62H100O32/c1-24-40(89-48-39(77)41(30(70)18-83-48)90-52-45(78)60(81,20-65)22-85-52)35(73)37(75)49(87-24)92-43-34(72)29(69)17-84-51(43)94-54(80)62-11-10-55(2,3)12-26(62)25-8-9-32-56(4)13-28(68)47(57(5,19-64)44(56)27(67)14-59(32,7)58(25,6)15-33(62)71)93-50-38(76)36(74)42(31(16-63)88-50)91-53-46(79)61(82,21-66)23-86-53/h8,24,26-53,63-79,81-82H,9-23H2,1-7H3/t24-,26-,27+,28-,29-,30+,31+,32?,33+,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44?,45-,46-,47-,48-,49-,50-,51-,52-,53+,56+,57-,58+,59+,60+,61+,62+/m0/s1",ILPITJPUOQEFBC-OGCYOUFGSA-N,C62H100O32,1356.6198,-,-,Compound_8118,Spectra_8118
8119,NULL,CAS_RN: NULL,"2-(4-Hydroxyphenyl)ethyl 4,6-bis-O-{[(2S,3Z,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}-beta-D-glucopyranoside",C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)O)O)OC(=O)C[C@@H]\5C(=CO[C@H](/C5=C\C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC,"InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-47-38(59)35(56)33(54)28(15-49)70-47)13-31(52)67-19-30-41(37(58)40(61)46(72-30)66-12-11-20-7-9-21(51)10-8-20)73-32(53)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-48-39(60)36(57)34(55)29(16-50)71-48/h5-10,17-18,24-25,28-30,33-41,44-51,54-61H,11-16,19H2,1-4H3/b22-5-,23-6-/t24-,25-,28+,29+,30+,33+,34+,35-,36-,37+,38+,39+,40+,41+,44-,45-,46+,47-,48-/m0/s1",RYELKSRCVWRMQX-IKFNMRHDSA-N,C48H64O27,1072.3635,-,-,Compound_8119,Spectra_8119
8120,NULL,CAS_RN: NULL,"(1S)-1-C-[(2S,3S)-7-{[4-O-Acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[4-O-acetyl-2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl\u000d\u000a-(1->3)-2,6-dideoxy-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl]-5-deoxy-1-O-methyl-D-xylulose",C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)OC(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)OC)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)OC7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)OC(=O)C)(C)O)O,"InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27-,32+,33-,35-,36-,37-,38+,39?,40+,41+,42+,46+,47-,48+,52-,53-,54+,55+,56-,57+/m1/s1",ZYVSOIYQKUDENJ-YVQLHGKOSA-N,C57H82O26,1182.5094,-,-,Compound_8120,Spectra_8120
8121,NULL,CAS_RN: NULL,"[6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate",C/C=C(/C(=O)OCC1OC(C(C(C1OC2OC(C(C(C2O)OC(=O)/C(=C/C)/C)OC(=O)/C(=C/C)/C)CO)O)O)OC3OC(C(C(C3O)O)OC4OC(C(C(C4O)OC(=O)/C(=C/C)/C)OC(=O)/C(=C/C)/C)CO)COC(=O)/C(=C/C)/C)\C,"InChI=1S/C54H78O27/c1-13-23(7)45(63)69-21-31-39(79-53-37(61)43(77-49(67)27(11)17-5)41(29(19-55)71-53)75-47(65)25(9)15-3)33(57)35(59)51(73-31)81-52-36(60)34(58)40(32(74-52)22-70-46(64)24(8)14-2)80-54-38(62)44(78-50(68)28(12)18-6)42(30(20-56)72-54)76-48(66)26(10)16-4/h13-18,29-44,51-62H,19-22H2,1-12H3/b23-13+,24-14+,25-15+,26-16+,27-17+,28-18+",POASCAFEUZQXNU-MACSXGQBSA-N,C54H78O27,1158.4730,-,-,Compound_8121,Spectra_8121
8122,NULL,CAS_RN: NULL,"1-(1,3-Benzodioxol-5-yl)-2-{4-[5-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxy-2-propanyl]oxy}-3-methoxyphenyl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenoxy}-1-propanol",CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC(=C(C=C6)OC)OC)O)OC)C,"InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3",GSWZMFDCPMPHDL-UHFFFAOYSA-N,C41H48O11,716.3197,-,-,Compound_8122,Spectra_8122
8123,NULL,CAS_RN: NULL,"(3alpha,5beta,8xi,9xi)-3-(beta-D-Glucopyranosyloxy)-5,14-dihydroxycard-20(22)-enolide",C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O,"InChI=1S/C29H44O10/c1-26-7-3-16(38-25-24(34)23(33)22(32)20(13-30)39-25)12-28(26,35)9-5-19-18(26)4-8-27(2)17(6-10-29(19,27)36)15-11-21(31)37-14-15/h11,16-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t16-,17-,18?,19?,20-,22-,23+,24-,25-,26-,27-,28+,29+/m1/s1",FECZMYDDHKVQIA-MHLHJPRMSA-N,C29H44O10,552.2934,-,-,Compound_8123,Spectra_8123
8124,NULL,CAS_RN: NULL,"(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]4CC[C@]5(C(C4(C)C)CC[C@@]6(C5CC=C7[C@]6(CC[C@@]8(C7CC(CC8)(C)C)C(=O)O)C)C)C)C(=O)O)O)O)O)O,"InChI=1S/C47H74O17/c1-21-28(49)30(51)32(53)39(60-21)62-34-33(54)35(37(55)56)63-40(36(34)64-38-31(52)29(50)24(48)20-59-38)61-27-12-13-44(6)25(43(27,4)5)11-14-46(8)26(44)10-9-22-23-19-42(2,3)15-17-47(23,41(57)58)18-16-45(22,46)7/h9,21,23-36,38-40,48-54H,10-20H2,1-8H3,(H,55,56)(H,57,58)/t21-,23?,24+,25?,26?,27-,28-,29-,30+,31+,32+,33-,34-,35-,36+,38-,39-,40+,44-,45+,46+,47-/m0/s1",CLQAMCIMWDLXGK-RHAWMLQDSA-N,C47H74O17,910.4926,-,-,Compound_8124,Spectra_8124
8125,NULL,CAS_RN: NULL,"[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O,"InChI=1S/C43H48O24/c1-60-23-9-16(4-6-18(23)48)22-10-20(50)29-24(61-22)11-21(51)30(34(29)56)38-41(65-28(52)7-3-15-2-5-17(47)19(49)8-15)39(33(55)27(14-46)62-38)66-43-40(36(58)32(54)26(13-45)64-43)67-42-37(59)35(57)31(53)25(12-44)63-42/h2-11,25-27,31-33,35-49,51,53-59H,12-14H2,1H3/b7-3+",RUOOWOZSSMOGHQ-XVNBXDOJSA-N,C43H48O24,948.2536,-,-,Compound_8125,Spectra_8125
8126,NULL,CAS_RN: NULL,"[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate",COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O,"InChI=1S/C43H48O23/c1-59-23-10-17(5-8-19(23)48)22-11-20(49)29-24(60-22)12-21(50)30(34(29)55)38-41(64-28(51)9-4-16-2-6-18(47)7-3-16)39(33(54)27(15-46)61-38)65-43-40(36(57)32(53)26(14-45)63-43)66-42-37(58)35(56)31(52)25(13-44)62-42/h2-12,25-27,31-33,35-48,50,52-58H,13-15H2,1H3/b9-4+",KGIKNRDXVXAZPV-RUDMXATFSA-N,C43H48O23,932.2586,-,-,Compound_8126,Spectra_8126
8127,NULL,CAS_RN: NULL,beta-D-Glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-2-butenoyl]-alpha-D-glucopyranosyl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-2-butenoyl]-D-glucopyranoside,C/C=C(\C)/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C(=C/C)/C)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,"InChI=1S/C34H54O23/c1-5-11(3)29(47)49-9-15-19(39)23(43)27(55-31-25(45)21(41)17(37)13(7-35)51-31)33(53-15)57-34-28(56-32-26(46)22(42)18(38)14(8-36)52-32)24(44)20(40)16(54-34)10-50-30(48)12(4)6-2/h5-6,13-28,31-46H,7-10H2,1-4H3/b11-5+,12-6+/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25-,26-,27-,28-,31+,32+,33-,34?/m1/s1",GPZTUSOZVPQZRL-QYFHDZHSSA-N,C34H54O23,830.3056,-,-,Compound_8127,Spectra_8127
8128,NULL,CAS_RN: NULL,6-O-[(2E)-2-Methyl-2-butenoyl]-beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-2-butenoyl]-alpha-D-glucopyranosyl 6-O-[(2E)-2-methyl-2-butenoyl]-beta-D-glucopyranosyl-(1->2)-alpha-D-glucopyranoside,C/C=C(\C)/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C(=C/C)/C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C(=C/C)/C)O)O)O)CO)O)O)O)O)O,"InChI=1S/C39H60O24/c1-7-14(4)33(51)54-11-18-22(42)25(45)29(49)36(58-18)61-31-27(47)21(41)17(10-40)57-38(31)63-39-32(28(48)24(44)20(60-39)13-56-35(53)16(6)9-3)62-37-30(50)26(46)23(43)19(59-37)12-55-34(52)15(5)8-2/h7-9,17-32,36-50H,10-13H2,1-6H3/b14-7+,15-8+,16-9+/t17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,36+,37+,38-,39-/m1/s1",HMQQUBKMJRWCBL-WEFBUEKCSA-N,C39H60O24,912.3475,-,-,Compound_8128,Spectra_8128
8129,NULL,CAS_RN: NULL,"(2R)-2-({(2E)-3-[3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C3C(=C2)C(=C(O3)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O)O,"InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1",KROVXXIIXUFKOO-NGJWAYPNSA-N,C36H28O16,716.1377,-,-,Compound_8129,Spectra_8129
8130,NULL,CAS_RN: NULL,Bellissaponin BS1,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H]([C@H](O[C@H]4OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@H]8[C@]([C@@]7(C[C@H]6O)C)(CC[C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C)C)(C)C)C)O)O)C)O)O)O)O,"InChI=1S/C59H96O26/c1-22-33(64)36(67)40(71)49(77-22)82-45-29(62)20-76-48(43(45)74)81-44-25(4)80-50(42(73)39(44)70)83-46-38(69)35(66)24(3)79-52(46)85-53(75)59-16-15-54(5,6)17-27(59)26-11-12-31-55(7)18-28(61)47(84-51-41(72)37(68)34(65)23(2)78-51)56(8,21-60)30(55)13-14-57(31,9)58(26,10)19-32(59)63/h11,22-25,27-52,60-74H,12-21H2,1-10H3/t22-,23-,24+,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,52-,55-,56-,57+,58+,59+/m0/s1",GFGWLAXJMCZYEJ-DZXZRISASA-N,C59H96O26,1220.6190,-,-,Compound_8130,Spectra_8130
8131,NULL,CAS_RN: NULL,7-({3-O-(beta-D-Glucopyranosyl)-2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-gl\u000d\u000aucopyranoside,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)CO)O)O)O)O)O,"InChI=1S/C48H56O27/c1-17-30(56)35(61)38(64)45(66-17)75-43-37(63)32(58)26(15-50)70-47(43)74-42-34(60)29-23(54)12-22(13-24(29)68-40(42)19-5-9-21(53)10-6-19)67-48-44(72-28(55)11-4-18-2-7-20(52)8-3-18)41(33(59)27(16-51)71-48)73-46-39(65)36(62)31(57)25(14-49)69-46/h2-13,17,25-27,30-33,35-39,41,43-54,56-59,61-65H,14-16H2,1H3/b11-4+/t17-,25+,26+,27+,30-,31+,32+,33+,35+,36-,37-,38+,39+,41-,43+,44+,45-,46-,47-,48+/m0/s1",OUYDFTJZSVOQJE-QQXREOSWSA-N,C48H56O27,1064.3009,-,-,Compound_8131,Spectra_8131
8132,NULL,CAS_RN: NULL,"6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2E)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate",CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)/C(=C/C)/C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O,"InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11+",IXFPJGBNCFXKPI-YBFXNURJSA-N,C34H50O12,650.3302,-,-,Compound_8132,Spectra_8132
8133,NULL,CAS_RN: NULL,"3-[5-(3,4-Dihydroxy-4-methyl-5-oxotetrahydro-2-furanyl)-2-hydroxy-4-methoxyphenyl]propanoic acid",CC1(C(C(OC1=O)C2=CC(=C(C=C2OC)O)CCC(=O)O)O)O,"InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18)",BNLUQONOBPMVBG-UHFFFAOYSA-N,C15H18O8,326.1002,-,-,Compound_8133,Spectra_8133
8134,NULL,CAS_RN: NULL,"6,7-Dimethoxy-2-oxo-2H-chromen-8-yl beta-D-glucopyranoside",COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC,"InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(15(8)24-2)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1",MLOMRDQPPYHSAX-QSDFBURQSA-N,C17H20O10,384.1056,-,-,Compound_8134,Spectra_8134
8135,NULL,CAS_RN: NULL,"2-[(2S,4aR,8aS)-2-Hydroxy-4a-methyl-8-methylenedecahydro-2-naphthalenyl]acrylic acid",C[C@]12CCCC(=C)[C@@H]1C[C@@](CC2)(C(=C)C(=O)O)O,"InChI=1S/C15H22O3/c1-10-5-4-6-14(3)7-8-15(18,9-12(10)14)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14+,15-/m0/s1",WQMBCGHXXVLQTE-CFVMTHIKSA-N,C15H22O3,250.1569,-,-,Compound_8135,Spectra_8135
8136,NULL,CAS_RN: NULL,"2-(3,4-Dihydroxyphenyl)ethyl (1S,4aR,7aR)-1-(beta-D-glucopyranosyloxy)-4a-hydroxy-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate",CC1CC(=O)[C@]2([C@@H]1[C@@H](OC=C2C(=O)OCCC3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,"InChI=1S/C24H30O13/c1-10-6-16(28)24(33)12(21(32)34-5-4-11-2-3-13(26)14(27)7-11)9-35-22(17(10)24)37-23-20(31)19(30)18(29)15(8-25)36-23/h2-3,7,9-10,15,17-20,22-23,25-27,29-31,33H,4-6,8H2,1H3/t10?,15-,17+,18-,19+,20-,22+,23+,24-/m1/s1",KQBFNIVRWYGXRN-QJMXJWGSSA-N,C24H30O13,526.1686,-,-,Compound_8136,Spectra_8136
8137,NULL,CAS_RN: NULL,"Methyl (4aR,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4a,7-dihydroxy-7-methyl-6-{[(2E)-3-phenyl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate",C[C@@]1([C@H](C[C@]2([C@@H]1C(OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)O,"InChI=1S/C26H32O13/c1-25(33)16(38-17(28)9-8-13-6-4-3-5-7-13)10-26(34)14(22(32)35-2)12-36-24(21(25)26)39-23-20(31)19(30)18(29)15(11-27)37-23/h3-9,12,15-16,18-21,23-24,27,29-31,33-34H,10-11H2,1-2H3/b9-8+/t15-,16+,18-,19+,20-,21-,23+,24?,25+,26+/m1/s1",YRARGBWFOYODHQ-KHTUMDHASA-N,C26H32O13,552.1843,-,-,Compound_8137,Spectra_8137
8138,NULL,CAS_RN: NULL,"[7-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl beta-D-glucopyranoside",COC1=C(C=C2C(C(C(CC2=C1)CO)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O,"InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14?,16?,21-,22?,23-,24+,25-,26-/m1/s1",AHYOMNWKYGMYMB-CIEFDVMPSA-N,C26H34O11,522.2101,-,-,Compound_8138,Spectra_8138
8139,NULL,CAS_RN: NULL,"(-)-Olivil 4\""-O-glucoside",COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26-/m1/s1",SXGSYHDLSPXCMU-CTQTXEDXSA-N,C26H34O12,538.2050,-,-,Compound_8139,Spectra_8139
8140,NULL,CAS_RN: NULL,"(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,"InChI=1S/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1",GQLQVPZSTWXDBQ-ZOKOZUFBSA-N,C26H32O12,536.1894,-,-,Compound_8140,Spectra_8140
8141,NULL,CAS_RN: NULL,"(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O,"InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18+,20-,22+/m0/s1",GVEZRDBRYNJUDQ-QSUZLTIMSA-N,C22H20O12,476.0955,-,-,Compound_8141,Spectra_8141
8142,NULL,CAS_RN: NULL,Olivil 4'-O-beta-D-glucopyranoside,COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O,"InChI=1S/C26H34O12/c1-34-18-7-13(3-5-16(18)29)9-26(33)12-36-24(15(26)10-27)14-4-6-17(19(8-14)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26-/m1/s1",OXHVZEZYYQQCRJ-CTQTXEDXSA-N,C26H34O12,538.2050,-,-,Compound_8142,Spectra_8142
8143,NULL,CAS_RN: NULL,"6-O-beta-D-Glucopyranosyl-1-O-[(3beta,5xi,9xi)-3,19,24-trihydroxy-24,28-dioxours-12-en-28-yl]-beta-D-glucopyranose",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O,"InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1",LCQFYEBJTAIMPC-PVSIORMYSA-N,C42H66O16,826.4351,-,-,Compound_8143,Spectra_8143
8144,NULL,CAS_RN: NULL,"1-(beta-D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid",CC1CCC2C1C(OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6?,7?,9-,10?,11-,12+,13-,15?,16+/m1/s1",DSXFHNSGLYXPNG-WUBGXZNDSA-N,C16H24O9,360.1420,-,-,Compound_8144,Spectra_8144
8145,NULL,CAS_RN: NULL,"2,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid",CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C(=O)O)C)C)O)O)O,"InChI=1S/C42H66O14/c1-20-27(44)29(46)31(48)33(53-20)55-26-11-12-39(6)24(38(26,4)5)10-13-40(7)25(39)9-8-21-22-18-37(2,3)14-15-41(22,16-17-42(21,40)35(50)51)36(52)56-34-32(49)30(47)28(45)23(19-43)54-34/h8,20,22-34,43-49H,9-19H2,1-7H3,(H,50,51)",ZCBRYYRPNSHPER-UHFFFAOYSA-N,C42H66O14,794.4453,-,-,Compound_8145,Spectra_8145
8146,NULL,CAS_RN: NULL,"(5xi,6alpha,7alpha,9xi,16xi)-16-(beta-D-Glucopyranosyloxy)-6,7,17-trihydroxykauran-19-oic acid",C[C@]12CCC[C@](C1[C@H]([C@H](C34C2CCC(C3)C(C4)(CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)(C)C(=O)O,"InChI=1S/C26H42O11/c1-23-6-3-7-24(2,22(34)35)19(23)18(32)20(33)25-8-12(4-5-14(23)25)26(10-25,11-28)37-21-17(31)16(30)15(29)13(9-27)36-21/h12-21,27-33H,3-11H2,1-2H3,(H,34,35)/t12?,13-,14?,15-,16+,17-,18-,19?,20-,21+,23-,24+,25?,26?/m1/s1",QUCGBWQRLWOVBR-BBJJSLPGSA-N,C26H42O11,530.2727,-,-,Compound_8146,Spectra_8146
8147,NULL,CAS_RN: NULL,4-(2-Hydroxyethyl)-2-methoxyphenyl beta-D-glucopyranoside,COC1=C(C=CC(=C1)CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"InChI=1S/C15H22O8/c1-21-10-6-8(4-5-16)2-3-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-3,6,11-20H,4-5,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1",ZZDVZVBAZHPHLY-UXXRCYHCSA-N,C15H22O8,330.1315,-,-,Compound_8147,Spectra_8147
8148,NULL,CAS_RN: NULL,"(1S,4aS,5R,7S)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2E)-3-(4-hydroxyphenyl)acrylate",C[C@@]1(C[C@H]([C@]2(C1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O,"InChI=1S/C24H30O12/c1-23(36-16(28)7-4-12-2-5-13(26)6-3-12)10-15(27)24(32)8-9-33-22(20(23)24)35-21-19(31)18(30)17(29)14(11-25)34-21/h2-9,14-15,17-22,25-27,29-32H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20?,21+,22+,23+,24-/m1/s1",AZKQDXZMKREFDY-LGKDJQOASA-N,C24H30O12,510.1737,-,-,Compound_8148,Spectra_8148
8149,NULL,CAS_RN: NULL,(2R)-2-(beta-D-Glucopyranosyloxy)-2-phenylacetamide,C1=CC=C(C=C1)[C@H](C(=O)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"InChI=1S/C14H19NO7/c15-13(20)12(7-4-2-1-3-5-7)22-14-11(19)10(18)9(17)8(6-16)21-14/h1-5,8-12,14,16-19H,6H2,(H2,15,20)/t8-,9-,10+,11-,12-,14+/m1/s1",SKIWWRXWLIRPOP-SGYGPSCOSA-N,C14H19NO7,313.1162,-,-,Compound_8149,Spectra_8149
8150,NULL,CAS_RN: NULL,"2-(hydroxymethyl)-6-[[(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol",C[C@]12CC[C@H](CC1OC3C(C(C(C(O3)CO)O)O)O)C(O2)(C)C,"InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3/t8-,9?,10?,11?,12?,13?,14?,16+/m1/s1",NWZYTZHMCGWGOF-HLIZFUEWSA-N,C16H28O7,332.1835,-,-,Compound_8150,Spectra_8150
8151,NULL,CAS_RN: NULL,"1-O-[(2beta,3beta,5xi,9xi,18xi)-3-(beta-D-Glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose",C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C,"InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,20-32,34-35,43-51H,8-18H2,1-6H3,(H,52,53)/t20?,21-,22+,23?,24?,25+,26-,27-,28-,29+,30+,31-,32-,34-,35-,38-,39-,40+,41+,42-/m0/s1",YQDXYGOKFNYKCJ-FIXUWSFMSA-N,C42H66O16,826.4351,-,-,Compound_8151,Spectra_8151
8152,NULL,CAS_RN: NULL,"(3beta,5xi,9xi)-3-{[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid",C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O,"InChI=1S/C42H68O14/c1-37(2)13-15-42(36(51)52)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(39(4,20-45)25(38)9-12-41(26,40)6)55-35-33(31(49)29(47)24(19-44)54-35)56-34-32(50)30(48)28(46)23(18-43)53-34/h7,22-35,43-50H,8-20H2,1-6H3,(H,51,52)/t22-,23+,24+,25?,26?,27-,28+,29+,30-,31-,32+,33+,34-,35-,38-,39-,40+,41+,42-/m0/s1",WCMJLEULXWUCRF-QGHRCVSFSA-N,C42H68O14,796.4609,-,-,Compound_8152,Spectra_8152
8153,NULL,CAS_RN: NULL,"4-[(1S,4R)-4-(4-Hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside",COC1=CC(=CC(=C1O)OC)[C@H]2C3CO[C@@H](C3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)OC,"InChI=1S/C33H44O17/c1-41-18-5-14(6-19(42-2)23(18)36)26-16-10-46-27(17(16)11-45-26)15-7-20(43-3)28(21(8-15)44-4)49-31-29(25(38)24(37)22(9-34)48-31)50-32-30(39)33(40,12-35)13-47-32/h5-8,16-17,22,24-27,29-32,34-40H,9-13H2,1-4H3/t16?,17?,22-,24-,25+,26+,27-,29-,30+,31+,32+,33-/m1/s1",BUBVKRMIMSPLND-YTDPHAJHSA-N,C33H44O17,712.2578,-,-,Compound_8153,Spectra_8153
8154,NULL,CAS_RN: NULL,"Methyl (1S,4aS,7S,7aS)-1-(beta-D-glucopyranosyloxy)-4'-[(1S)-1-({(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]-2-propenoyl}oxy)ethyl]-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-c\u000d\u000aarboxylate",C[C@@H](C1=CC2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)OC(=O)/C=C/C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O,"InChI=1S/C36H42O19/c1-15(50-23(39)8-5-16-3-6-17(7-4-16)51-34-29(44)27(42)25(40)21(12-37)52-34)19-11-36(55-32(19)47)10-9-18-20(31(46)48-2)14-49-33(24(18)36)54-35-30(45)28(43)26(41)22(13-38)53-35/h3-11,14-15,18,21-22,24-30,33-35,37-38,40-45H,12-13H2,1-2H3/b8-5+/t15-,18+,21+,22+,24+,25+,26+,27-,28-,29+,30+,33-,34+,35-,36?/m0/s1",AFYIWKNGSIYXCQ-ARTOWFLDSA-N,C36H42O19,778.2320,-,-,Compound_8154,Spectra_8154
8155,NULL,CAS_RN: NULL,"(3S,4S,6aR,6bS,8S,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8-((((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid",O[C@@H]1[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O[C@@H](OC([C@H]3C[C@]4(C)C(C5C3CCC(C)C5(C)O)=CCC6[C@@]4(C)CCC7[C@]6(C)CC[C@H](O)[C@]7(C(O)=O)C)=O)[C@H](O)[C@H]1O,"InChI=1S/C42H66O16/c1-18-7-8-19-20(34(51)58-36-33(50)31(48)29(46)23(57-36)17-55-35-32(49)30(47)28(45)22(16-43)56-35)15-40(4)21(27(19)42(18,6)54)9-10-24-38(2)13-12-26(44)41(5,37(52)53)25(38)11-14-39(24,40)3/h9,18-20,22-33,35-36,43-50,54H,7-8,10-17H2,1-6H3,(H,52,53)/t18?,19?,20-,22+,23+,24?,25?,26-,27?,28+,29+,30-,31-,32+,33+,35+,36-,38+,39+,40+,41-,42?/m0/s1",WURMRMHNDRGLAA-NZPIWQOISA-N,C42H66O16,826.4351,-,-,Compound_8155,Spectra_8155
8156,NULL,CAS_RN: NULL,"[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate",CC(=O)OC1CC2(C3CC=C4C(C3(CCC2(C1C(C)(C(=O)CCC(C)(C)O)O)C)C)CC(C(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C,"InChI=1S/C38H62O12/c1-19(40)48-23-17-37(8)25-11-10-20-21(16-22(31(45)34(20,4)5)49-32-29(44)28(43)27(42)24(18-39)50-32)35(25,6)14-15-36(37,7)30(23)38(9,47)26(41)12-13-33(2,3)46/h10,21-25,27-32,39,42-47H,11-18H2,1-9H3",VJWYQRXPCZNDKS-UHFFFAOYSA-N,C38H62O12,710.4241,-,-,Compound_8156,Spectra_8156
8157,27856-54-8,CAS_RN: 27856-54-8,Lamiide,C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,"InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1",VFYACENSDOLJGQ-SNONCDODSA-N,C17H26O12,422.1424,-,-,Compound_8157,Spectra_8157
8158,114417-09-3,CAS_RN: 114417-09-3,"(4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone",C1=CC(=CC=C1C(=O)C2=C(C(=C(C=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,"InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1",BZYKNVLTMWYEFA-ZJKJAXBQSA-N,C19H20O10,408.1056,DTXSID00904231,DTXSID00904231,Compound_8158,Spectra_8158
8159,14259-45-1,CAS_RN: 14259-45-1,Asperuloside,CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1",IBIPGYWNOBGEMH-DILZHRMZSA-N,C18H22O11,414.1162,-,-,Compound_8159,Spectra_8159
8160,NULL,CAS_RN: NULL,"[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate",C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H](C3(CO)CO)O)O)C,"InChI=1S/C36H58O12/c1-31(2)10-12-35(30(46)48-29-26(43)25(42)24(41)20(15-37)47-29)13-11-33(4)18(23(35)28(31)45)6-7-21-32(3)14-19(40)27(44)36(16-38,17-39)22(32)8-9-34(21,33)5/h6,19-29,37-45H,7-17H2,1-5H3/t19-,20-,21?,22?,23?,24-,25+,26-,27+,28+,29+,32-,33-,34-,35+/m1/s1",FSLDBYNJYAUPDI-FIWXFAFXSA-N,C36H58O12,682.3928,-,-,Compound_8160,Spectra_8160
8161,3682-03-9,CAS_RN: 3682-03-9,"4H-1-Benzopyran-4-one, 6-beta-D-glucopyranosyl-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (S)-",C1[C@H](OC2=CC(=C(C(=C2C1=O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)O,"InChI=1S/C21H22O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-4,6,12,14,17,19-23,25-29H,5,7H2/t12-,14+,17+,19-,20+,21-/m0/s1",QKPKGDDHOGIEOO-JVVVWQBKSA-N,C21H22O10,434.1213,DTXSID50958027,DTXSID50958027,Compound_8161,Spectra_8161
8162,NULL,CAS_RN: NULL,"methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate",COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-6,12,16,18,20-22,24-28,30-32H,7-11H2,1H3/b15-6+/t16-,18+,20+,21-,22+,24-,25-/m0/s1",AHTRGGWSBFOEEG-HFLHEASMSA-N,C25H32O13,540.1843,-,-,Compound_8162,Spectra_8162
8163,27741-01-1,CAS_RN: 27741-01-1,Geniposidic acid,C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",ZJDOESGVOWAULF-OGJQONSISA-N,C16H22O10,374.1213,DTXSID40182091,DTXSID40182091,Compound_8163,Spectra_8163
8164,NULL,CAS_RN: NULL,"[(1R,3R,10S,13R,14S,17R)-3-[(2R)-5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate",CC1C(C(C(C(O1)OC2C(O[C@H](C(C2O)O)O[C@H]3C[C@H]([C@]4(C(C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)OC(=O)C)CO)O)OC)O,"InChI=1S/C38H58O15/c1-17-28(42)33(47-5)31(45)35(49-17)53-32-25(15-39)52-34(30(44)29(32)43)51-21-13-20-6-7-24-23(37(20,4)26(14-21)50-18(2)40)8-10-36(3)22(9-11-38(24,36)46)19-12-27(41)48-16-19/h12,17,20-26,28-35,39,42-46H,6-11,13-16H2,1-5H3/t17?,20?,21-,22-,23?,24?,25?,26-,28?,29?,30?,31?,32?,33?,34-,35?,36-,37+,38+/m1/s1",XWYDFNHNSVTJFP-CSVIMRPTSA-N,C38H58O15,754.3776,-,-,Compound_8164,Spectra_8164
8165,480-10-4,CAS_RN: 480-10-4,Astragalin,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",JPUKWEQWGBDDQB-QSOFNFLRSA-N,C21H20O11,448.1006,-,-,Compound_8165,Spectra_8165
8166,51419-56-8,CAS_RN: 51419-56-8,Irisxanthone,COC1=C(C=CC2=C1OC3=CC(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,"InChI=1S/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-17,20-23,25-28H,5H2,1H3/t10-,14-,16+,17-,20+/m1/s1",MTQVPZUZBBTLNO-HSLVGEKZSA-N,C20H20O11,436.1006,DTXSID70415162,DTXSID70415162,Compound_8166,Spectra_8166
8167,NULL,CAS_RN: NULL,Verproside,C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,"InChI=1S/C22H26O13/c23-6-12-14(27)15(28)16(29)21(32-12)34-20-13-9(3-4-31-20)17(18-22(13,7-24)35-18)33-19(30)8-1-2-10(25)11(26)5-8/h1-5,9,12-18,20-21,23-29H,6-7H2/t9-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1",DBUOUVZMYWYRRI-YWEKDMGLSA-N,C22H26O13,498.1373,-,-,Compound_8167,Spectra_8167
8168,NULL,CAS_RN: NULL,"(2S,2'S)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-Amino-16,18-dihydroxy-5,9-dimethyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid",CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O,"InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23-,24-,25+,26-,27-,32+/m0/s1",UXDPXZQHTDAXOZ-CYCMICDFSA-N,C34H59NO14,705.3936,-,-,Compound_8168,Spectra_8168
8169,NULL,CAS_RN: NULL,"(2S,3Z,4S)-2-(beta-D-Glucopyranosyloxy)-3-(2-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}ethylidene)-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylic acid",COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C\COC(=O)/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O,"InChI=1S/C26H30O14/c1-36-20(30)10-16-15(8-9-37-19(29)7-4-13-2-5-14(28)6-3-13)25(38-12-17(16)24(34)35)40-26-23(33)22(32)21(31)18(11-27)39-26/h2-8,12,16,18,21-23,25-28,31-33H,9-11H2,1H3,(H,34,35)/b7-4+,15-8-/t16-,18+,21+,22-,23+,25-,26-/m0/s1",MGEVYVDQMTWJNV-HOPHSATRSA-N,C26H30O14,566.1636,-,-,Compound_8169,Spectra_8169
8170,NULL,CAS_RN: NULL,Bioside,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O,"InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3/t8-,12+,13-,14+,15+,16+,17+,18-,19+,20-/m0/s1",DORPKYRPJIIARM-GYAWPQPFSA-N,C20H30O12,462.1737,-,-,Compound_8170,Spectra_8170
8171,NULL,CAS_RN: NULL,"6-[4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)O)C)O)O)O)O)O,"InChI=1S/C27H30O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19-20,22-28,30-36H,1-2H3/t9?,10-,19-,20?,22+,23?,24+,25?,26?,27-/m0/s1",ZUUPZDSDPDQRJK-VXPJCVMDSA-N,C27H30O13,562.1686,-,-,Compound_8171,Spectra_8171
8172,NULL,CAS_RN: NULL,lamalbid,C[C@]1([C@@H]2[C@H]([C@@H]([C@@H]1O)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)O,"InChI=1S/C17H26O12/c1-17(25)8-7(10(20)13(17)23)5(14(24)26-2)4-27-15(8)29-16-12(22)11(21)9(19)6(3-18)28-16/h4,6-13,15-16,18-23,25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13+,15+,16+,17-/m1/s1",HHDWDLBSGSYIQQ-GNDDPXJISA-N,C17H26O12,422.1424,-,-,Compound_8172,Spectra_8172
8173,NULL,CAS_RN: NULL,"1-[2-O-Acetyl-5-O-{3-[(1-carboxyvinyl)oxy]-4-hydroxybenzoyl}-3-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)pentofuranosyl]-2,4(1H,3H)-pyrimidinedione",CC1=CC(=CC(=C1C(=O)OC2C(OC(C2OC(=O)C)N3C=CC(=O)NC3=O)COC(=O)C4=CC(=C(C=C4)O)OC(=C)C(=O)O)OC)O,"InChI=1S/C30H28N2O15/c1-13-9-17(34)11-20(42-4)23(13)29(40)47-24-21(46-26(25(24)45-15(3)33)32-8-7-22(36)31-30(32)41)12-43-28(39)16-5-6-18(35)19(10-16)44-14(2)27(37)38/h5-11,21,24-26,34-35H,2,12H2,1,3-4H3,(H,37,38)(H,31,36,41)",QPTBIDGWTVNLQQ-UHFFFAOYSA-N,C30H28N2O15,656.1490,-,-,Compound_8173,Spectra_8173
8174,NULL,CAS_RN: NULL,"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-L-xylofuranoside",C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@@H](O4)CO)O)O)O,"InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15+,17-,20+/m0/s1",POQICXMTUPVZMX-AXWIHUDSSA-N,C20H18O10,418.0900,-,-,Compound_8174,Spectra_8174
8175,NULL,CAS_RN: NULL,cucurbitacin I 2-O-beta-D-glucopyranoside,C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O,"InChI=1S/C36H52O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/b12-11+/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1",LIIOJBIJVPGVGO-JZZAZZIQSA-N,C36H52O12,676.3459,-,-,Compound_8175,Spectra_8175
8176,NULL,CAS_RN: NULL,Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1",JYXSWDCPHRTYGU-RVCYDTIBSA-N,C27H30O15,594.1585,-,-,Compound_8176,Spectra_8176
8177,17650-84-9,CAS_RN: 17650-84-9,Nicotiflorin,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",RTATXGUCZHCSNG-QHWHWDPRSA-N,C27H30O15,594.1585,DTXSID50938804,DTXSID50938804,Compound_8177,Spectra_8177
8178,NULL,CAS_RN: NULL,"2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol",COC1=C(C=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC,"InChI=1S/C19H28O12/c1-26-10-4-3-8(5-11(10)27-2)30-19-17(25)15(23)14(22)12(31-19)7-29-18-16(24)13(21)9(20)6-28-18/h3-5,9,12-25H,6-7H2,1-2H3",BUKNGVJDVSRYIT-UHFFFAOYSA-N,C19H28O12,448.1581,-,-,Compound_8178,Spectra_8178
8179,NULL,CAS_RN: NULL,"4-(9-Methoxy-8-oxo-8H-[1,3]dioxolo[4,5-g]chromen-7-yl)phenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside",COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O,"InChI=1S/C29H32O16/c1-38-27-18-14(6-15-26(27)42-10-41-15)39-8-13(19(18)31)11-2-4-12(5-3-11)43-29-25(37)23(35)21(33)17(45-29)9-40-28-24(36)22(34)20(32)16(7-30)44-28/h2-6,8,16-17,20-25,28-30,32-37H,7,9-10H2,1H3/t16-,17-,20-,21-,22+,23+,24-,25-,28-,29-/m1/s1",FIMKKXUVGBDUNE-GRSVEZLYSA-N,C29H32O16,636.1690,-,-,Compound_8179,Spectra_8179
8180,NULL,CAS_RN: NULL,"3-Ethyl-4-hydroxy-4-methylpentyl 6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside",CCC(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)C(C)(C)O,"InChI=1S/C19H36O11/c1-4-10(18(2,3)25)5-6-27-16-14(23)13(22)12(21)11(30-16)7-28-17-15(24)19(26,8-20)9-29-17/h10-17,20-26H,4-9H2,1-3H3/t10?,11-,12-,13+,14-,15+,16-,17+,19-/m1/s1",ZHOUHFMRWBOCFO-RPIGWSNLSA-N,C19H36O11,440.2258,-,-,Compound_8180,Spectra_8180
8181,NULL,CAS_RN: NULL,"(2beta,5xi,8alpha,9beta,10alpha,13alpha,15alpha)-15-Hydroxy-2-{[2-O-(3-methylbutanoyl)-beta-D-glucopyranosyl]oxy}kaur-16-ene-18,19-dioic acid",CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CCC3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)O)O,"InChI=1S/C31H46O12/c1-14(2)9-21(33)43-24-23(35)22(34)18(13-32)42-26(24)41-17-11-29(4)19-6-5-16-10-30(19,25(36)15(16)3)8-7-20(29)31(12-17,27(37)38)28(39)40/h14,16-20,22-26,32,34-36H,3,5-13H2,1-2,4H3,(H,37,38)(H,39,40)/t16-,17+,18-,19+,20?,22-,23+,24-,25+,26-,29+,30-/m1/s1",ONMAWHWGRYJWEX-SYFCMIPNSA-N,C31H46O12,610.2989,-,-,Compound_8181,Spectra_8181
8182,NULL,CAS_RN: NULL,"2-({4-[(4-[(2,4-Dimethoxy-6-methylbenzoyl)oxy]-2-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}benzoyl)oxy]-2-hydroxy-6-methylbenzoyl}amino)propanoic acid \u000d\u000a(non-preferred name)",CC1=CC(=CC(=C1C(=O)NC(C)C(=O)O)O)OC(=O)C2=C(C=C(C=C2C)OC(=O)C3=C(C=C(C=C3C)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"InChI=1S/C35H39NO16/c1-14-8-19(10-21(38)25(14)31(42)36-17(4)32(43)44)49-34(46)27-16(3)9-20(50-33(45)26-15(2)7-18(47-5)11-22(26)48-6)12-23(27)51-35-30(41)29(40)28(39)24(13-37)52-35/h7-12,17,24,28-30,35,37-41H,13H2,1-6H3,(H,36,42)(H,43,44)/t17?,24-,28-,29+,30-,35-/m1/s1",URBFANMWRODMRT-QQBJTHHXSA-N,C35H39NO16,729.2269,-,-,Compound_8182,Spectra_8182
8183,NULL,CAS_RN: NULL,"(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2C(C(C(OC2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5(C(C4(C)C)CC[C@@]6(C5CC=C7[C@]6(CC[C@@]8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O,"InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)/t21-,23?,24?,25?,26?,27?,28-,29-,30?,31+,32?,33-,34-,35+,36-,37?,38+,40-,41?,42+,45+,46-,47+,48+/m0/s1",ISTWCKNDZOSMPU-VHPXJMBUSA-N,C48H78O17,926.5239,-,-,Compound_8183,Spectra_8183
8184,NULL,CAS_RN: NULL,"(4aR,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6[C@]5(CC([C@@]7(C6CC(CC7)(C)C)C(=O)O)O)C)C)C)NC(=O)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O,"InChI=1S/C49H79NO17/c1-22-33(54)37(58)39(67-41-38(59)34(55)26(52)20-62-41)42(64-22)63-21-27-35(56)36(57)32(50-23(2)51)40(65-27)66-31-13-14-46(7)28(45(31,5)6)12-15-47(8)29(46)11-10-24-25-18-44(3,4)16-17-49(25,43(60)61)30(53)19-48(24,47)9/h10,22,25-42,52-59H,11-21H2,1-9H3,(H,50,51)(H,60,61)/t22-,25?,26-,27-,28?,29?,30?,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,42-,46+,47-,48-,49-/m1/s1",MIPXDZVPQOJPHM-RGYKTBPFSA-N,C49H79NO17,953.5348,-,-,Compound_8184,Spectra_8184
8185,NULL,CAS_RN: NULL,"3-[(1R,3R,10S,13R,14S,17R)-3-[(2R)-5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one",CC1C(C(C(C(O1)OC2C(O[C@H](C(C2O)O)O[C@H]3C[C@H]([C@]4(C(C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)O)CO)O)OC)O,"InChI=1S/C36H56O14/c1-16-26(40)31(45-4)29(43)33(47-16)50-30-23(14-37)49-32(28(42)27(30)41)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16?,18?,19-,20-,21?,22?,23?,24-,26?,27?,28?,29?,30?,31?,32-,33?,34-,35+,36+/m1/s1",DQIYJLQYJNLYLJ-SLOABROESA-N,C36H56O14,712.3670,-,-,Compound_8185,Spectra_8185
8186,NULL,CAS_RN: NULL,"3a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC(=O)C34CCC(C3C5CCC6C7(CCC(C(C7CCC6(C5(CC4)C(=O)O)C)(C)C)O)C)C(=C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O,"InChI=1S/C48H76O19/c1-20(2)22-10-15-47(16-17-48(42(59)60)23(29(22)47)8-9-27-45(6)13-12-28(50)44(4,5)26(45)11-14-46(27,48)7)43(61)67-41-37(58)38(66-40-36(57)33(54)30(51)21(3)63-40)32(53)25(65-41)19-62-39-35(56)34(55)31(52)24(18-49)64-39/h21-41,49-58H,1,8-19H2,2-7H3,(H,59,60)/t21-,22?,23?,24+,25+,26?,27?,28?,29?,30-,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,45?,46?,47?,48?/m0/s1",MYHLDHTXTZOTIK-KUFPYRFNSA-N,C48H76O19,956.4981,-,-,Compound_8186,Spectra_8186
8187,NULL,CAS_RN: NULL,4-Acetyl-3-hydroxy-5-methylphenyl beta-D-glucopyranoside,CC1=CC(=CC(=C1C(=O)C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"InChI=1S/C15H20O8/c1-6-3-8(4-9(18)11(6)7(2)17)22-15-14(21)13(20)12(19)10(5-16)23-15/h3-4,10,12-16,18-21H,5H2,1-2H3/t10-,12-,13+,14-,15-/m1/s1",CFJLERBDXYGARW-TVKJYDDYSA-N,C15H20O8,328.1158,-,-,Compound_8187,Spectra_8187
8188,NULL,CAS_RN: NULL,Fumonisin A2,CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)NC(=O)C)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O,"InChI=1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)",GQCJWFPDXATUKS-UHFFFAOYSA-N,C36H61NO15,747.4041,-,-,Compound_8188,Spectra_8188
8189,NULL,CAS_RN: NULL,"1-O-{[(3aS,6Z,10E,11aR)-10-Methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-6-yl]carbonyl}-beta-D-glucopyranose",C/C/1=C\[C@@H]2[C@@H](CC/C(=C/CC1)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C)C(=O)O2,"InChI=1S/C21H28O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,13-18,21-25H,2-4,6-7,9H2,1H3/b10-8+,12-5-/t13-,14+,15+,16+,17-,18+,21-/m0/s1",SIOXYUXOHTZOOM-FOCBMKBOSA-N,C21H28O9,424.1733,-,-,Compound_8189,Spectra_8189
8190,NULL,CAS_RN: NULL,"5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16?,18-,19?,21+,22?,23+,24?,27+,28?/m0/s1",UIDGLYUNOUKLBM-ACHADDEXSA-N,C28H32O16,624.1690,-,-,Compound_8190,Spectra_8190
8191,NULL,CAS_RN: NULL,"2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol",COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(CO4)O)O)O,"InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3",GWDZRGQRNHELQM-UHFFFAOYSA-N,C27H36O12,552.2207,-,-,Compound_8191,Spectra_8191
8192,NULL,CAS_RN: NULL,Goshonoside F5,C/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CC[C@@H]2C(=C)CC[C@H]3[C@]2(CC[C@H]([C@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C,"InChI=1S/C32H54O13/c1-16(10-12-42-29-27(40)25(38)23(36)19(13-33)44-29)5-7-18-17(2)6-8-21-31(18,3)11-9-22(35)32(21,4)15-43-30-28(41)26(39)24(37)20(14-34)45-30/h10,18-30,33-41H,2,5-9,11-15H2,1,3-4H3/b16-10+/t18-,19-,20-,21+,22-,23-,24-,25+,26+,27-,28-,29-,30-,31+,32-/m1/s1",QIOMMMCQFIBVKA-PPQBIMEKSA-N,C32H54O13,646.3564,-,-,Compound_8192,Spectra_8192
8193,NULL,CAS_RN: NULL,"5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one",C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2",MYXNWGACZJSMBT-UHFFFAOYSA-N,C21H20O10,432.1056,-,-,Compound_8193,Spectra_8193
8194,577-85-5,CAS_RN: 577-85-5,3-Hydroxyflavone,C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O,"InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H",HVQAJTFOCKOKIN-UHFFFAOYSA-N,C15H10O3,238.0630,DTXSID4060365,DTXSID4060365,Compound_8194,Spectra_8194
8195,NULL,CAS_RN: NULL,"16-Acetoxy-3-{[hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide",CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O,"InChI=1S/C44H68O19/c1-19-39(63-41-38(53)36(51)34(49)29(62-41)18-57-40-37(52)35(50)33(48)28(16-45)61-40)26(55-5)14-31(58-19)60-23-8-10-42(3)22(13-23)6-7-25-24(42)9-11-43(4)32(21-12-30(47)56-17-21)27(59-20(2)46)15-44(25,43)54/h12,19,22-29,31-41,45,48-54H,6-11,13-18H2,1-5H3",PKZLCDIEFSFXDK-UHFFFAOYSA-N,C44H68O19,900.4355,-,-,Compound_8195,Spectra_8195
8196,NULL,CAS_RN: NULL,4-Allyl-2-(beta-D-glucopyranosyloxy)phenyl beta-D-glucopyranoside,C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"InChI=1S/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1",SFQLDKSMEHBZRN-LWZURRPWSA-N,C21H30O12,474.1737,-,-,Compound_8196,Spectra_8196
8197,NULL,CAS_RN: NULL,7-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)OC)O)O)O)O,"InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(39-10)40-13-7-14(30)17-15(8-13)41-25(11-3-5-12(38-2)6-4-11)26(20(17)33)43-28-24(37)22(35)19(32)16(9-29)42-28/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21+,22-,23+,24+,27-,28-/m0/s1",OFKKUHQXUNAUKP-CQNMNSRFSA-N,C28H32O15,608.1741,-,-,Compound_8197,Spectra_8197
8198,NULL,CAS_RN: NULL,3-Genistein-8-C-glucoside,C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O)O,"InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2",HIWJJOYYZFELEZ-UHFFFAOYSA-N,C21H20O10,432.1056,-,-,Compound_8198,Spectra_8198
8199,NULL,CAS_RN: NULL,"methyl (5Z)-5-ethylidene-4-[2-[[3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[1-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate",C/C=C\1/C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)COC(=O)CC\4C(=COC(/C4=C\C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)OC(=O)CC\6C(=COC(/C6=C\C)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC)C,"InChI=1S/C61H86O34/c1-8-26-30(34(53(78)81-5)21-86-56(26)93-59-50(75)47(72)44(69)38(16-63)90-59)12-41(66)84-19-25(15-62)29-11-37(89-43(68)14-32-28(10-3)58(88-23-36(32)55(80)83-7)95-61-52(77)49(74)46(71)40(18-65)92-61)24(4)33(29)20-85-42(67)13-31-27(9-2)57(87-22-35(31)54(79)82-6)94-60-51(76)48(73)45(70)39(17-64)91-60/h8-10,21-25,29-33,37-40,44-52,56-65,69-77H,11-20H2,1-7H3/b26-8-,27-9-,28-10-",PCMFSBCRKKRDDK-IGIWBUNKSA-N,C61H86O34,1362.5000,-,-,Compound_8199,Spectra_8199
8200,486-62-4,CAS_RN: 486-62-4,Ononin,COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1",MGJLSBDCWOSMHL-MIUGBVLSSA-N,C22H22O9,430.1264,DTXSID70964089,DTXSID70964089,Compound_8200,Spectra_8200
8201,NULL,CAS_RN: NULL,Oregonin,C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O)O,"InChI=1S/C24H30O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,16,21-24,26-32H,1-2,5-6,11-12H2/t16-,21+,22-,23+,24-/m0/s1",AQRNEKDRSXYJIN-IRFILORWSA-N,C24H30O10,478.1839,-,-,Compound_8201,Spectra_8201
8202,21967-41-9,CAS_RN: 21967-41-9,Baicalin,C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O,"InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1",IKIIZLYTISPENI-ZFORQUDYSA-N,C21H18O11,446.0849,-,-,Compound_8202,Spectra_8202
8203,NULL,CAS_RN: NULL,Dactylorhin E,CC(C)C[C@@](CC(=O)O)(C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"InChI=1S/C27H40O16/c1-12(2)7-27(8-17(30)31,43-25-23(37)21(35)19(33)16(10-29)42-25)26(38)39-11-13-3-5-14(6-4-13)40-24-22(36)20(34)18(32)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,32-37H,7-11H2,1-2H3,(H,30,31)/t15-,16-,18-,19-,20+,21+,22-,23-,24-,25+,27-/m1/s1",ZGNUJHGCJSHIQU-JOOANJHQSA-N,C27H40O16,620.2316,-,-,Compound_8203,Spectra_8203
8204,NULL,CAS_RN: NULL,"(1S,3aS,4R,6aR)-1,4-Bis(4-hydroxy-3-methoxyphenyl)dihydro-1H,3H-furo[3,4-c]furan-3a(4H)-yl 6-O-{[(2S,3E,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acet\u000d\u000ayl}-beta-D-glucopyranoside",C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@]45CO[C@@H]([C@H]4CO[C@@H]5C6=CC(=C(C=C6)O)OC)C7=CC(=C(C=C7)O)OC)O)O)O,"InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+/t21-,23+,28+,29+,31+,32+,33-,34-,35+,36+,37+,38+,40-,41-,42-,43+/m0/s1",URBPIXMUXQEKHZ-AKZJQTFZSA-N,C43H54O22,922.3107,-,-,Compound_8204,Spectra_8204
8205,499-35-4,CAS_RN: 499-35-4,Lusitanicoside,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)CC=C)O)O)O)O)O)O,"InChI=1S/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3/t10-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1",DAELTTGCCPRYTP-ZLQZEYEISA-N,C21H30O10,442.1839,DTXSID30331955,DTXSID30331955,Compound_8205,Spectra_8205
8206,NULL,CAS_RN: NULL,"3,5-Dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl pentofuranoside",C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(O3)CO)O)O)C4=CC=C(C=C4)O)O,"InChI=1S/C20H22O9/c21-8-16-17(25)18(26)20(29-16)27-11-5-13(23)12-7-14(24)19(28-15(12)6-11)9-1-3-10(22)4-2-9/h1-6,14,16-26H,7-8H2",XWFQRXGYJJOFCO-UHFFFAOYSA-N,C20H22O9,406.1264,-,-,Compound_8206,Spectra_8206
8207,NULL,CAS_RN: NULL,Cyclo(glycyltryptophylprolylglycylvalylglycyl-beta-hydroxytyrosyl),CC(C)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)N1)CC3=CNC4=CC=CC=C43)C(C5=CC=C(C=C5)O)O,"InChI=1S/C36H44N8O9/c1-19(2)30-34(51)39-18-29(48)43-31(32(49)20-9-11-22(45)12-10-20)35(52)40-16-27(46)41-25(14-21-15-37-24-7-4-3-6-23(21)24)36(53)44-13-5-8-26(44)33(50)38-17-28(47)42-30/h3-4,6-7,9-12,15,19,25-26,30-32,37,45,49H,5,8,13-14,16-18H2,1-2H3,(H,38,50)(H,39,51)(H,40,52)(H,41,46)(H,42,47)(H,43,48)",SYBLQDYULNRQHI-UHFFFAOYSA-N,C36H44N8O9,732.3231,-,-,Compound_8207,Spectra_8207
8208,11027-63-7,CAS_RN: 11027-63-7,Agnuside,C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1",GLACGTLACKLUJX-QNAXTHAFSA-N,C22H26O11,466.1475,DTXSID10149191,DTXSID10149191,Compound_8208,Spectra_8208
8209,NULL,CAS_RN: NULL,"1-O-[(2alpha,3beta,5xi,9xi,18xi,19alpha)-2,3,19,23-Tetrahydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose",C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C,"InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21?,22?,23?,24-,25+,26-,27+,28+,29+,32+,33+,34-,35-,36+/m1/s1",CMZFNIMQBCBHEX-KXLFRROQSA-N,C36H58O11,666.3979,-,-,Compound_8209,Spectra_8209
8210,NULL,CAS_RN: NULL,"[(1R,2R,4aS,5R,8aS)-2-Hydroxy-5-{(2E)-2-[(4S)-4-hydroxy-2-oxodihydro-3(2H)-furanylidene]ethyl}-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenyl]methyl beta-D-glucopyranoside",C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,"InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1",VUEPOIYXKZTLMD-ANZZXSATSA-N,C26H40O10,512.2621,-,-,Compound_8210,Spectra_8210
8211,NULL,CAS_RN: NULL,"(1R,2R,4aS,5R,8aS)-1-(Hydroxymethyl)-5-{(2E)-2-[(4S)-4-hydroxy-2-oxodihydro-3(2H)-furanylidene]ethyl}-1,4a-dimethyl-6-methylenedecahydro-2-naphthalenyl beta-D-glucopyranoside",C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(29)11-34-23(14)33)9-8-19(26(18,3)12-28)36-24-22(32)21(31)20(30)17(10-27)35-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24+,25+,26+/m1/s1",ZWUABKNXVCUVCG-HHPBHMTBSA-N,C26H40O10,512.2621,-,-,Compound_8211,Spectra_8211
8212,NULL,CAS_RN: NULL,"(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)C(=O)O)O)C)C)C2[C@]1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O,"InChI=1S/C36H56O11/c1-18-9-14-36(30(44)47-28-26(41)25(40)24(39)20(17-37)46-28)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,29(42)43)22(31)10-13-33(21,32)4/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20?,21?,22?,23+,24?,25?,26?,27?,28?,31-,32-,33-,34-,35-,36+/m1/s1",AWFZJSUJFSUBQU-FZEZCDDVSA-N,C36H56O11,664.3823,-,-,Compound_8212,Spectra_8212
8213,NULL,CAS_RN: NULL,"3-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-buten-1-ylidene)cyclohexyl beta-D-glucopyranoside",CC(=O)C=C=C1C(CC(CC1(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11?,12-,14-,15+,16-,17-,19?/m1/s1",OSUSRWMGHUUXBY-OHWUEDFNSA-N,C19H30O8,386.1941,-,-,Compound_8213,Spectra_8213
8214,NULL,CAS_RN: NULL,Evonine,C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H](C(=O)[C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C,"InChI=1S/C36H43NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,26-30,46H,13-14H2,1-9H3/t15-,16-,23+,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1",IMIAGCONYJPMDY-DYYRVMIMSA-N,C36H43NO17,761.2531,-,-,Compound_8214,Spectra_8214
8215,NULL,CAS_RN: NULL,"Methyl 1-(hexopyranosyloxy)-4a-hydroxy-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate",CC1CC(=O)C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O,"InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3",PRZVXHGUJJPSME-UHFFFAOYSA-N,C17H24O11,404.1319,-,-,Compound_8215,Spectra_8215
8216,NULL,CAS_RN: NULL,"[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate",CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O,"InChI=1S/C36H36O18/c1-14-26(43)28(45)30(47)35(50-14)49-13-23-33(53-24(42)9-4-15-2-6-17(37)7-3-15)29(46)31(48)36(52-23)54-34-27(44)25-21(41)11-18(38)12-22(25)51-32(34)16-5-8-19(39)20(40)10-16/h2-12,14,23,26,28-31,33,35-41,43,45-48H,13H2,1H3/b9-4+",HLWFQXZBFQLASS-RUDMXATFSA-N,C36H36O18,756.1902,-,-,Compound_8216,Spectra_8216
8217,NULL,CAS_RN: NULL,"2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one",CC1=C(CC(OC1=O)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)C)CO,"InChI=1S/C40H62O15/c1-17-19(14-41)11-26(53-36(17)50)18(2)23-7-8-24-22-6-5-20-12-21(13-29(43)40(20,4)25(22)9-10-39(23,24)3)52-38-35(49)33(47)31(45)28(55-38)16-51-37-34(48)32(46)30(44)27(15-42)54-37/h5,18,21-35,37-38,41-49H,6-16H2,1-4H3",TZLCZBLLJUXBSB-UHFFFAOYSA-N,C40H62O15,782.4089,-,-,Compound_8217,Spectra_8217
8218,NULL,CAS_RN: NULL,"(1aS,1bS,2S,5aR,6S,6aS)-6-({3,4-Di-O-acetyl-6-deoxy-2-O-[(2E)-3-phenyl-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta\u000d\u000a-D-glucopyranoside",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)C)OC(=O)C,"InChI=1S/C34H42O17/c1-15-26(45-16(2)37)28(46-17(3)38)29(48-21(39)10-9-18-7-5-4-6-8-18)33(44-15)49-27-19-11-12-43-31(22(19)34(14-36)30(27)51-34)50-32-25(42)24(41)23(40)20(13-35)47-32/h4-12,15,19-20,22-33,35-36,40-42H,13-14H2,1-3H3/b10-9+/t15-,19+,20+,22+,23+,24-,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+/m0/s1",VJFDKEUBFXWWLI-LTDPXCIYSA-N,C34H42O17,722.2422,-,-,Compound_8218,Spectra_8218
8219,2851-82-3,CAS_RN: 2851-82-3,Geniposide,COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1",IBFYXTRXDNAPMM-BVTMAQQCSA-N,C17H24O10,388.1369,-,-,Compound_8219,Spectra_8219
8220,99-18-3,CAS_RN: 99-18-3,Prulaurasin,C1=CC=C(C=C1)C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1",ZKSZEJFBGODIJW-MXNNCRBYSA-N,C14H17NO6,295.1056,-,-,Compound_8220,Spectra_8220
8221,NULL,CAS_RN: NULL,8-Hydroxy-6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside,COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)13(22)15(7)26-16-12(21)11(20)10(19)8(5-17)24-16/h2-4,8,10-12,16-17,19-22H,5H2,1H3/t8-,10-,11+,12-,16+/m1/s1",RVWWDDKOKZXKCJ-ZOLYHUHESA-N,C16H18O10,370.0900,-,-,Compound_8221,Spectra_8221
8222,NULL,CAS_RN: NULL,"6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid",CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3O[C@H]4CC[C@]5(C(C4(C)C)CC[C@@]6(C5CC=C7[C@]6(CC[C@@]8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O,"InChI=1S/C47H76O16/c1-21-29(50)31(52)34(55)39(59-21)62-36-30(51)24(48)20-58-40(36)63-37-33(54)32(53)35(38(56)57)61-41(37)60-28-13-14-45(7)25(43(28,4)5)12-15-47(9)26(45)11-10-22-23-18-42(2,3)19-27(49)44(23,6)16-17-46(22,47)8/h10,21,23-37,39-41,48-55H,11-20H2,1-9H3,(H,56,57)/t21?,23?,24?,25?,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,44+,45-,46+,47+/m0/s1",AVJNWIDNAJCPRK-AHDPYWBXSA-N,C47H76O16,896.5133,-,-,Compound_8222,Spectra_8222
8223,NULL,CAS_RN: NULL,"(1xi)-1,5-Anhydro-1-[(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-6-yl]-D-glucitol",C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C(=C(C=C3O2)O)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,"InChI=1S/C21H22O11/c22-6-11-14(25)17(28)19(30)21(32-11)12-9(24)5-10-13(15(12)26)16(27)18(29)20(31-10)7-1-3-8(23)4-2-7/h1-5,11,14,17-26,28-30H,6H2/t11-,14-,17+,18+,19-,20-,21?/m1/s1",SPSWAOUJDYQZHR-OIKOUPSRSA-N,C21H22O11,450.1162,-,-,Compound_8223,Spectra_8223
8224,16290-07-6,CAS_RN: 16290-07-6,Kaempferol-7-O-glucoside,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21?/m1/s1",YPWHZCPMOQGCDQ-CXWQUDHASA-N,C21H20O11,448.1006,-,-,Compound_8224,Spectra_8224
8225,524-30-1,CAS_RN: 524-30-1,Fraxin,COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,"InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1",CRSFLLTWRCYNNX-QBNNUVSCSA-N,C16H18O10,370.0900,DTXSID30200410,DTXSID30200410,Compound_8225,Spectra_8225
8226,NULL,CAS_RN: NULL,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside",C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,"InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15-,17+,18-,20+,21-,22-,25+,26+/m1/s1",YNMFDPCLPIMRFD-PEXUZNNCSA-N,C26H28O16,596.1377,-,-,Compound_8226,Spectra_8226
8227,23666-13-9,CAS_RN: 23666-13-9,Vicenin 2,C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O,"InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2",FIAAVMJLAGNUKW-UHFFFAOYSA-N,C27H30O15,594.1585,-,-,Compound_8227,Spectra_8227
8228,NULL,CAS_RN: NULL,"(3beta,5alpha,9xi)-3-{[beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-beta-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide",C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O,"InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20-,21-,22+,23?,24+,25+,26+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42-/m0/s1",WPNLWBRKPZXVGD-ZZOAZOMRSA-N,C42H64O19,872.4042,-,-,Compound_8228,Spectra_8228
8229,NULL,CAS_RN: NULL,"2-[(1R,2R)-3-oxo-2-[(Z)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid",C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCOC2C(C(C(C(O2)CO)O)O)O,"InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11-,13?,15?,16?,17?,18?/m1/s1",JFDNMLUPLXZXGV-YAYCWVCRSA-N,C18H28O9,388.1733,-,-,Compound_8229,Spectra_8229
8230,NULL,CAS_RN: NULL,"(3S)-3-Hydroxy-2-methyl-4-[(7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy]-2-butanyl beta-D-glucopyranoside",CC(C)([C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"InChI=1S/C22H26O11/c1-22(2,33-21-19(28)18(27)17(26)14(8-23)32-21)15(24)9-30-20-10-3-4-16(25)31-13(10)7-12-11(20)5-6-29-12/h3-7,14-15,17-19,21,23-24,26-28H,8-9H2,1-2H3/t14-,15+,17-,18+,19-,21+/m1/s1",VCJBNRNRYLKSGX-OOBAEQHESA-N,C22H26O11,466.1475,-,-,Compound_8230,Spectra_8230
8231,NULL,CAS_RN: NULL,p-Coumaryl alcohol 4-O-glucoside,C1=CC(=CC=C1/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",CRVXJSNSTGEXDX-HHMSBIESSA-N,C15H20O7,312.1209,-,-,Compound_8231,Spectra_8231
8232,NULL,CAS_RN: NULL,"(4R,9beta,23E)-2-(beta-D-Glucopyranosyloxy)-16,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate",CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1C(C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O,"InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+/t20-,21?,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1",QKEJRKXVLGOJMB-LFPZOBASSA-N,C38H54O13,718.3564,-,-,Compound_8232,Spectra_8232
8233,NULL,CAS_RN: NULL,Lamiidoside,C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O,"InChI=1S/C26H32O14/c1-25(34)16(39-17(29)8-5-12-3-6-13(28)7-4-12)9-26(35)14(22(33)36-2)11-37-24(21(25)26)40-23-20(32)19(31)18(30)15(10-27)38-23/h3-8,11,15-16,18-21,23-24,27-28,30-32,34-35H,9-10H2,1-2H3/b8-5+/t15-,16+,18-,19+,20-,21-,23+,24+,25+,26+/m1/s1",NQXDDVZOWBZZHN-CRSYUQHVSA-N,C26H32O14,568.1792,-,-,Compound_8233,Spectra_8233
8234,NULL,CAS_RN: NULL,"(2S)-7-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside",C1=CC2=C(C=C1O)O[C@H](C(=O)N2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"InChI=1S/C14H17NO9/c16-4-8-9(18)10(19)11(20)13(23-8)24-14-12(21)15-6-2-1-5(17)3-7(6)22-14/h1-3,8-11,13-14,16-20H,4H2,(H,15,21)/t8-,9-,10+,11-,13+,14+/m1/s1",VUFDXOACUHDTLI-PUOUXSMHSA-N,C14H17NO9,343.0903,-,-,Compound_8234,Spectra_8234
8235,NULL,CAS_RN: NULL,"[(6R)-6-[(2S,3S,9R,13R,14S,16R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate",CC(=O)OC(C)(C)CCC(=O)[C@@](C)(C1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3(C2CC=C4C3C[C@@H]([C@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)C)O)O,"InChI=1S/C38H60O13/c1-18(40)51-33(2,3)13-12-25(43)38(9,48)30-22(42)15-35(6)24-11-10-19-20(37(24,8)26(44)16-36(30,35)7)14-21(41)31(34(19,4)5)50-32-29(47)28(46)27(45)23(17-39)49-32/h10,20-24,27-32,39,41-42,45-48H,11-17H2,1-9H3/t20?,21-,22+,23+,24?,27+,28-,29+,30?,31+,32-,35-,36+,37-,38-/m0/s1",NRRXDXZXLJSBPH-QXOOQKBESA-N,C38H60O13,724.4034,-,-,Compound_8235,Spectra_8235
8236,NULL,CAS_RN: NULL,"4-[(2S,3S,4S)-4-[4-(beta-D-Glucopyranosyloxy)-3-methoxybenzyl]-3-(hydroxymethyl)tetrahydro-2-furanyl]-2-methoxyphenyl beta-D-glucopyranoside",COC1=C(C=CC(=C1)C[C@@H]2COC([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,"InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22-,23-,24-,25-,26+,27+,28-,29-,30?,31-,32-/m1/s1",PBLWZMSRSJTRHJ-HVZZXTKSSA-N,C32H44O16,684.2629,-,-,Compound_8236,Spectra_8236
8237,NULL,CAS_RN: NULL,"methyl (1S,4aS,7aS)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate",C[C@@H](C1=CC2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)OC(=O)/C=C/C5=CC=C(C=C5)O,"InChI=1S/C30H32O14/c1-14(41-21(33)8-5-15-3-6-16(32)7-4-15)18-11-30(44-27(18)38)10-9-17-19(26(37)39-2)13-40-28(22(17)30)43-29-25(36)24(35)23(34)20(12-31)42-29/h3-11,13-14,17,20,22-25,28-29,31-32,34-36H,12H2,1-2H3/b8-5+/t14-,17+,20+,22+,23+,24-,25+,28-,29-,30?/m0/s1",WBCMGDNFDRNGGZ-NCJPAETISA-N,C30H32O14,616.1792,-,-,Compound_8237,Spectra_8237
8238,NULL,CAS_RN: NULL,"(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4CC[C@]5(C(C4(C)C)CC[C@@]6(C5CC=C7[C@]6(CC[C@@]8(C7CC(CC8)(C)C)C(=O)O)C)C)C)C(=O)O)O)O)O)O,"InChI=1S/C48H76O18/c1-21-28(50)30(52)32(54)39(61-21)64-35-34(56)36(38(57)58)65-41(37(35)66-40-33(55)31(53)29(51)24(20-49)62-40)63-27-12-13-45(6)25(44(27,4)5)11-14-47(8)26(45)10-9-22-23-19-43(2,3)15-17-48(23,42(59)60)18-16-46(22,47)7/h9,21,23-37,39-41,49-56H,10-20H2,1-8H3,(H,57,58)(H,59,60)/t21-,23?,24+,25?,26?,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1",HRDMCVCODUFPBQ-YULPUZKJSA-N,C48H76O18,940.5032,-,-,Compound_8238,Spectra_8238
8239,NULL,CAS_RN: NULL,Isovitexin 2''-O-rhamnoside,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,"InChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25-,26+,27-/m0/s1",BGPMMCPSTAYIEL-UTKQBPCESA-N,C27H30O14,578.1636,-,-,Compound_8239,Spectra_8239
8240,NULL,CAS_RN: NULL,"4-[(beta-D-Glucopyranosyloxy)methyl]-6,7-dihydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate",CC(C)CC(=O)OC1C2C(CC(C2(CO)O)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3/t11?,12-,13?,15?,16-,17+,18-,19?,20-,21?/m1/s1",HOCKGUMMVOPFFC-IWWDQQOVSA-N,C21H34O12,478.2050,-,-,Compound_8240,Spectra_8240
8241,NULL,CAS_RN: NULL,"Methyl (3Z)-4-(2-{[(1S,2S,3S,5R)-5-(1,3-dihydroxy-2-propanyl)-3-{2-[(3Z)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetoxy}-2-methylcyclopentyl]methoxy}-2\u000d\u000a-oxoethyl)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate",C/C=C\1/C(C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@@H]([C@H](C[C@H]3C(CO)CO)OC(=O)CC\4C(=COC(/C4=C\C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)OC)C,"InChI=1S/C44H64O24/c1-6-20-23(26(39(57)59-4)16-62-41(20)67-43-37(55)35(53)33(51)29(13-47)65-43)9-31(49)61-15-25-18(3)28(8-22(25)19(11-45)12-46)64-32(50)10-24-21(7-2)42(63-17-27(24)40(58)60-5)68-44-38(56)36(54)34(52)30(14-48)66-44/h6-7,16-19,22-25,28-30,33-38,41-48,51-56H,8-15H2,1-5H3/b20-6-,21-7-/t18-,22-,23?,24?,25+,28-,29+,30+,33+,34+,35-,36-,37+,38+,41?,42?,43-,44-/m0/s1",QGVKUNWDVOEJOC-NGTDTMTKSA-N,C44H64O24,976.3788,-,-,Compound_8241,Spectra_8241
8242,NULL,CAS_RN: NULL,"methyl 3-(3-methylbut-2-enyl)-1,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate",CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)C,"InChI=1S/C29H38O14/c1-12(2)8-9-15-18(27(38)39-3)26(43-29-24(37)22(35)20(33)17(11-31)41-29)14-7-5-4-6-13(14)25(15)42-28-23(36)21(34)19(32)16(10-30)40-28/h4-8,16-17,19-24,28-37H,9-11H2,1-3H3",OZDABLANSWPSGY-UHFFFAOYSA-N,C29H38O14,610.2262,-,-,Compound_8242,Spectra_8242
8243,NULL,CAS_RN: NULL,"(1R,2R,3R,3aS,5aS,6R,7R,10R,10aR,10cR)-1,2,6,7-Tetrahydroxy-3,7,10a,10c-tetramethyl-4-oxo-2,3,3a,4,5a,6,6a,7,10,10a,10b,10c-dodecahydro-1H-phenanthro[10,1-bc]furan-10-yl beta-D-glucopyranoside",C[C@H]1[C@H]([C@@H](C2[C@]3([C@@H](C=C[C@@](C3[C@H]([C@@H]4[C@]2([C@H]1C(=O)O4)C)O)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)O,"InChI=1S/C25H38O12/c1-8-11-21(33)37-20-17(32)18-23(2,34)6-5-10(24(18,3)19(25(11,20)4)15(30)12(8)27)36-22-16(31)14(29)13(28)9(7-26)35-22/h5-6,8-20,22,26-32,34H,7H2,1-4H3/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18?,19?,20-,22+,23-,24+,25+/m1/s1",TYXFVKGQQWDJKA-YFXVJPQZSA-N,C25H38O12,530.2363,-,-,Compound_8243,Spectra_8243
8244,NULL,CAS_RN: NULL,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}-alpha-L-glucopyranoside",C[C@H]1[C@@H]([C@H](C([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O,"InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,23+,26-,27+,29-,30+,31+,34?,35-,36-/m0/s1",LSMKTLJKBSXMMR-YQBWYNSVSA-N,C36H36O18,756.1902,-,-,Compound_8244,Spectra_8244
8245,NULL,CAS_RN: NULL,"(2S,2'S,3R,3'R)-7'-(beta-D-Glucopyranosyloxy)-5,5'-dihydroxy-2,2'-bis(4-hydroxyphenyl)-4,4'-dioxo-3,3',4,4'-tetrahydro-2H,2'H-3,3'-bichromen-7-yl beta-D-glucopyranoside",C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@@H]5[C@H](OC6=CC(=CC(=C6C5=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C8=CC=C(C=C8)O)O,"InChI=1S/C42H42O20/c43-13-25-31(49)35(53)37(55)41(61-25)57-19-9-21(47)27-23(11-19)59-39(15-1-5-17(45)6-2-15)29(33(27)51)30-34(52)28-22(48)10-20(58-42-38(56)36(54)32(50)26(14-44)62-42)12-24(28)60-40(30)16-3-7-18(46)8-4-16/h1-12,25-26,29-32,35-50,53-56H,13-14H2/t25-,26-,29+,30+,31-,32-,35+,36+,37-,38-,39-,40-,41-,42-/m1/s1",RVPPNKOUWPOQRX-VAVPTQKHSA-N,C42H42O20,866.2269,-,-,Compound_8245,Spectra_8245
8246,NULL,CAS_RN: NULL,"(2R)-7-Methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside",COC1=CC2=C(C=C1)NC(=O)[C@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)/t9-,10-,11+,12-,14+,15-/m1/s1",PMBZSEOAOIYRMW-XFWGRBSCSA-N,C15H19NO9,357.1060,-,-,Compound_8246,Spectra_8246
8247,NULL,CAS_RN: NULL,"2-(3,4-Dihydroxyphenyl)ethyl beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O,"InChI=1S/C35H46O20/c1-14-24(43)27(46)32(55-34-28(47)26(45)25(44)21(12-36)51-34)35(50-14)54-31-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)30(31)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-/m0/s1",SDRRSTAVRUERNC-JASYHDAHSA-N,C35H46O20,786.2582,-,-,Compound_8247,Spectra_8247
8248,NULL,CAS_RN: NULL,"[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-7,12,16-trimethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate",CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C,"InChI=1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3",RCCBGOMNZWYBTJ-UHFFFAOYSA-N,C36H60O12,684.4085,-,-,Compound_8248,Spectra_8248
8249,NULL,CAS_RN: NULL,Shanzhiside methyl ester,C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,"InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1",KKSYAZCUYVRKML-IRDZEPHTSA-N,C17H26O11,406.1475,-,-,Compound_8249,Spectra_8249
8250,NULL,CAS_RN: NULL,"(3beta,5xi,9xi,16alpha,18xi)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6(C7CC[C@@]89C1CC(CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CCC6C5(C)C)C)C)O)(C)C)C)C(=O)O)O)CO)O)O)O)O)O,"InChI=1S/C54H88O23/c1-22-30(58)33(61)36(64)44(70-22)76-41-35(63)32(60)24(20-56)72-46(41)74-39-38(66)40(43(67)68)75-47(42(39)77-45-37(65)34(62)31(59)23(19-55)71-45)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-42,44-47,55-66H,9-21H2,1-8H3,(H,67,68)/t22-,23+,24+,25?,26?,27?,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52-,53+,54-/m0/s1",DQUUSJCGJNQFPG-IFXUJQPNSA-N,C54H88O23,1104.5716,-,-,Compound_8250,Spectra_8250
8251,NULL,CAS_RN: NULL,"[3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate",C=C(CCO)C(=O)OCC1C(C(C(CO1)OC(=O)C(=C)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C(=C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O,"InChI=1S/C33H50O21/c1-14(4-7-34)29(44)50-11-18-22(37)23(38)19(12-49-18)52-31(46)16(3)6-9-48-33-28(43)26(41)24(39)20(54-33)13-51-30(45)15(2)5-8-47-32-27(42)25(40)21(36)17(10-35)53-32/h17-28,32-43H,1-13H2/t17-,18?,19?,20-,21-,22?,23?,24-,25+,26+,27-,28-,32-,33-/m1/s1",GBGKVNUYCBHABP-CPDKWHJTSA-N,C33H50O21,782.2845,-,-,Compound_8251,Spectra_8251
8252,19210-12-9,CAS_RN: 19210-12-9,Harpagoside,C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4,"InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1",KVRQGMOSZKPBNS-FMHLWDFHSA-N,C24H30O11,494.1788,-,-,Compound_8252,Spectra_8252
8253,NULL,CAS_RN: NULL,"1-O-[(3beta,5xi,9xi)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5(C(C4(C)C)CC[C@@]6(C5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)C(=O)O)O)O)O)O)O)O,"InChI=1S/C53H84O22/c1-22-30(56)32(58)36(62)44(69-22)72-39-25(55)21-68-43(38(39)64)74-41-35(61)34(60)40(42(65)66)73-46(41)71-29-12-13-50(6)27(49(29,4)5)11-14-52(8)28(50)10-9-23-24-19-48(2,3)15-17-53(24,18-16-51(23,52)7)47(67)75-45-37(63)33(59)31(57)26(20-54)70-45/h9,22,24-41,43-46,54-64H,10-21H2,1-8H3,(H,65,66)/t22-,24-,25+,26+,27?,28?,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,43-,44-,45-,46+,50-,51+,52+,53-/m0/s1",GERYLLMWVVIZJZ-BNBPNVOJSA-N,C53H84O22,1072.5454,-,-,Compound_8253,Spectra_8253
8254,NULL,CAS_RN: NULL,"Methyl 1-(hexopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate",COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O,"InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3",WSGPLSDARZNMCW-UHFFFAOYSA-N,C17H24O11,404.1319,-,-,Compound_8254,Spectra_8254
8255,NULL,CAS_RN: NULL,4-(4-Hydroxyphenyl)-2-butanyl 6-O-[(4xi)-alpha-L-threo-pentofuranosyl]-beta-D-glucopyranoside,CC(CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H](C(O3)CO)O)O)O)O)O,"InChI=1S/C21H32O11/c1-10(2-3-11-4-6-12(23)7-5-11)30-21-19(28)17(26)16(25)14(32-21)9-29-20-18(27)15(24)13(8-22)31-20/h4-7,10,13-28H,2-3,8-9H2,1H3/t10?,13?,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1",DJDISCKFJXDADJ-COUYJTLKSA-N,C21H32O11,460.1945,-,-,Compound_8255,Spectra_8255
8256,NULL,CAS_RN: NULL,"7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl beta-D-glucopyranoside",C1C(OC2=CC(=CC(=C2C1=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)O,"InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2/t13?,16-,18-,19+,20-,21-/m1/s1",MFQIWHVVFBCURA-LKBAIHPRSA-N,C21H22O10,434.1213,-,-,Compound_8256,Spectra_8256
8257,NULL,CAS_RN: NULL,"(3beta,9xi,12beta,14beta)-3-{[beta-D-Glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-bet\u000d\u000aa-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate",C/C=C(\C)/C(=O)O[C@@H]1CC2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4C[C@@H]([C@@H]([C@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC)OC)OC)C)[C@@]9([C@]1([C@H](CC9)C(=O)C)C)O,"InChI=1S/C60H96O22/c1-14-28(2)56(66)78-44-22-38-37(60(67)20-18-36(29(3)62)59(44,60)9)16-15-34-21-35(17-19-58(34,38)8)76-45-23-39(68-10)52(30(4)72-45)79-46-24-40(69-11)53(31(5)73-46)80-47-25-41(70-12)54(32(6)74-47)81-48-26-42(71-13)55(33(7)75-48)82-57-51(65)50(64)49(63)43(27-61)77-57/h14-15,30-33,35-55,57,61,63-65,67H,16-27H2,1-13H3/b28-14+/t30-,31-,32-,33-,35+,36-,37-,38?,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-,55-,57+,58+,59+,60+/m1/s1",CTEPYEUIZNZLPO-VGPNSHIZSA-N,C60H96O22,1168.6393,-,-,Compound_8257,Spectra_8257
8258,NULL,CAS_RN: NULL,"6-Deoxyhexopyranosyl-(1->3)-[pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)]-6-deoxy-1-O-[(3beta,5xi,9xi,16alpha)-3-{[beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranu\u000d\u000aronosyl]oxy}-16-hydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose",C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]23CCC(C[C@H]2C4=CCC5[C@]6(CC[C@@H]([C@@](C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)O)OC1C(C(C(C(O1)C)O)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(CO1)O)O)O)O)O,"InChI=1S/C70H110O36/c1-24-36(76)40(80)45(85)59(95-24)103-53-49(89)62(97-26(3)51(53)101-60-47(87)42(82)50(25(2)96-60)100-57-43(83)37(77)29(73)21-93-57)106-64(92)70-17-16-65(4,5)18-28(70)27-10-11-33-66(6)14-13-35(67(7,23-72)32(66)12-15-68(33,8)69(27,9)19-34(70)75)99-63-55(105-61-46(86)41(81)39(79)31(20-71)98-61)52(48(88)54(104-63)56(90)91)102-58-44(84)38(78)30(74)22-94-58/h10,23-26,28-55,57-63,71,73-89H,11-22H2,1-9H3,(H,90,91)/t24?,25?,26-,28+,29?,30-,31-,32?,33?,34-,35+,36?,37?,38+,39+,40?,41+,42?,43?,44-,45?,46-,47?,48+,49-,50?,51+,52+,53-,54+,55-,57?,58+,59?,60?,61+,62+,63-,66+,67+,68-,69-,70-/m1/s1",ODCQAZGUPKQTMK-GRXQUDFFSA-N,C70H110O36,1526.6777,-,-,Compound_8258,Spectra_8258
8259,NULL,CAS_RN: NULL,"(3beta,5xi,9xi,16alpha,21beta,22alpha)-28-Acetoxy-16,22,24-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranos\u000d\u000aiduronic acid",C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29?,30?,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1",YOSIWGSGLDDTHJ-WUMBVMKGSA-N,C55H86O24,1130.5509,-,-,Compound_8259,Spectra_8259
8260,126054-77-1,CAS_RN: 126054-77-1,"3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one",CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O,"InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3",QNBLVYVBWDIWDM-UHFFFAOYSA-N,C21H36O10,448.2308,-,-,Compound_8260,Spectra_8260
8261,NULL,CAS_RN: NULL,6-Methoxy-2-oxo-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-7-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)hexopyranoside,CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C=C(C(=O)OC3=C2)OC4=CC5=C(C=C4)C=CC(=O)O5)OC)O)O)O)O,"InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)",ZTLZGWDERZVHNS-UHFFFAOYSA-N,C31H30O16,658.1534,-,-,Compound_8261,Spectra_8261
8262,NULL,CAS_RN: NULL,"3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one",C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O,"InChI=1S/C21H22O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17-25,27-29H,7H2",UDIXYHJHYVDNOG-UHFFFAOYSA-N,C21H22O11,450.1162,-,-,Compound_8262,Spectra_8262
8263,58286-53-6,CAS_RN: 58286-53-6,"[(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-6-hydroxy-1b,5a,6,6a-tetrahydrooxireno[4,5]cyclopenta[1,2-c]pyran-1a(2H)-yl]methyl (2E)-3-(4-hydroxyphenyl)acrylate",C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,"InChI=1S/C24H28O12/c25-9-14-18(29)19(30)20(31)23(34-14)35-22-16-13(7-8-32-22)17(28)21-24(16,36-21)10-33-15(27)6-3-11-1-4-12(26)5-2-11/h1-8,13-14,16-23,25-26,28-31H,9-10H2/b6-3+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1",MVTLXFDHKDVAIC-LQQBYVAQSA-N,C24H28O12,508.1581,-,-,Compound_8263,Spectra_8263
8264,NULL,CAS_RN: NULL,"(5R,8S,11R,12S,15S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid",C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)C(C(NC(=O)[C@@H](NC1=O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)C)C(=O)O)C)CC(C)C)C(=O)O,"InChI=1S/C48H72N10O12/c1-25(2)22-36-45(65)58-39(47(68)69)29(6)41(61)55-34(16-13-21-51-48(49)50)44(64)54-33(18-17-26(3)23-27(4)37(70-9)24-32-14-11-10-12-15-32)28(5)40(60)56-35(46(66)67)19-20-38(59)52-30(7)42(62)53-31(8)43(63)57-36/h10-12,14-15,17-18,23,25,27-29,31,33-37,39H,7,13,16,19-22,24H2,1-6,8-9H3,(H,52,59)(H,53,62)(H,54,64)(H,55,61)(H,56,60)(H,57,63)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-23+/t27-,28?,29-,31+,33?,34-,35+,36-,37-,39+/m0/s1",WLWITBHAANNFHV-PSUQFYRRSA-N,C48H72N10O12,980.5331,-,-,Compound_8264,Spectra_8264
8265,NULL,CAS_RN: NULL,dinophysistoxin 1,C[C@@H]1CC[C@]2([C@@H](CCCO2)C)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+/t26-,27-,28+,29-,31+,32+,33+,34-,35+,36-,37-,38+,39+,40-,42-,43-,44-,45-/m1/s1",CLBIEZBAENPDFY-HNXGFDTJSA-N,C45H70O13,818.4816,DTXSID00880001,DTXSID00880001,Compound_8265,Spectra_8265
8266,NULL,CAS_RN: NULL,"(5R,8S,11R,12S,15S,18S,19S,22R)-15-(4-hydroxybenzyl)-5,8-diisobutyl-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,12,19-trimethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid",CO[C@H]([C@H](/C=C(/C=C/[C@H]1[C@@H](C(N[C@H](CCC(N(C(C(N[C@@H](C(N[C@H](C(N[C@@H](C(O)=O)[C@H](C)C(N[C@@H](CC2=CC=C(O)C=C2)C(N1)=O)=O)=O)CC(C)C)=O)CC(C)C)=O)=C)C)=O)C(O)=O)=O)C)C)C)CC3=CC=CC=C3,"InChI=1S/C55H77N7O13/c1-30(2)25-42-51(68)60-43(26-31(3)4)53(70)61-47(55(73)74)35(8)49(66)58-44(28-38-18-20-39(63)21-19-38)52(69)56-40(22-17-32(5)27-33(6)45(75-11)29-37-15-13-12-14-16-37)34(7)48(65)57-41(54(71)72)23-24-46(64)62(10)36(9)50(67)59-42/h12-22,27,30-31,33-35,40-45,47,63H,9,23-26,28-29H2,1-8,10-11H3,(H,56,69)(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,61,70)(H,71,72)(H,73,74)/b22-17+,32-27+/t33-,34-,35-,40-,41+,42+,43-,44-,45-,47+/m0/s1",ANDKUSLFYHFLNO-WVYYMHGOSA-N,C55H77N7O13,1043.5579,-,-,Compound_8266,Spectra_8266
8267,NULL,CAS_RN: NULL,"(3aS,4S,10aS)-2,6-diamino-4-methyl-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purine-10,10-diol",C[C@H]1[C@H]2[C@]3(C(CCN3C(=N1)N)(O)O)NC(=N2)N,"InChI=1S/C9H16N6O2/c1-4-5-9(14-6(10)13-5)8(16,17)2-3-15(9)7(11)12-4/h4-5,16-17H,2-3H2,1H3,(H2,11,12)(H3,10,13,14)/t4-,5-,9-/m0/s1",ICEQSJLPASDDEC-PJPYAQQDSA-N,C9H16N6O2,240.1335,-,-,Compound_8267,Spectra_8267
8268,NULL,CAS_RN: NULL,"5-[(7E)-29,32-Dihydroxy-7,10,16,17,29-pentamethyl-24-methylene-34,35,36-trioxa-19-azahexacyclo[28.3.1.1~1,4~.1~26,30~.0~9,14~.0~14,20~]hexatriaconta-7,10,19-trien-11-yl]-3-methyl-2(5H)-furanone",CC1CC23CCC(=C(C2/C=C(/CCC4CCC5(O4)CC(CC6(O5)C(CCC(O6)CC(=C)CCCC3=NCC1C)(C)O)O)\C)C)C7C=C(C(=O)O7)C,"InChI=1S/C43H63NO7/c1-26-9-8-10-38-41(22-29(4)30(5)25-44-38)17-15-35(37-21-28(3)39(46)48-37)31(6)36(41)20-27(2)11-12-33-14-18-42(49-33)23-32(45)24-43(51-42)40(7,47)16-13-34(19-26)50-43/h20-21,29-30,32-34,36-37,45,47H,1,8-19,22-25H2,2-7H3/b27-20+",DTRCGMNODLDAAK-NHFJDJAPSA-N,C43H63NO7,705.4605,-,-,Compound_8268,Spectra_8268
8269,7031-85-8,CAS_RN: 7031-85-8,"(3aS,4R,10aS)-2-amino-5-hydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purine-10,10-diol",C1CN2C(=N)N([C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)CO)O,"InChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)/t4-,5-,9-/m0/s1",KUMXVBFFVVLQFX-PJPYAQQDSA-N,C9H16N6O4,272.1233,DTXSID80880100,DTXSID80880100,Compound_8269,Spectra_8269
8270,NULL,CAS_RN: NULL,"(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{(S)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'R,2R,2'S,3R,5S,6'S,8'R,10'R)-3,5,10'-trimethyl-8'H-spiro[piperidine-2,4'-[3,7,12]trioxatricyclo[6.3.1.0\u000d\u000a~2,6~]dodecan]-8'-yl]-1-propen-2-yl}tetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3a,4',5'',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]-4-pentenoic acid",C[C@@H]1C[C@@H]2[C@H]3[C@H](C[C@@]4(O3)[C@@H](C[C@@H](CN4)C)C)O[C@@](C1)(O2)CC(=C)[C@@H]5[C@H](C[C@H]([C@@](O5)([C@H]([C@H]6C[C@H]7[C@@H](O6)C[C@@H]([C@@]8(O7)CC[C@@]9(O8)C=CC[C@H](O9)/C=C/CCC(=O)O)C)O)O)C)C,"InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28+,30-,31+,32-,33-,34+,35+,36-,37-,38+,40+,41+,42+,43+,44-,45-,46-,47-/m1/s1",AHFHSIVCLPAESC-KFBGSVPSSA-N,C47H71NO12,841.4976,-,-,Compound_8270,Spectra_8270
8271,112514-54-2,CAS_RN: 112514-54-2,"2-[(2S,4aS,5aR,6R,6aS,7aR,8S,10aS,11aR,13aS,14aR,15aS,16aR,18S,19R,20aS,21aR,22aS,23aR,24aS,25aR,26aS,27aR,28aS,29aR)-6-Hydroxy-2-[(2R,3E)-2-hydroxy-5-methylene-3,7-octadien-2-yl]-5a,8,10a,11a,19-pent\u000d\u000aamethyl-3-methylene-18-(sulfooxy)octatriacontahydropyrano[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2''''',3''''':5'''',6'''']pyrano[2'''',3'''':5''',6''']pyrano[2'''\u000d\u000a,3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2",C[C@H]1CC[C@]2([C@@H](C[C@H]3[C@](O2)(CC[C@H]4[C@H](O3)C[C@H]5[C@H](O4)C[C@H]6[C@H](O5)C[C@H]7[C@H](O6)C[C@@H]([C@@](O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)O[C@@H]8[C@@H]1O[C@@H]9[C@@H](C8)O[C@H]1C[C@@H]2[C@H](CC(=C)[C@H](O2)[C@@](C)(/C=C/C(=C)CC=C)O)O[C@@]1([C@@H]9O)C)C,"InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+/t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55-/m0/s1",HCYDZFJGUKMTQB-AVHIVUAZSA-N,C55H82O21S2,1142.4790,DTXSID20880023,DTXSID20880023,Compound_8271,Spectra_8271
8272,4368-28-9,CAS_RN: 4368-28-9,"3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol",C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O,"InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)",CFMYXEVWODSLAX-UHFFFAOYSA-N,C11H17N3O8,319.1016,-,-,Compound_8272,Spectra_8272
8273,73603-72-2,CAS_RN: 73603-72-2,(+)-Saxitoxin,C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)N,"InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1",RPQXVSUAYFXFJA-HGRQIUPRSA-N,C10H17N7O4,299.1342,DTXSID3074313,DTXSID3074313,Compound_8273,Spectra_8273
8274,265996-92-7,CAS_RN: 265996-92-7,Azaspiracid 2,CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC(=CC(O9)/C=C/CCC(=O)O)C)C)O)O)C)C,"InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52-53H,5,10,12-15,17-25H2,1-4,6-8H3,(H,50,51)/b11-9+",FWMJPUBOGPIFOU-PKNBQFBNSA-N,C48H73NO12,855.5133,-,-,Compound_8274,Spectra_8274
8275,NULL,CAS_RN: NULL,Pinnatoxin G,C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5[C@@H]([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)[C@](CC[C@H](O8)CC(=C)CCCC3=NC[C@@H]1C)(C)O)C)O)C=C,"InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,21,27-29,31-33,35-37,44-45H,1-2,8-20,22-25H2,3-6H3/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1",HHJLLPFQZCUZAJ-HZOPFIBCSA-N,C42H63NO7,693.4605,DTXSID00880102,DTXSID00880102,Compound_8275,Spectra_8275
8276,NULL,CAS_RN: NULL,Pinnatoxin A,C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5[C@@H]([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)[C@](CC[C@H](O8)CC(=C)CCCC3=NC[C@@H]1C)(C)O)C)O)C(=O)O,"InChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45)/t25-,26+,27-,29-,30+,31+,33+,34-,35+,37+,38+,39+,40+,41+/m0/s1",ZYFHPTPXLHNGQK-OICTYLSBSA-N,C41H61NO9,711.4346,-,-,Compound_8276,Spectra_8276
8277,97564-91-5,CAS_RN: 97564-91-5,Pectenotoxin 2,C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2C[C@@H]3[C@H](O2)/C=C/C(=C/[C@@H](C[C@]4(CC[C@@H](O4)[C@]56CC[C@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CC[C@]9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)C)C)C)/C)O,"InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43-,44+,45+,46-,47+/m0/s1",PTKFEDGHUVZLPL-LLUYWJARSA-N,C47H70O14,858.4766,DTXSID60893516,DTXSID60893516,Compound_8277,Spectra_8277
8278,265996-93-8,CAS_RN: 265996-93-8,"(4E)-5-[2-(Hydroxy{2-hydroxy-5-methyl-6-[3-(3,5,10'-trimethyl-8'H-spiro[piperidine-2,4'-[3,7,12]trioxatricyclo[6.3.1.0~2,6~]dodecan]-8'-yl)-1-propen-2-yl]tetrahydro-2H-pyran-2-yl}methyl)-6-methyl-2,3,\u000d\u000a3',3'',3a,4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]-4-pentenoic acid",CC1CCC(OC1C(=C)CC23CC(CC(O2)C4C(O3)CC5(O4)C(CC(CN5)C)C)C)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC=CC(O9)/C=C/CCC(=O)O)C)O)O,"InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)/b10-7+",XGHMSEQYABFWLF-JXMROGBWSA-N,C46H69NO12,827.4820,-,-,Compound_8278,Spectra_8278
8279,NULL,CAS_RN: NULL,"(3R,4E)-3-Hydroxy-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{(S)-hydroxy[(2R,5S,6S)-2-hydroxy-5-methyl-6-{3-[(1'R,2R,2'S,3R,5S,6'S,8'R,10'R)-3,5,10'-trimethyl-8'H-spiro[piperidine-2,4'-[3,7,12]trioxatricyclo[6\u000d\u000a.3.1.0~2,6~]dodecan]-8'-yl]-1-propen-2-yl}tetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3a,4',5'',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]-4-pentenoic acid",C[C@](C[C@@]12CC([C@](O3)([H])[C@@](CC[C@]3(O)[C@](O)([H])[C@@]4([H])C[C@@](O5)([H])[C@](O4)([H])C[C@]([C@]56CC[C@@]7(O6)C=CC[C@@](O7)([H])/C([H])=C([H])/[C@@](O)([H])CC(O)=O)([H])C)([H])C)=C)([H])C[C@](O1)([H])[C@@](O8)([H])[C@](O2)([H])C[C@@]98[C@](C[C@](CN9)([H])C)([H])C,"InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)29(5)16-26(2)24-47-44)56-43(21-25,55-35)22-28(4)39-27(3)11-13-45(52,59-39)41(51)36-20-34-33(53-36)18-30(6)46(57-34)15-14-42(60-46)12-7-8-32(54-42)10-9-31(48)19-38(49)50/h7,9-10,12,25-27,29-37,39-41,47-48,51-52H,4,8,11,13-24H2,1-3,5-6H3,(H,49,50)/b10-9+/t25-,26+,27+,29-,30+,31+,32+,33+,34+,35-,36-,37+,39+,40+,41+,42+,43-,44-,45-,46-/m1/s1",OVUUSRBSEMRJGT-MIFWFUJOSA-N,C46H69NO13,843.4769,-,-,Compound_8279,Spectra_8279
8280,6624-57-3,CAS_RN: 6624-57-3,neosaxitoxin,C1CN2C(=N)N([C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)O,"InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1",PPEKGEBBBBNZKS-HGRQIUPRSA-N,C10H17N7O5,315.1291,DTXSID70880098,DTXSID70880098,Compound_8280,Spectra_8280
8281,NULL,CAS_RN: NULL,"(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid",C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CNC3=CC=CC=C32)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C,"InChI=1S/C54H73N11O12/c1-29(25-30(2)43(77-8)26-35-15-10-9-11-16-35)20-21-38-31(3)46(67)62-41(52(73)74)22-23-44(66)65(7)34(6)49(70)59-33(5)48(69)63-42(27-36-28-58-39-18-13-12-17-37(36)39)51(72)64-45(53(75)76)32(4)47(68)61-40(50(71)60-38)19-14-24-57-54(55)56/h9-13,15-18,20-21,25,28,30-33,38,40-43,45,58H,6,14,19,22-24,26-27H2,1-5,7-8H3,(H,59,70)(H,60,71)(H,61,68)(H,62,67)(H,63,69)(H,64,72)(H,73,74)(H,75,76)(H4,55,56,57)/b21-20+,29-25+/t30-,31-,32-,33+,38-,40-,41+,42-,43-,45+/m0/s1",UGNOHFGJSOFQHC-ZISXDMAXSA-N,C54H73N11O12,1067.5440,-,-,Compound_8281,Spectra_8281
8282,NULL,CAS_RN: NULL,"(5R,8S,11R,12S,15S,18S,19S,22R)-8-(3-guanidinopropyl)-15-(4-hydroxybenzyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid",CO[C@H]([C@H](/C=C(/C=C/[C@H]1[C@@H](C(N[C@H](CCC(N(C(C(N[C@@H](C(N[C@H](C(N[C@@H](C(O)=O)[C@H](C)C(N[C@@H](CC2=CC=C(O)C=C2)C(N1)=O)=O)=O)CCCNC(N)=N)=O)C)=O)=C)C)=O)C(O)=O)=O)C)C)C)CC3=CC=CC=C3,"InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)58-38(15-12-24-55-52(53)54)48(69)61-43(51(73)74)31(4)45(66)60-40(49(70)57-37)26-35-17-19-36(63)20-18-35/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,70)(H,58,67)(H,59,65)(H,60,66)(H,61,69)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1",YCVNLMLOLNNEKI-GJRPNUFSSA-N,C52H72N10O13,1044.5280,-,-,Compound_8282,Spectra_8282
8283,NULL,CAS_RN: NULL,"(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid",CO[C@H]([C@H](/C=C(/C=C/[C@H]1[C@@H](C(N[C@H](CCC(N(C(C(N[C@@H](C(N[C@H](C(N[C@@H](C(O)=O)[C@H](C)C(N[C@@H](CCCNC(N)=N)C(N1)=O)=O)=O)CCC2=CC=C(O)C=C2)=O)C)=O)=C)C)=O)C(O)=O)=O)C)C)C)CC3=CC=CC=C3,"InChI=1S/C53H74N10O13/c1-29(27-30(2)42(76-8)28-36-13-10-9-11-14-36)16-22-38-31(3)45(66)61-41(51(72)73)24-25-43(65)63(7)34(6)48(69)57-33(5)47(68)60-40(23-19-35-17-20-37(64)21-18-35)50(71)62-44(52(74)75)32(4)46(67)59-39(49(70)58-38)15-12-26-56-53(54)55/h9-11,13-14,16-18,20-22,27,30-33,38-42,44,64H,6,12,15,19,23-26,28H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,66)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b22-16+,29-27+/t30-,31-,32-,33+,38-,39-,40-,41+,42-,44+/m0/s1",YQFCSOPLXLDHPK-CWXGWYCISA-N,C53H74N10O13,1058.5437,-,-,Compound_8283,Spectra_8283
8284,NULL,CAS_RN: NULL,"(5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-guanidinopropyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid",CO[C@H]([C@H](/C=C(/C=C/[C@H]1[C@@H](C(N[C@H](CCC(N(C(C(N[C@@H](C(N[C@H](C(N[C@@H](C(O)=O)[C@H](C)C(N[C@@H](CCCNC(N)=N)C(N1)=O)=O)=O)C[C@@H](C)CC)=O)C)=O)=C)C)=O)C(O)=O)=O)C)C)C)CC2=CC=CC=C2,"InChI=1S/C50H76N10O12/c1-11-27(2)25-38-47(67)59-41(49(70)71)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)24-29(4)39(72-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(48(68)69)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,24,27,29-32,35-39,41H,8,11,15,18,21-23,25-26H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-24+/t27-,29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1",PJPFCNPJHGMQBK-GHDNJWGDSA-N,C50H76N10O12,1008.5644,-,-,Compound_8284,Spectra_8284
8285,NULL,CAS_RN: NULL,1-(9-Azabicyclo[4.2.1]non-2-en-2-yl)-1-propanone,CCC(=O)C1=CCCC2CCC1N2,"InChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3",VVMQRZZXKNDPOT-UHFFFAOYSA-N,C11H17NO,179.1310,-,-,Compound_8285,Spectra_8285
8286,NULL,CAS_RN: NULL,"{[(5,10,10-Trihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl)methoxy]carbonyl}sulfamic acid",C1CN2C(=N)N(C(C3C2(C1(O)O)NC(=N3)N)COC(=O)NS(=O)(=O)O)O,"InChI=1S/C10H17N7O8S/c11-6-13-5-4(3-25-8(18)15-26(22,23)24)17(21)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,12,19-21H,1-3H2,(H,15,18)(H3,11,13,14)(H,22,23,24)",ALRRPAKWGUBPBK-UHFFFAOYSA-N,C10H17N7O8S,395.0859,-,-,Compound_8286,Spectra_8286
8287,6624-59-5,CAS_RN: 6624-59-5,Gonyautoxin V,C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)NS(=O)(=O)O)N,"InChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)/t4-,5-,10-/m0/s1",JKKCSFJSULZNDN-HGRQIUPRSA-N,C10H17N7O7S,379.0910,DTXSID60214520,DTXSID60214520,Compound_8287,Spectra_8287
8288,NULL,CAS_RN: NULL,Dinophysistoxin 2,C[C@@H]1CCCO[C@@]12CCC[C@H](O2)[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+/t26-,27+,28-,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,41-,42-,43-,44-/m1/s1",BRFKTXCAUCYQBT-KIXJXINUSA-N,C44H68O13,804.4660,DTXSID50893702,DTXSID50893702,Compound_8288,Spectra_8288
8289,143545-90-8,CAS_RN: 143545-90-8,cylindrospermopsin,C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=NC[C@H]1N23)[C@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O,"InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1",LHJPHMKIGRLKDR-VDPNAHCISA-N,C15H21N5O7S,415.1162,-,-,Compound_8289,Spectra_8289
8290,196309-94-1,CAS_RN: 196309-94-1,"Yessotoxin, 3-de(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)-",C[C@H]1CC[C@]2([C@@H](C[C@H]3[C@](O2)(CC[C@H]4[C@H](O3)C[C@H]5[C@H](O4)C[C@H]6[C@H](O5)C[C@H]7[C@H](O6)C[C@@H]([C@@](O7)(C)CCCOS(=O)(=O)O)OS(=O)(=O)O)C)O[C@@H]8[C@@H]1O[C@@H]9[C@@H](C8)O[C@H]1C[C@@H]2[C@H](CC(=C)[C@H](O2)[C@@](C)(/C=C/C(=C)CC=C)O)O[C@@]1([C@@H]9O)C)C,"InChI=1S/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b17-13+/t30-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,45+,46-,47-,48+,49+,50+,51-,52+,53+,54-,55+,56-/m0/s1",RVOXLHZDVJPIKK-SMEADMTJSA-N,C56H84O21S2,1156.4947,DTXSID20880088,DTXSID20880088,Compound_8290,Spectra_8290
8291,NULL,CAS_RN: NULL,Azaspiracid 10,OC(CC/C=C/[C@@H]1C=C(C)C[C@]2(CC[C@@]3(OC4C(OC([C@H]([C@@]5(O)C[C@H](O)[C@H](C)C(C(C[C@@]6(O7)OC(C[C@]8(NC[C@H](C)C[C@@H]8C)O9)C9[C@H]7C[C@H](C)C6)=C)O5)O)C4)C[C@H]3C)O2)O1)=O,"InChI=1S/C47H71NO13/c1-25-15-32(10-8-9-11-39(50)51)55-43(19-25)12-13-47(61-43)30(6)17-34-35(58-47)18-37(54-34)42(52)46(53)22-33(49)31(7)40(60-46)28(4)21-44-20-26(2)16-36(56-44)41-38(57-44)23-45(59-41)29(5)14-27(3)24-48-45/h8,10,15,26-27,29-38,40-42,48-49,52-53H,4,9,11-14,16-24H2,1-3,5-7H3,(H,50,51)/b10-8+/t26-,27+,29-,30+,31-,32+,33-,34?,35?,36+,37?,38?,40?,41?,42+,43+,44-,45-,46+,47+/m0/s1",QQXCTYKJKDIJTK-NABGFZBGSA-N,C47H71NO13,857.4925,-,-,Compound_8291,Spectra_8291
8292,NULL,CAS_RN: NULL,Azaspiracid 5,CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(C(CC(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC=CC(O9)/C=C/CCC(=O)O)C)O)O)O)C,"InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-11,25-26,28-37,39-41,47-48,51-52H,3,8,12-24H2,1-2,4-6H3,(H,49,50)/b10-7+",LSYSMWZQLCJTKR-JXMROGBWSA-N,C46H69NO13,843.4769,-,-,Compound_8292,Spectra_8292
8293,NULL,CAS_RN: NULL,Azaspiracid 9,OC(C[C@@H](O)/C=C/[C@@H]1C=C(C)C[C@]2(CC[C@@]3(OC4C(OC([C@H]([C@@]5(O)CC[C@H](C)C(C(C[C@@]6(O7)OC(C[C@]8(NC[C@H](C)C[C@@H]8C)O9)C9[C@H]7C[C@H](C)C6)=C)O5)O)C4)C[C@H]3C)O2)O1)=O,"InChI=1S/C47H71NO13/c1-25-15-33(9-8-32(49)18-39(50)51)55-43(20-25)12-13-47(61-43)31(7)17-34-35(58-47)19-37(54-34)42(52)46(53)11-10-28(4)40(60-46)29(5)22-44-21-26(2)16-36(56-44)41-38(57-44)23-45(59-41)30(6)14-27(3)24-48-45/h8-9,15,26-28,30-38,40-42,48-49,52-53H,5,10-14,16-24H2,1-4,6-7H3,(H,50,51)/b9-8+/t26-,27+,28-,30-,31+,32-,33+,34?,35?,36+,37?,38?,40?,41?,42+,43+,44-,45-,46+,47+/m0/s1",BHQGPJLTVIGZOC-RUPLREARSA-N,C47H71NO13,857.4925,-,-,Compound_8293,Spectra_8293
8294,NULL,CAS_RN: NULL,Azaspiracid 6,OC(CC/C=C/[C@@H]1C=C(C)C[C@]2(CC[C@@]3(OC4C(OC([C@H]([C@@]5(O)CC[C@H](C)C(C(C[C@@]6(O7)OC(C[C@]8(NC[C@H](C)C[C@@H]8C)O9)C9[C@H]7C[C@H](C)C6)=C)O5)O)C4)C[C@H]3C)O2)O1)=O,"InChI=1S/C47H71NO12/c1-26-17-33(10-8-9-11-39(49)50)54-43(21-26)14-15-47(60-43)32(7)19-34-35(57-47)20-37(53-34)42(51)46(52)13-12-29(4)40(59-46)30(5)23-44-22-27(2)18-36(55-44)41-38(56-44)24-45(58-41)31(6)16-28(3)25-48-45/h8,10,17,27-29,31-38,40-42,48,51-52H,5,9,11-16,18-25H2,1-4,6-7H3,(H,49,50)/b10-8+/t27-,28+,29-,31-,32+,33+,34?,35?,36+,37?,38?,40?,41?,42+,43+,44-,45-,46+,47+/m0/s1",NQIYMIINGTZTOC-OLMIJGMQSA-N,C47H71NO12,841.4976,-,-,Compound_8294,Spectra_8294
8295,NULL,CAS_RN: NULL,Azaspiracid 8,OC(CC/C=C/[C@@H]1C=CC[C@]2(CC[C@@]3(OC4C(OC([C@H]([C@@]5(O)[C@H](C)[C@H](O)[C@H](C)C(C(C[C@@]6(O7)OC(C[C@]8(NC[C@H](C)C[C@@H]8C)O9)C9[C@H]7C[C@H](C)C6)=C)O5)O)C4)C[C@H]3C)O2)O1)=O,"InChI=1S/C47H71NO13/c1-25-18-35-41-37(23-45(59-41)28(4)17-26(2)24-48-45)57-44(21-25,56-35)22-27(3)40-30(6)39(51)31(7)47(53,60-40)42(52)36-20-34-33(54-36)19-29(5)46(58-34)16-15-43(61-46)14-10-12-32(55-43)11-8-9-13-38(49)50/h8,10-12,25-26,28-37,39-42,48,51-53H,3,9,13-24H2,1-2,4-7H3,(H,49,50)/b11-8+/t25-,26+,28-,29+,30-,31+,32+,33?,34?,35+,36?,37?,39+,40?,41?,42+,43-,44-,45-,46+,47+/m0/s1",VTXJIDBQMAXDIY-BQLUAKBFSA-N,C47H71NO13,857.4925,-,-,Compound_8295,Spectra_8295
8296,50-44-2,CAS_RN: 50-44-2,mercaptopurine,C1=NC2=C(N1)C(=S)N=CN2,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",GLVAUDGFNGKCSF-UHFFFAOYSA-N,C5H4N4S,152.0157,DTXSID0020810,DTXSID0020810,Compound_8296,Spectra_8296
8297,53-83-8,CAS_RN: 53-83-8,Thioinosinic acid,C1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,"InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1",ZKRFOXLVOKTUTA-KQYNXXCUSA-N,C10H13N4O7PS,364.0243,DTXSID80926618,DTXSID80926618,Compound_8297,Spectra_8297
8298,2002-60-0,CAS_RN: 2002-60-0,THIOURIC ACID,C12=C(NC(=O)N1)NC(=O)NC2=S,"InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)",SXHQUGJSTGOXMD-UHFFFAOYSA-N,C5H4N4O2S,184.0055,DTXSID40173843,DTXSID40173843,Compound_8298,Spectra_8298
8299,NULL,CAS_RN: NULL,"(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-17-Ethyl-1,14-dihydroxy-12-{1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22\u000d\u000a.3.1.0~4,9~]octacos-18-ene-2,3,10,16-tetrone",CC[C@@H]1C=C(C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC)C)C,"InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1",ZDQSOHOQTUFQEM-IXLPKJJWSA-N,C43H69NO12,791.4820,-,-,Compound_8299,Spectra_8299
8300,934662-91-6,CAS_RN: 934662-91-6,"[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone",C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O,"InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2",BSMCAPRUBJMWDF-UHFFFAOYSA-N,C21H21F3IN3O2,531.0631,DTXSID60679599,DTXSID60679599,Compound_8300,Spectra_8300
8301,912273-65-5,CAS_RN: 912273-65-5,Edoxaban,CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C,"InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1",HGVDHZBSSITLCT-JLJPHGGASA-N,C24H30ClN7O4S,547.1769,DTXSID50197398,DTXSID50197398,Compound_8301,Spectra_8301
8302,199875-69-9,CAS_RN: 199875-69-9,N-Arachidonoyl dopamine,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CC(=C(C=C1)O)O,"InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-",MVVPIAAVGAWJNQ-DOFZRALJSA-N,C28H41NO3,439.3086,DTXSID70415208,DTXSID70415208,Compound_8302,Spectra_8302
8303,366789-02-8,CAS_RN: 366789-02-8,Rivaroxaban,C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl,"InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1",KGFYHTZWPPHNLQ-AWEZNQCLSA-N,C19H18ClN3O5S,435.0656,-,-,Compound_8303,Spectra_8303
8304,1646-07-7,CAS_RN: 1646-07-7,"1,6-Hexanediol diglycidyl ether",C1C(O1)COCCCCCCOCC2CO2,"InChI=1S/C12H22O4/c1(3-5-13-7-11-9-15-11)2-4-6-14-8-12-10-16-12/h11-12H,1-10H2",WTYYGFLRBWMFRY-UHFFFAOYSA-N,C12H22O4,230.1518,DTXSID50275827,DTXSID50275827,Compound_8304,Spectra_8304
8305,137-17-7,CAS_RN: 137-17-7,"2,4,5-trimethylaniline",CC1=CC(=C(C=C1C)N)C,"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",BMIPMKQAAJKBKP-UHFFFAOYSA-N,C9H13N,135.1048,DTXSID9021398,DTXSID9021398,Compound_8305,Spectra_8305
8306,90-04-0,CAS_RN: 90-04-0,O-Anisidine,COC1=CC=CC=C1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",VMPITZXILSNTON-UHFFFAOYSA-N,C7H9NO,123.0684,DTXSID5023877,DTXSID5023877,Compound_8306,Spectra_8306
8307,91-59-8,CAS_RN: 91-59-8,2-Naphthalenamine,C1=CC=C2C=C(C=CC2=C1)N,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",JBIJLHTVPXGSAM-UHFFFAOYSA-N,C10H9N,143.0735,DTXSID2020921,DTXSID2020921,Compound_8307,Spectra_8307
8308,3761-53-3,CAS_RN: 3761-53-3,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2,4-xylylazo)-",CC1=CC(C)=C(/N=N/C2=C(O)C(S(O)(=O)=O)=CC3=CC(S(O)(=O)=O)=CC=C32)C=C1,"InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+",YYYARFHFWYKNLF-FMQUCBEESA-N,C18H16N2O7S2,436.0399,-,-,Compound_8308,Spectra_8308
8309,569-61-9,CAS_RN: 569-61-9,"Benzenamine, 4,4'-[(4-imino-2,5-cyclohexadien-1-ylidene)methylene]bis-, hydrochloride (1:1)",C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N,"InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2",AFAIELJLZYUNPW-UHFFFAOYSA-N,C19H17N3,287.1422,DTXSID5043845,DTXSID5043845,Compound_8309,Spectra_8309
8310,1325-82-2,CAS_RN: 1325-82-2,C.I. Solvent Violet 8,CN=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=C1,"InChI=1S/C24H27N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17H,1-5H3",AMPCGOAFZFKBGH-UHFFFAOYSA-N,C24H27N3,357.2205,DTXSID8046666,DTXSID8046666,Compound_8310,Spectra_8310
8311,2238-07-5,CAS_RN: 2238-07-5,Diglycidyl ether,C1C(O1)COCC2CO2,"InChI=1S/C6H10O3/c1(5-3-8-5)7-2-6-4-9-6/h5-6H,1-4H2",GYZLOYUZLJXAJU-UHFFFAOYSA-N,C6H10O3,130.0630,DTXSID4051871,DTXSID4051871,Compound_8311,Spectra_8311
8312,NULL,CAS_RN: NULL,"3,3'-(Biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)",C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N)S(=O)(=O)O,"InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)",HFHIDKQMGIGARX-UHFFFAOYSA-N,C32H24N6O6S2,652.1199,-,-,Compound_8312,Spectra_8312
8313,69766-79-6,CAS_RN: 69766-79-6,"1,2-Propanediol, 3-(ethyl(3-methyl-4-(2-(5-nitro-2-thiazolyl)diazenyl)phenyl)amino)-",CCN(CC(CO)O)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C,"InChI=1S/C15H19N5O4S/c1-3-19(8-12(22)9-21)11-4-5-13(10(2)6-11)17-18-15-16-7-14(25-15)20(23)24/h4-7,12,21-22H,3,8-9H2,1-2H3",COCWIIAFGQLMGS-UHFFFAOYSA-N,C15H19N5O4S,365.1158,DTXSID20864323,DTXSID20864323,Compound_8313,Spectra_8313
8314,15141-18-1,CAS_RN: 15141-18-1,Disperse blue 124,CCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C,"InChI=1S/C16H19N5O4S/c1-4-20(7-8-25-12(3)22)13-5-6-14(11(2)9-13)18-19-16-17-10-15(26-16)21(23)24/h5-6,9-10H,4,7-8H2,1-3H3",HMAJVAFLGGPIPN-UHFFFAOYSA-N,C16H19N5O4S,377.1158,-,-,Compound_8314,Spectra_8314
8315,3860-63-7,CAS_RN: 3860-63-7,C.I. Disperse blue 26,CNC1=C2C(=C(C=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)NC,"InChI=1S/C16H14N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)14-10(20)6-4-8(18-2)12(14)16(13)22/h3-6,17-20H,1-2H3",OKZNPGWYVNZKKZ-UHFFFAOYSA-N,C16H14N2O4,298.0954,DTXSID2063212,DTXSID2063212,Compound_8315,Spectra_8315
8316,13716-91-1,CAS_RN: 13716-91-1,C.I. Disperse Blue 35,C1=CC(=CC=C1C2=CC(=C3C(=C2N)C(=O)C4=C(C=CC(=C4C3=O)N)O)O)O,"InChI=1S/C20H14N2O5/c21-11-5-6-12(24)15-14(11)19(26)16-13(25)7-10(18(22)17(16)20(15)27)8-1-3-9(23)4-2-8/h1-7,23-25H,21-22H2",OXLITIGRBOEDEZ-UHFFFAOYSA-N,C20H14N2O5,362.0903,DTXSID8073394,DTXSID8073394,Compound_8316,Spectra_8316
8317,3179-90-6,CAS_RN: 3179-90-6,C.I. Disperse blue 7,C1=CC(=C2C(=C1NCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCO,"InChI=1S/C18H18N2O6/c21-7-5-19-9-1-2-10(20-6-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,19-24H,5-8H2",WHPNHQRWWMLKPJ-UHFFFAOYSA-N,C18H18N2O6,358.1165,DTXSID8025208,DTXSID8025208,Compound_8317,Spectra_8317
8318,23355-64-8,CAS_RN: 23355-64-8,C.I. Disperse brown 1,C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl,"InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2",HXXLWTPFYWMBSC-UHFFFAOYSA-N,C16H15Cl3N4O4,432.0159,DTXSID9066883,DTXSID9066883,Compound_8318,Spectra_8318
8319,2581-69-3,CAS_RN: 2581-69-3,Disperse Orange 1,C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)[N+](=O)[O-],"InChI=1S/C18H14N4O2/c23-22(24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H",YFVXLROHJBSEDW-UHFFFAOYSA-N,C18H14N4O2,318.1117,DTXSID7062536,DTXSID7062536,Compound_8319,Spectra_8319
8320,82-28-0,CAS_RN: 82-28-0,1-Amino-2-methylanthraquinone,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N,"InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3",ZLCUIOWQYBYEBG-UHFFFAOYSA-N,C15H11NO2,237.0790,DTXSID7020057,DTXSID7020057,Compound_8320,Spectra_8320
8321,730-40-5,CAS_RN: 730-40-5,Disperse orange 3,C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-],"InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2",UNBOSJFEZZJZLR-UHFFFAOYSA-N,C12H10N4O2,242.0804,DTXSID7061061,DTXSID7061061,Compound_8321,Spectra_8321
8322,13301-61-6,CAS_RN: 13301-61-6,Disperse Orange 37,CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl,"InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3",KHZRTXVUEZJYNE-UHFFFAOYSA-N,C17H15Cl2N5O2,391.0603,DTXSID9044538,DTXSID9044538,Compound_8322,Spectra_8322
8323,2872-52-8,CAS_RN: 2872-52-8,Disperse red 1,CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-],"InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3",FOQABOMYTOFLPZ-UHFFFAOYSA-N,C16H18N4O3,314.1379,DTXSID6062678,DTXSID6062678,Compound_8323,Spectra_8323
8324,3179-89-3,CAS_RN: 3179-89-3,"Ethanol, 2,2'-[[3-methyl-4-[2-(4-nitrophenyl)diazenyl]phenyl]imino]bis-",CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=CC=C(C=C2)[N+](=O)[O-],"InChI=1S/C17H20N4O4/c1-13-12-16(20(8-10-22)9-11-23)6-7-17(13)19-18-14-2-4-15(5-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3",ADCWDMYESTYBBN-UHFFFAOYSA-N,C17H20N4O4,344.1485,-,-,Compound_8324,Spectra_8324
8325,119-15-3,CAS_RN: 119-15-3,"4-(2,4-dinitroanilino)phenol",C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])O,"InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H",BCPQALWAROJVLE-UHFFFAOYSA-N,C12H9N3O5,275.0542,DTXSID4025161,DTXSID4025161,Compound_8325,Spectra_8325
8326,2872-48-2,CAS_RN: 2872-48-2,"9,10-Anthracenedione, 1,4-diamino-2-methoxy-",COC1=C(C2=C(C(=C1)N)C(=O)C3=CC=CC=C3C2=O)N,"InChI=1S/C15H12N2O3/c1-20-10-6-9(16)11-12(13(10)17)15(19)8-5-3-2-4-7(8)14(11)18/h2-6H,16-17H2,1H3",TUXJTJITXCHUEL-UHFFFAOYSA-N,C15H12N2O3,268.0848,DTXSID1062677,DTXSID1062677,Compound_8326,Spectra_8326
8327,2832-40-8,CAS_RN: 2832-40-8,Disperse Yellow 3,CC1=CC(/N=N/C2=CC=C(/N=C(O)/C)C=C2)=C(O)C=C1,"InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)/b18-17+",PXOZAFXVEWKXED-ISLYRVAYSA-N,C15H15N3O2,269.1164,DTXSID6021450,DTXSID6021450,Compound_8327,Spectra_8327
8328,6373-73-5,CAS_RN: 6373-73-5,"1,4-Benzenediamine, N-(2,4-dinitrophenyl)-",C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2",JMDHCJDATBJFJS-UHFFFAOYSA-N,C12H10N4O4,274.0702,DTXSID2064288,DTXSID2064288,Compound_8328,Spectra_8328
8329,78111-17-8,CAS_RN: 78111-17-8,Okadaic acid,C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1",QNDVLZJODHBUFM-WFXQOWMNSA-N,C44H68O13,804.4660,DTXSID60880002,DTXSID60880002,Compound_8329,Spectra_8329
8330,3385-66-8,CAS_RN: 3385-66-8,"Oxirane, ((octyloxy)methyl)-",CCCCCCCCOCC1CO1,"InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-12-9-11-10-13-11/h11H,2-10H2,1H3",HRWYHCYGVIJOEC-UHFFFAOYSA-N,C11H22O2,186.1620,DTXSID40867371,DTXSID40867371,Compound_8330,Spectra_8330
8331,3497-06-1,CAS_RN: 3497-06-1,((Decyloxy)methyl)oxirane,CCCCCCCCCCOCC1CO1,"InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-14-11-13-12-15-13/h13H,2-12H2,1H3",NPKKFQUHBHQTSH-UHFFFAOYSA-N,C13H26O2,214.1933,DTXSID00872300,DTXSID00872300,Compound_8331,Spectra_8331
8332,31305-91-6,CAS_RN: 31305-91-6,Glycerol triglycidyl ether,C1C(O1)COCC(COCC2CO2)OCC3CO3,"InChI=1S/C12H20O6/c1(13-3-10-5-16-10)9(15-7-12-8-18-12)2-14-4-11-6-17-11/h9-12H,1-8H2",SYEWHONLFGZGLK-UHFFFAOYSA-N,C12H20O6,260.1260,DTXSID00884584,DTXSID00884584,Compound_8332,Spectra_8332
8333,616202-92-7,CAS_RN: 616202-92-7,Lorcaserin,C[C@H]1CNCCC2=C1C=C(C=C2)Cl,"InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1",XTTZERNUQAFMOF-QMMMGPOBSA-N,C11H14ClN,195.0815,DTXSID3048659,DTXSID3048659,Compound_8333,Spectra_8333
8334,90-13-1,CAS_RN: 90-13-1,"trans-3,4-Dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]-benzeneacetamide",CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl,"InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1",VQLPLYSROCPWFF-QZTJIDSGSA-N,C19H26Cl2N2O,368.1422,DTXSID60953023,DTXSID60953023,Compound_8334,Spectra_8334
8335,111982-50-4,CAS_RN: 111982-50-4,Fluoroketamine,CNC1(CCCCC1=O)C2=CC=CC=C2F,"InChI=1S/C13H16FNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3",PHFAGYYTDLITTB-UHFFFAOYSA-N,C13H16FNO,221.1216,-,-,Compound_8335,Spectra_8335
8336,NULL,CAS_RN: NULL,2-Fluoro ADB,CCCC(F)CN1N=C(C(N[C@@H](C(C)(C)C)C(OC)=O)=O)C2=CC=CC=C21,"InChI=1S/C20H28FN3O3/c1-6-9-13(21)12-24-15-11-8-7-10-14(15)16(23-24)18(25)22-17(19(26)27-5)20(2,3)4/h7-8,10-11,13,17H,6,9,12H2,1-5H3,(H,22,25)/t13?,17-/m1/s1",WOONLIUQOOLXHP-LRHAYUFXSA-N,C20H28FN3O3,377.2115,-,-,Compound_8336,Spectra_8336
8337,NULL,CAS_RN: NULL,3-Fluoro ADB,CCC(F)CCN1N=C(C(N[C@@H](C(C)(C)C)C(OC)=O)=O)C2=CC=CC=C21,"InChI=1S/C20H28FN3O3/c1-6-13(21)11-12-24-15-10-8-7-9-14(15)16(23-24)18(25)22-17(19(26)27-5)20(2,3)4/h7-10,13,17H,6,11-12H2,1-5H3,(H,22,25)/t13?,17-/m1/s1",PDDCMTWVXIMOHY-LRHAYUFXSA-N,C20H28FN3O3,377.2115,-,-,Compound_8337,Spectra_8337
8338,NULL,CAS_RN: NULL,2-Fluoro AMB,FC(CCC)CN1N=C(C(N[C@@H](C(C)C)C(OC)=O)=O)C2=CC=CC=C21,"InChI=1S/C19H26FN3O3/c1-5-8-13(20)11-23-15-10-7-6-9-14(15)17(22-23)18(24)21-16(12(2)3)19(25)26-4/h6-7,9-10,12-13,16H,5,8,11H2,1-4H3,(H,21,24)/t13?,16-/m0/s1",ZOLPINKONYFTMC-VYIIXAMBSA-N,C19H26FN3O3,363.1958,-,-,Compound_8338,Spectra_8338
8339,72996-78-2,CAS_RN: 72996-78-2,Methyl 4-((propionyl)phenylamino)piperidine-4-carboxylate,CCC(=O)N(C1=CC=CC=C1)C2(CCNCC2)C(=O)OC,"InChI=1S/C16H22N2O3/c1-3-14(19)18(13-7-5-4-6-8-13)16(15(20)21-2)9-11-17-12-10-16/h4-8,17H,3,9-12H2,1-2H3",HFNFODVRYCEIQL-UHFFFAOYSA-N,C16H22N2O3,290.1630,DTXSID10993752,DTXSID10993752,Compound_8339,Spectra_8339
8340,39201-78-0,CAS_RN: 39201-78-0,Proscaline,CCCOC1=C(C=C(C=C1OC)CCN)OC,"InChI=1S/C13H21NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h8-9H,4-7,14H2,1-3H3",HYWLMSUAZVDUFW-UHFFFAOYSA-N,C13H21NO3,239.1521,DTXSID00192454,DTXSID00192454,Compound_8340,Spectra_8340
8341,NULL,CAS_RN: NULL,N-(3-Fluorophenyl)-1-(2-phenylethyl)-4-piperidinamine,C1CN(CCC1NC2=CC(=CC=C2)F)CCC3=CC=CC=C3,"InChI=1S/C19H23FN2/c20-17-7-4-8-19(15-17)21-18-10-13-22(14-11-18)12-9-16-5-2-1-3-6-16/h1-8,15,18,21H,9-14H2",NDGQTNDWAZPEQV-UHFFFAOYSA-N,C19H23FN2,298.1845,-,-,Compound_8341,Spectra_8341
8342,NULL,CAS_RN: NULL,N-{[1-(5-Fluoropentyl)-1H-indazol-3-yl]carbonyl}-3-methyl-L-valine,CC(C)(C)[C@@H](C(=O)O)NC(=O)c1c2ccccc2n(n1)CCCCCF,"InChI=1S/C19H26FN3O3/c1-19(2,3)16(18(25)26)21-17(24)15-13-9-5-6-10-14(13)23(22-15)12-8-4-7-11-20/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3,(H,21,24)(H,25,26)/t16-/m1/s1",MVDXLPCBCLGFHC-MRXNPFEDSA-N,C19H26FN3O3,363.1958,-,-,Compound_8342,Spectra_8342
8343,NULL,CAS_RN: NULL,2-Methyl-N-phenyl-N-(4-piperidinyl)propanamide,CC(C)C(=O)N(C1CCNCC1)C2=CC=CC=C2,"InChI=1S/C15H22N2O/c1-12(2)15(18)17(13-6-4-3-5-7-13)14-8-10-16-11-9-14/h3-7,12,14,16H,8-11H2,1-2H3",ULIMTJITWAXNBB-UHFFFAOYSA-N,C15H22N2O,246.1732,-,-,Compound_8343,Spectra_8343
8344,NULL,CAS_RN: NULL,3-Fluoroisobutyryl fentanyl,O=C(C(C)C)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC(F)=CC=C3,"InChI=1S/C23H29FN2O/c1-18(2)23(27)26(22-10-6-9-20(24)17-22)21-12-15-25(16-13-21)14-11-19-7-4-3-5-8-19/h3-10,17-18,21H,11-16H2,1-2H3",QBNWLXVOLIWDQF-UHFFFAOYSA-N,C23H29FN2O,368.2264,-,-,Compound_8344,Spectra_8344
8345,NULL,CAS_RN: NULL,2-Fluoroisobutyryl fentanyl,FC1=C(N(C2CCN(CCC3=CC=CC=C3)CC2)C(C(C)C)=O)C=CC=C1,"InChI=1S/C23H29FN2O/c1-18(2)23(27)26(22-11-7-6-10-21(22)24)20-13-16-25(17-14-20)15-12-19-8-4-3-5-9-19/h3-11,18,20H,12-17H2,1-2H3",NEWBKHYGTFTPMC-UHFFFAOYSA-N,C23H29FN2O,368.2264,-,-,Compound_8345,Spectra_8345
8346,NULL,CAS_RN: NULL,5-{3-[(2-Phenyl-2-propanyl)carbamoyl]-1H-indol-1-yl}pentanoic acid,CC(C)(NC(C1=CN(CCCCC(O)=O)C2=C1C=CC=C2)=O)C3=CC=CC=C3,"InChI=1S/C23H26N2O3/c1-23(2,17-10-4-3-5-11-17)24-22(28)19-16-25(15-9-8-14-21(26)27)20-13-7-6-12-18(19)20/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,24,28)(H,26,27)",PAIZLLVUTPSHRQ-UHFFFAOYSA-N,C23H26N2O3,378.1943,-,-,Compound_8346,Spectra_8346
8347,NULL,CAS_RN: NULL,"2-(3,4-Dichlorophenyl)-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylacetamide",CN(C)[C@H]1CCCC[C@@H]1N(C)C(=O)CC2=CC(=C(C=C2)Cl)Cl,"InChI=1S/C17H24Cl2N2O/c1-20(2)15-6-4-5-7-16(15)21(3)17(22)11-12-8-9-13(18)14(19)10-12/h8-10,15-16H,4-7,11H2,1-3H3/t15-,16-/m0/s1",ISJUYFBACBKWBV-HOTGVXAUSA-N,C17H24Cl2N2O,342.1266,-,-,Compound_8347,Spectra_8347
8348,75696-02-5,CAS_RN: 75696-02-5,Cinolazepam,C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCC#N)O)F,"InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2",XAXMYHMKTCNRRZ-UHFFFAOYSA-N,C18H13ClFN3O2,357.0680,-,-,Compound_8348,Spectra_8348
8349,NULL,CAS_RN: NULL,N-Methylcarfentanil,O=C(CC)N(C1(C(OC)=O)CCN(C)CC1)C2=CC=CC=C2,"InChI=1S/C17H24N2O3/c1-4-15(20)19(14-8-6-5-7-9-14)17(16(21)22-3)10-12-18(2)13-11-17/h5-9H,4,10-13H2,1-3H3",KKEVIELPQLXPRR-UHFFFAOYSA-N,C17H24N2O3,304.1787,-,-,Compound_8349,Spectra_8349
8350,NULL,CAS_RN: NULL,Herkinorin,C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)OC(=O)C4=CC=CC=C4)C)C5=COC=C5,"InChI=1S/C28H30O8/c1-27-11-9-18-26(32)36-21(17-10-12-34-15-17)14-28(18,2)23(27)22(29)20(13-19(27)25(31)33-3)35-24(30)16-7-5-4-6-8-16/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1",PYDQMXRFUVDCHC-XAGHGKQISA-N,C28H30O8,494.1941,DTXSID30235444,DTXSID30235444,Compound_8350,Spectra_8350
8351,4468-48-8,CAS_RN: 4468-48-8,2-Phenylacetoacetonitrile,CC(=O)C(C#N)C1=CC=CC=C1,"InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3",KHNWFTMUBKJWRZ-UHFFFAOYSA-N,C10H9NO,159.0684,DTXSID70863402,DTXSID70863402,Compound_8351,Spectra_8351
8352,2446-23-3,CAS_RN: 2446-23-3,4-Chlorodehydromethyltestosterone,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C(C(=O)C=C[C@]34C)Cl,"InChI=1S/C20H27ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1",AGUNEISBPXQOPA-XMUHMHRVSA-N,C20H27ClO2,334.1700,DTXSID10179216,DTXSID10179216,Compound_8352,Spectra_8352
8353,NULL,CAS_RN: NULL,2-Chloroethcathinone,ClC1=C(C(C(NCC)C)=O)C=CC=C1,"InChI=1S/C11H14ClNO/c1-3-13-8(2)11(14)9-6-4-5-7-10(9)12/h4-8,13H,3H2,1-2H3",SSLLMDUMCHGPJN-UHFFFAOYSA-N,C11H14ClNO,211.0764,-,-,Compound_8353,Spectra_8353
8354,795-38-0,CAS_RN: 795-38-0,Dihydroisocodeine,CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@@H](CC4)O,"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1",RBOXVHNMENFORY-KEMUOJQUSA-N,C18H23NO3,301.1678,DTXSID2048907,DTXSID2048907,Compound_8354,Spectra_8354
8355,NULL,CAS_RN: NULL,"(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol",C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O)[O-],"InChI=1S/C18H23NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19?/m0/s1",PYGFOAMHTWPNGY-YMVRPXFZSA-N,C18H23NO4,317.1627,-,-,Compound_8355,Spectra_8355
8356,26626-12-0,CAS_RN: 26626-12-0,Dihydroisomorphine,CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@@H](CC4)O,"InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13+,16-,17-/m0/s1",IJVCSMSMFSCRME-NOSXKOESSA-N,C17H21NO3,287.1521,-,-,Compound_8356,Spectra_8356
8357,NULL,CAS_RN: NULL,"(5alpha,6beta)-3-Methoxy-17-methyl-4,5-epoxymorphinan-6,14-diol",CN1CC[C@]23[C@@H]4[C@@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O)O,"InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13-,16+,17+,18-/m1/s1",LHTAJTFGGUDLRH-MYDSHOOGSA-N,C18H23NO4,317.1627,-,-,Compound_8357,Spectra_8357
8358,NULL,CAS_RN: NULL,"(2,2-dimethyl-1,3-dioxolan-4-yl)-pyrrolidin-1-ylmethanone",CC1(OCC(O1)C(=O)N2CCCC2)C,"InChI=1S/C10H17NO3/c1-10(2)13-7-8(14-10)9(12)11-5-3-4-6-11/h8H,3-7H2,1-2H3",BXCCQHUJQWLLCA-UHFFFAOYSA-N,C10H17NO3,199.1208,-,-,Compound_8358,Spectra_8358
8359,NULL,CAS_RN: NULL,"(5alpha,6alpha)-3-Methoxy-4,5-epoxymorphinan-6,14-diol",COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4)[C@@H](O2)[C@H](CC5)O)O)C=C1,"InChI=1S/C17H21NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,10,12,15,18-20H,4-8H2,1H3/t10-,12+,15-,16-,17+/m0/s1",KFWOOLJUSYSBAD-NZQXGWJPSA-N,C17H21NO4,303.1471,-,-,Compound_8359,Spectra_8359
8360,NULL,CAS_RN: NULL,"(5alpha,6beta)-3-Methoxy-4,5-epoxymorphinan-6,14-diol",COC1=C2C3=C(CC4[C@]5([C@]3(CCN4)[C@@H](O2)[C@@H](CC5)O)O)C=C1,"InChI=1S/C17H21NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,10,12,15,18-20H,4-8H2,1H3/t10-,12?,15+,16+,17-/m1/s1",KFWOOLJUSYSBAD-SGPGVZRMSA-N,C17H21NO4,303.1471,-,-,Compound_8360,Spectra_8360
8361,NULL,CAS_RN: NULL,"1H,1H,2H,2H-Perfluorohexanesulphonic acid",C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)",TXGIGTRUEITPSC-UHFFFAOYSA-N,C6H5F9O3S,327.9816,DTXSID30891564,DTXSID30891564,Compound_8361,Spectra_8361
8362,NULL,CAS_RN: NULL,"1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide",C(C(C(F)(F)S(=O)(=O)N)(F)F)(C(F)(F)F)(F)F,"InChI=1S/C4H2F9NO2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H2,14,15,16)",FUVKFLJWBHVMHX-UHFFFAOYSA-N,C4H2F9NO2S,298.9663,DTXSID30880251,DTXSID30880251,Compound_8362,Spectra_8362
8363,41997-13-1,CAS_RN: 41997-13-1,Perfluorohexanesulfonamide,C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,"InChI=1S/C6H2F13NO2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)",WDZLGCSJJWEQJO-UHFFFAOYSA-N,C6H2F13NO2S,398.9599,DTXSID50469320,DTXSID50469320,Compound_8363,Spectra_8363
8364,52186-06-8,CAS_RN: 52186-06-8,"1-Hexanesulfonamide, N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-",CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3",INDOGKYZYLAGEM-UHFFFAOYSA-N,C11H13F13N2O2S,484.0490,DTXSID7068556,DTXSID7068556,Compound_8364,Spectra_8364
8365,NULL,CAS_RN: NULL,N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]cyclopropanecarboxamide,O=C(C1CC1)N(C2CCN(CCC3=CC=CC=C3)CC2)C4=CC=CC=C4,"InChI=1S/C23H28N2O/c26-23(20-11-12-20)25(21-9-5-2-6-10-21)22-14-17-24(18-15-22)16-13-19-7-3-1-4-8-19/h1-10,20,22H,11-18H2",OIQSKDSKROTEMN-UHFFFAOYSA-N,C23H28N2O,348.2202,-,-,Compound_8365,Spectra_8365
8366,NULL,CAS_RN: NULL,3-Fluoro methoxyacetyl fentanyl,O=C(COC)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC(F)=CC=C3,"InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-9-5-8-19(23)16-21)20-11-14-24(15-12-20)13-10-18-6-3-2-4-7-18/h2-9,16,20H,10-15,17H2,1H3",GLYKZHGNYYYJLH-UHFFFAOYSA-N,C22H27FN2O2,370.2057,-,-,Compound_8366,Spectra_8366
8367,NULL,CAS_RN: NULL,"2,7-Dimethyl-2-(4-methyl-3-penten-1-yl)-2H-chromen-5-ol",CC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O,"InChI=1S/C17H22O2/c1-12(2)6-5-8-17(4)9-7-14-15(18)10-13(3)11-16(14)19-17/h6-7,9-11,18H,5,8H2,1-4H3",VZJBWZFFBJMJSD-UHFFFAOYSA-N,C17H22O2,258.1620,-,-,Compound_8367,Spectra_8367
8368,56287-74-2,CAS_RN: 56287-74-2,Afloqualone,CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)N)CF,"InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3",VDOSWXIDETXFET-UHFFFAOYSA-N,C16H14FN3O,283.1121,DTXSID5022562,DTXSID5022562,Compound_8368,Spectra_8368
8369,36518-02-2,CAS_RN: 36518-02-2,Diproqualone,CC1=NC2=CC=CC=C2C(=O)N1CC(CO)O,"InChI=1S/C12H14N2O3/c1-8-13-11-5-3-2-4-10(11)12(17)14(8)6-9(16)7-15/h2-5,9,15-16H,6-7H2,1H3",NTGLQWGMESPVBV-UHFFFAOYSA-N,C12H14N2O3,234.1004,-,-,Compound_8369,Spectra_8369
8370,NULL,CAS_RN: NULL,"Propanamide, N-Phenyl-N-[1-(2-(4-methylphenyl)ethyl)-4-piperidinyl]-",CCC(=O)N(C1CCN(CC1)CCC2=CC=C(C=C2)C)C3=CC=CC=C3,"InChI=1S/C23H30N2O/c1-3-23(26)25(21-7-5-4-6-8-21)22-14-17-24(18-15-22)16-13-20-11-9-19(2)10-12-20/h4-12,22H,3,13-18H2,1-2H3",AGSRCZOBGTWFFY-UHFFFAOYSA-N,C23H30N2O,350.2358,-,-,Compound_8370,Spectra_8370
8371,132875-68-4,CAS_RN: 132875-68-4,"1-Piperidinepropanoic acid, 4-(methoxycarbonyl)-4-((1-oxopropyl)phenylamino)-",CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)O)C(=O)OC,"InChI=1S/C19H26N2O5/c1-3-16(22)21(15-7-5-4-6-8-15)19(18(25)26-2)10-13-20(14-11-19)12-9-17(23)24/h4-8H,3,9-14H2,1-2H3,(H,23,24)",GFJKFSFFMHOISI-UHFFFAOYSA-N,C19H26N2O5,362.1842,DTXSID60157827,DTXSID60157827,Compound_8371,Spectra_8371
8372,543-82-8,CAS_RN: 543-82-8,Octodrine,CC(C)CCCC(C)N,"InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3",QNIVIMYXGGFTAK-UHFFFAOYSA-N,C8H19N,129.1517,DTXSID8046535,DTXSID8046535,Compound_8372,Spectra_8372
8373,108-09-8,CAS_RN: 108-09-8,"1,3-Dimethylbutylamine",CC(C)CC(C)N,"InChI=1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3",UNBMPKNTYKDYCG-UHFFFAOYSA-N,C6H15N,101.1204,DTXSID4025113,DTXSID4025113,Compound_8373,Spectra_8373
8374,2845-62-7,CAS_RN: 2845-62-7,"1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-",C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)",VIONGDJUYAYOPU-UHFFFAOYSA-N,C8H5F13O3S,427.9752,DTXSID6067331,DTXSID6067331,Compound_8374,Spectra_8374
8375,39108-34-4,CAS_RN: 39108-34-4,"3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanesulphonic acid",C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30)",ALVYVCQIFHTIRD-UHFFFAOYSA-N,C10H5F17O3S,527.9688,DTXSID00192353,DTXSID00192353,Compound_8375,Spectra_8375
8376,96744-75-1,CAS_RN: 96744-75-1,U-69593,CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC=CC=C4,"InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1",PGZRDDYTKFZSFR-ONTIZHBOSA-N,C22H32N2O2,356.2464,DTXSID3046326,DTXSID3046326,Compound_8376,Spectra_8376
8377,NULL,CAS_RN: NULL,2-(Perfluorodecyl)ethane-1-sulfonic acid,C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C12H5F21O3S/c13-3(14,1-2-37(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H,34,35,36)",AJMAYLFJZQYRHN-UHFFFAOYSA-N,C12H5F21O3S,627.9624,DTXSID50892578,DTXSID50892578,Compound_8377,Spectra_8377
8378,NULL,CAS_RN: NULL,"2-[(8-Chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl)oxy]-1,1,2,2-tetrafluoroethanesulfonic acid",C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(C(C(C(OC(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C10HClF20O4S/c11-7(24,25)5(20,21)3(16,17)1(12,13)2(14,15)4(18,19)6(22,23)8(26,27)35-9(28,29)10(30,31)36(32,33)34/h(H,32,33,34)",SZVGIJOITCPDPM-UHFFFAOYSA-N,C10HClF20O4S,631.8965,DTXSID40892507,DTXSID40892507,Compound_8378,Spectra_8378
8379,64-11-9,CAS_RN: 64-11-9,4-Methylamphetamine,CC1=CC=C(C=C1)CC(C)N,"InChI=1S/C10H15N/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3",ZDHZDWSHLNBTEB-UHFFFAOYSA-N,C10H15N,149.1204,DTXSID50945351,DTXSID50945351,Compound_8379,Spectra_8379
8380,NULL,CAS_RN: NULL,AFDRCEOKCOUICI-UHFFFAOYSA-N,C(C(C(=O)O)(F)F)(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F,"InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)",AFDRCEOKCOUICI-UHFFFAOYSA-N,C7H2F12O4,377.9761,DTXSID40881350,DTXSID40881350,Compound_8380,Spectra_8380
8381,674-13-5,CAS_RN: 674-13-5,"Acetic acid, difluoro(trifluoromethoxy)-",C(=O)(C(OC(F)(F)F)(F)F)O,"InChI=1S/C3HF5O3/c4-2(5,1(9)10)11-3(6,7)8/h(H,9,10)",IHYMJUVQLSNPPP-UHFFFAOYSA-N,C3HF5O3,179.9846,DTXSID00408562,DTXSID00408562,Compound_8381,Spectra_8381
8382,79780-39-5,CAS_RN: 79780-39-5,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Pentacosafluorododecane-1-sulphonic acid",C(C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C12HF25O3S/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)41(38,39)40/h(H,38,39,40)",CFCRODHVHXGTPC-UHFFFAOYSA-N,C12HF25O3S,699.9247,DTXSID20873011,DTXSID20873011,Compound_8382,Spectra_8382
8383,2706-91-4,CAS_RN: 2706-91-4,"1-Pentanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-",C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F,"InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19)",ACEKLXZRZOWKRY-UHFFFAOYSA-N,C5HF11O3S,349.9471,DTXSID8062600,DTXSID8062600,Compound_8383,Spectra_8383
8384,NULL,CAS_RN: NULL,"2-[(6-Chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)oxy]-1,1,2,2-tetrafluoroethanesulfonic acid",C(C(C(C(F)(F)Cl)(F)F)(F)F)(C(C(OC(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C8HClF16O4S/c9-5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)29-7(22,23)8(24,25)30(26,27)28/h(H,26,27,28)",GGOUUEMCWBTDMT-UHFFFAOYSA-N,C8HClF16O4S,531.9029,DTXSID80892506,DTXSID80892506,Compound_8384,Spectra_8384
8385,26944-65-0,CAS_RN: 26944-65-0,"2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid",C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)O,"InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)",CSEBNABAWMZWIF-UHFFFAOYSA-N,C6HF11O3,329.9750,DTXSID70880215,DTXSID70880215,Compound_8385,Spectra_8385
8386,375-92-8,CAS_RN: 375-92-8,"1-Heptanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-",C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F,"InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25)",OYGQVDSRYXATEL-UHFFFAOYSA-N,C7HF15O3S,449.9407,DTXSID8059920,DTXSID8059920,Compound_8386,Spectra_8386
8387,6935-19-9,CAS_RN: 6935-19-9,"1-Nonanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluoro-",C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C9HF19O3S/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)32(29,30)31/h(H,29,30,31)",MNEXVZFQQPKDHC-UHFFFAOYSA-N,C9HF19O3S,549.9343,DTXSID8071356,DTXSID8071356,Compound_8387,Spectra_8387
8388,NULL,CAS_RN: NULL,2-Fluoro acrylfentanyl,FC1=CC=CC=C1N(C(C=C)=O)C2CCN(CCC3=CC=CC=C3)CC2,"InChI=1S/C22H25FN2O/c1-2-22(26)25(21-11-7-6-10-20(21)23)19-13-16-24(17-14-19)15-12-18-8-4-3-5-9-18/h2-11,19H,1,12-17H2",ROBNYLIAYXEIFM-UHFFFAOYSA-N,C22H25FN2O,352.1951,-,-,Compound_8388,Spectra_8388
8389,63854-31-9,CAS_RN: 63854-31-9,1-(2-Trifluoromethylphenyl)piperazine,C1CN(CCN1)C2=CC=CC=C2C(F)(F)F,"InChI=1S/C11H13F3N2/c12-11(13,14)9-3-1-2-4-10(9)16-7-5-15-6-8-16/h1-4,15H,5-8H2",VZUBMIDXJRGARE-UHFFFAOYSA-N,C11H13F3N2,230.1031,DTXSID40980493,DTXSID40980493,Compound_8389,Spectra_8389
8390,84485-00-7,CAS_RN: 84485-00-7,Sibutramine,CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C,"InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3",UNAANXDKBXWMLN-UHFFFAOYSA-N,C17H26ClN,279.1754,DTXSID1023578,DTXSID1023578,Compound_8390,Spectra_8390
8391,31645-60-0,CAS_RN: 31645-60-0,1-(4-Trifluoromethylphenyl)piperazine,C1CN(CCN1)C2=CC=C(C=C2)C(F)(F)F,"InChI=1S/C11H13F3N2/c12-11(13,14)9-1-3-10(4-2-9)16-7-5-15-6-8-16/h1-4,15H,5-8H2",IBQMAPSJLHRQPE-UHFFFAOYSA-N,C11H13F3N2,230.1031,DTXSID80184534,DTXSID80184534,Compound_8391,Spectra_8391
8392,NULL,CAS_RN: NULL,Nfepp,CCC(=O)N(C1CCN(CC1F)CCC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C22H27FN2O/c1-2-22(26)25(19-11-7-4-8-12-19)21-14-16-24(17-20(21)23)15-13-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3",DMCQJJAWMFBPOX-UHFFFAOYSA-N,C22H27FN2O,354.2107,-,-,Compound_8392,Spectra_8392
8393,3796-24-5,CAS_RN: 3796-24-5,1-(3-fluorophenyl)piperazine,C1CN(CCN1)C2=CC(=CC=C2)F,"InChI=1S/C10H13FN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2",KIFCSMQTGWVMOD-UHFFFAOYSA-N,C10H13FN2,180.1063,DTXSID40191426,DTXSID40191426,Compound_8393,Spectra_8393
8394,101-52-0,CAS_RN: 101-52-0,1-(2-fluorophenyl)piperazine,C1CN(CCN1)C2=CC=CC=C2F,"InChI=1S/C10H13FN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2",IVTZRJKKXSKXKO-UHFFFAOYSA-N,C10H13FN2,180.1063,DTXSID30143732,DTXSID30143732,Compound_8394,Spectra_8394
8395,41661-47-6,CAS_RN: 41661-47-6,4-Piperidone,C1CNCCC1=O,"InChI=1S/C5H9NO/c7-5-1-3-6-4-2-5/h6H,1-4H2",VRJHQPZVIGNGMX-UHFFFAOYSA-N,C5H9NO,99.0684,DTXSID50194488,DTXSID50194488,Compound_8395,Spectra_8395
8396,3612-20-2,CAS_RN: 3612-20-2,1-Benzyl-4-piperidone,C1CN(CCC1=O)CC2=CC=CC=C2,"InChI=1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2",SJZKULRDWHPHGG-UHFFFAOYSA-N,C12H15NO,189.1154,DTXSID30189695,DTXSID30189695,Compound_8396,Spectra_8396
8397,57130-04-8,CAS_RN: 57130-04-8,Cannabichromevarin,CCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O,"InChI=1S/C19H26O2/c1-5-7-15-12-17(20)16-9-11-19(4,21-18(16)13-15)10-6-8-14(2)3/h8-9,11-13,20H,5-7,10H2,1-4H3",AAXZFUQLLRMVOG-UHFFFAOYSA-N,C19H26O2,286.1933,DTXSID20961664,DTXSID20961664,Compound_8397,Spectra_8397
8398,20410-98-4,CAS_RN: 20410-98-4,6alpha-Naltrexol,C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@H]1O)OC5=C(C=C4)O)O,"InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15+,18-,19-,20+/m0/s1",JLVNEHKORQFVQJ-SBCNTATESA-N,C20H25NO4,343.1784,-,-,Compound_8398,Spectra_8398
8399,NULL,CAS_RN: NULL,1-(2-chlorophenyl)-2-(methylamino)propan-1-one,CC(C(=O)C1=CC=CC=C1Cl)NC,"InChI=1S/C10H12ClNO/c1-7(12-2)10(13)8-5-3-4-6-9(8)11/h3-7,12H,1-2H3",UHVGPEBZWPKWNT-UHFFFAOYSA-N,C10H12ClNO,197.0607,-,-,Compound_8399,Spectra_8399
8400,NULL,CAS_RN: NULL,Methyl N-{[1-(cyclohexylmethyl)-1H-indol-3-yl]carbonyl}-L-norvalinate,O=C(N[C@@H](CCC)C(OC)=O)C1=CN(CC2CCCCC2)C3=CC=CC=C31,"InChI=1S/C22H30N2O3/c1-3-9-19(22(26)27-2)23-21(25)18-15-24(14-16-10-5-4-6-11-16)20-13-8-7-12-17(18)20/h7-8,12-13,15-16,19H,3-6,9-11,14H2,1-2H3,(H,23,25)/t19-/m0/s1",FZTZPXJKGACFKJ-IBGZPJMESA-N,C22H30N2O3,370.2256,-,-,Compound_8400,Spectra_8400
8401,NULL,CAS_RN: NULL,MN-18 N-(5-hydroxypentyl) metabolite,O=C(C1=NN(CCCCCO)C2=C1C=CC=C2)NC3=CC=CC4=CC=CC=C43,"InChI=1S/C23H23N3O2/c27-16-7-1-6-15-26-21-14-5-4-12-19(21)22(25-26)23(28)24-20-13-8-10-17-9-2-3-11-18(17)20/h2-5,8-14,27H,1,6-7,15-16H2,(H,24,28)",WKUSKPBWWGSRLA-UHFFFAOYSA-N,C23H23N3O2,373.1790,-,-,Compound_8401,Spectra_8401
8402,NULL,CAS_RN: NULL,JWH 412 N-(5-hydroxypentyl) metabolite,FC1=CC=C(C(C2=CN(CCCCCCO)C3=C2C=CC=C3)=O)C4=CC=CC=C41,"InChI=1S/C25H24FNO2/c26-23-14-13-21(18-9-3-4-10-19(18)23)25(29)22-17-27(15-7-1-2-8-16-28)24-12-6-5-11-20(22)24/h3-6,9-14,17,28H,1-2,7-8,15-16H2",KHZVFJZSPYZPEM-UHFFFAOYSA-N,C25H24FNO2,389.1791,-,-,Compound_8402,Spectra_8402
8403,NULL,CAS_RN: NULL,5-Fluoro AMB metabolite 6,OC(CCCCN1N=C(C(N[C@@H](C(C)C)C(O)=O)=O)C2=CC=CC=C21)=O,"InChI=1S/C18H23N3O5/c1-11(2)15(18(25)26)19-17(24)16-12-7-3-4-8-13(12)21(20-16)10-6-5-9-14(22)23/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3,(H,19,24)(H,22,23)(H,25,26)/t15-/m0/s1",UFVRQJYBUYNNSH-HNNXBMFYSA-N,C18H23N3O5,361.1638,-,-,Compound_8403,Spectra_8403
8404,1093-58-9,CAS_RN: 1093-58-9,Clostebol,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@]34C)Cl,"InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1",KCZCIYZKSLLNNH-FBPKJDBXSA-N,C19H27ClO2,322.1700,DTXSID5046192,DTXSID5046192,Compound_8404,Spectra_8404
8405,NULL,CAS_RN: NULL,N-{[1-(5-Hydroxypentyl)-1H-indazol-3-yl]carbonyl}-L-valine,OCCCCCN1N=C(C(N[C@@H](C(C)C)C(O)=O)=O)C2=CC=CC=C21,"InChI=1S/C18H25N3O4/c1-12(2)15(18(24)25)19-17(23)16-13-8-4-5-9-14(13)21(20-16)10-6-3-7-11-22/h4-5,8-9,12,15,22H,3,6-7,10-11H2,1-2H3,(H,19,23)(H,24,25)/t15-/m0/s1",CGHVCMLJMBGQAY-HNNXBMFYSA-N,C18H25N3O4,347.1845,-,-,Compound_8405,Spectra_8405
8406,NULL,CAS_RN: NULL,N-Phenyl-N-(4-piperidinyl)butanamide,CCCC(=O)N(C1CCNCC1)C2=CC=CC=C2,"InChI=1S/C15H22N2O/c1-2-6-15(18)17(13-7-4-3-5-8-13)14-9-11-16-12-10-14/h3-5,7-8,14,16H,2,6,9-12H2,1H3",GOXLPDTZAWMNTG-UHFFFAOYSA-N,C15H22N2O,246.1732,-,-,Compound_8406,Spectra_8406
8407,28578-16-7,CAS_RN: 28578-16-7,"ethyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate",CCOC(=O)C1(C(O1)C2=CC3=C(C=C2)OCO3)C,"InChI=1S/C13H14O5/c1-3-15-12(14)13(2)11(18-13)8-4-5-9-10(6-8)17-7-16-9/h4-6,11H,3,7H2,1-2H3",BRILFEZHPXQINW-UHFFFAOYSA-N,C13H14O5,250.0841,DTXSID60307820,DTXSID60307820,Compound_8407,Spectra_8407
8408,57-44-3,CAS_RN: 57-44-3,Barbital,CCC1(C(=O)NC(=O)NC1=O)CC,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",FTOAOBMCPZCFFF-UHFFFAOYSA-N,C8H12N2O3,184.0848,DTXSID5022643,DTXSID5022643,Compound_8408,Spectra_8408
8409,919797-17-4,CAS_RN: 919797-17-4,"2-({[2-(2,5-Dimethoxyphenyl)ethyl]amino}methyl)phenol",COC1=CC(=C(C=C1)OC)CCNCC2=CC=CC=C2O,"InChI=1S/C17H21NO3/c1-20-15-7-8-17(21-2)13(11-15)9-10-18-12-14-5-3-4-6-16(14)19/h3-8,11,18-19H,9-10,12H2,1-2H3",GWSDQXKNRDQTTQ-UHFFFAOYSA-N,C17H21NO3,287.1521,DTXSID10843506,DTXSID10843506,Compound_8409,Spectra_8409
8410,NULL,CAS_RN: NULL,N-(2-Methoxyphenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]butanamide,COC1=CC=CC=C1N(C2CCN(CCC3=CC=CC=C3)CC2)C(CCC)=O,"InChI=1S/C24H32N2O2/c1-3-9-24(27)26(22-12-7-8-13-23(22)28-2)21-15-18-25(19-16-21)17-14-20-10-5-4-6-11-20/h4-8,10-13,21H,3,9,14-19H2,1-2H3",RWKPKWZAKCWONI-UHFFFAOYSA-N,C24H32N2O2,380.2464,-,-,Compound_8410,Spectra_8410
8411,NULL,CAS_RN: NULL,[1-(Cyclohexylmethyl)-1H-indol-3-yl](4-methyl-1-naphthyl)methanone,CC1=CC=C(C(C2=CN(CC3CCCCC3)C4=C2C=CC=C4)=O)C5=C1C=CC=C5,"InChI=1S/C27H27NO/c1-19-15-16-24(22-12-6-5-11-21(19)22)27(29)25-18-28(17-20-9-3-2-4-10-20)26-14-8-7-13-23(25)26/h5-8,11-16,18,20H,2-4,9-10,17H2,1H3",LRHHYHXSAWSXNA-UHFFFAOYSA-N,C27H27NO,381.2093,-,-,Compound_8411,Spectra_8411
8412,NULL,CAS_RN: NULL,N-{[1-(5-Fluoropentyl)-1H-indol-3-yl]carbonyl}-3-methyl-L-valine,FCCCCCN1C=C(C(N[C@@H](C(C)(C)C)C(O)=O)=O)C2=CC=CC=C21,"InChI=1S/C20H27FN2O3/c1-20(2,3)17(19(25)26)22-18(24)15-13-23(12-8-4-7-11-21)16-10-6-5-9-14(15)16/h5-6,9-10,13,17H,4,7-8,11-12H2,1-3H3,(H,22,24)(H,25,26)/t17-/m1/s1",VZDMQSRBNZTURL-QGZVFWFLSA-N,C20H27FN2O3,362.2006,-,-,Compound_8412,Spectra_8412
8413,20410-95-1,CAS_RN: 20410-95-1,"(5alpha,6alpha)-4,5-Epoxy-17-(2-propenyl)morphinan-3,6,14-triol",OC1=C(O[C@@H]([C@@H](O)CC2)[C@@]34[C@]2(O)[C@H](N(CC=C)CC4)C5)C3=C5C=C1,"InChI=1S/C19H23NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,13-14,17,21-23H,1,5-10H2/t13-,14+,17-,18-,19+/m0/s1",HMWHERQFMBEHNG-AQQQZIQISA-N,C19H23NO4,329.1627,DTXSID20942579,DTXSID20942579,Compound_8413,Spectra_8413
8414,20410-95-1,CAS_RN: 20410-95-1,Naloxol,OC1=C(O[C@@H]([C@H](O)CC2)[C@@]34[C@]2(O)[C@H](N(CC=C)CC4)C5)C3=C5C=C1,"InChI=1S/C19H23NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,13-14,17,21-23H,1,5-10H2/t13-,14-,17+,18+,19-/m1/s1",HMWHERQFMBEHNG-CSJNCLCHSA-N,C19H23NO4,329.1627,-,-,Compound_8414,Spectra_8414
8415,321-28-8,CAS_RN: 321-28-8,Eucalyptol,CC1(C2CCC(O1)(CC2)C)C,"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3",WEEGYLXZBRQIMU-UHFFFAOYSA-N,C10H18O,154.1358,DTXSID4020616,DTXSID4020616,Compound_8415,Spectra_8415
8416,NULL,CAS_RN: NULL,"2-(1,3-Benzodioxol-5-yl)-N,N-dimethylethanamine",CN(C)CCC1=CC2=C(C=C1)OCO2,"InChI=1S/C11H15NO2/c1-12(2)6-5-9-3-4-10-11(7-9)14-8-13-10/h3-4,7H,5-6,8H2,1-2H3",GWQGGJKNIBZRAG-UHFFFAOYSA-N,C11H15NO2,193.1103,-,-,Compound_8416,Spectra_8416
8417,NULL,CAS_RN: NULL,"3-Methylthiofentanyl, cis-",CCC(=O)N([C@H]1CCN(C[C@H]1C)CCC2=CC=CS2)C3=CC=CC=C3,"InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/t17-,20+/m1/s1",SRARDYUHGVMEQI-XLIONFOSSA-N,C21H28N2OS,356.1922,-,-,Compound_8417,Spectra_8417
8418,NULL,CAS_RN: NULL,U-48800,ClC1=C(CC(N([C@H]2[C@H](N(C)C)CCCC2)C)=O)C=CC(Cl)=C1,"InChI=1S/C17H24Cl2N2O/c1-20(2)15-6-4-5-7-16(15)21(3)17(22)10-12-8-9-13(18)11-14(12)19/h8-9,11,15-16H,4-7,10H2,1-3H3/t15-,16-/m1/s1",FKUWIGXXBMULOI-HZPDHXFCSA-N,C17H24Cl2N2O,342.1266,-,-,Compound_8418,Spectra_8418
8419,NULL,CAS_RN: NULL,N-Phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]cyclobutanecarboxamide hydrochloride (1:1),c1ccc(cc1)CCN2CCC(CC2)N(c3ccccc3)C(=O)C4CCC4.Cl,"InChI=1S/C24H30N2O.ClH/c27-24(21-10-7-11-21)26(22-12-5-2-6-13-22)23-15-18-25(19-16-23)17-14-20-8-3-1-4-9-20;/h1-6,8-9,12-13,21,23H,7,10-11,14-19H2;1H",UMBMPZKCTUJNNA-UHFFFAOYSA-N,C24H31ClN2O,398.2125,-,-,Compound_8419,Spectra_8419
8420,NULL,CAS_RN: NULL,N-Phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]cyclohexanecarboxamide hydrochloride (1:1),c1ccc(cc1)CCN2CCC(CC2)N(c3ccccc3)C(=O)C4CCCCC4.Cl,"InChI=1S/C26H34N2O.ClH/c29-26(23-12-6-2-7-13-23)28(24-14-8-3-9-15-24)25-17-20-27(21-18-25)19-16-22-10-4-1-5-11-22;/h1,3-5,8-11,14-15,23,25H,2,6-7,12-13,16-21H2;1H",GZIDOIHHEKEMSO-UHFFFAOYSA-N,C26H35ClN2O,426.2438,-,-,Compound_8420,Spectra_8420
8421,NULL,CAS_RN: NULL,2-Methoxy-N-phenyl-N-(4-piperidinyl)acetamide,COCC(=O)N(C1CCNCC1)C2=CC=CC=C2,"InChI=1S/C14H20N2O2/c1-18-11-14(17)16(12-5-3-2-4-6-12)13-7-9-15-10-8-13/h2-6,13,15H,7-11H2,1H3",TVUFMTIYEHVXRU-UHFFFAOYSA-N,C14H20N2O2,248.1525,-,-,Compound_8421,Spectra_8421
8422,5785-58-0,CAS_RN: 5785-58-0,Methylclostebol,C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)Cl,"InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1",SOMOGWLYTLQJGT-XMUHMHRVSA-N,C20H29ClO2,336.1856,-,-,Compound_8422,Spectra_8422
8423,NULL,CAS_RN: NULL,"N,2-Dimethyl-N-(4-methylphenyl)propanamide",CC1=CC=C(C=C1)N(C)C(=O)C(C)C,"InChI=1S/C12H17NO/c1-9(2)12(14)13(4)11-7-5-10(3)6-8-11/h5-9H,1-4H3",GYXHTKZVPMDHQT-UHFFFAOYSA-N,C12H17NO,191.1310,-,-,Compound_8423,Spectra_8423
8424,61471-62-3,CAS_RN: 61471-62-3,"Phenethylamine, alpha,N-dimethyl-m-trifluoromethyl-",FC(F)(F)C1=CC=CC(CC(C)NC)=C1,"InChI=1S/C11H14F3N/c1-8(15-2)6-9-4-3-5-10(7-9)11(12,13)14/h3-5,7-8,15H,6H2,1-2H3",WAUORSZPKUHOSM-UHFFFAOYSA-N,C11H14F3N,217.1078,DTXSID90977035,DTXSID90977035,Compound_8424,Spectra_8424
8425,NULL,CAS_RN: NULL,Phenyl fentanyl,O=C(C1=CC=CC=C1)N(C2=CC=CC=C2)C(CC3)CCN3CCC4=CC=CC=C4,"InChI=1S/C26H28N2O/c29-26(23-12-6-2-7-13-23)28(24-14-8-3-9-15-24)25-17-20-27(21-18-25)19-16-22-10-4-1-5-11-22/h1-15,25H,16-21H2",BJPDWVPQDSVQKD-UHFFFAOYSA-N,C26H28N2O,384.2202,-,-,Compound_8425,Spectra_8425
8426,NULL,CAS_RN: NULL,1-(1-Butyl-7-methoxy-1H-indol-3-yl)-2-(1-naphthyl)ethanone,CCCCN1C=C(C2=C1C(=CC=C2)OC)C(=O)CC3=CC=CC4=CC=CC=C43,"InChI=1S/C25H25NO2/c1-3-4-15-26-17-22(21-13-8-14-24(28-2)25(21)26)23(27)16-19-11-7-10-18-9-5-6-12-20(18)19/h5-14,17H,3-4,15-16H2,1-2H3",AEKYOIGTEGFYSI-UHFFFAOYSA-N,C25H25NO2,371.1885,-,-,Compound_8426,Spectra_8426
8427,NULL,CAS_RN: NULL,1-(1-Methyl-1H-indol-3-yl)-2-(1-naphthyl)ethanone,CN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC4=CC=CC=C43,"InChI=1S/C21H17NO/c1-22-14-19(18-11-4-5-12-20(18)22)21(23)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-12,14H,13H2,1H3",DJRHIBBPWJWKGK-UHFFFAOYSA-N,C21H17NO,299.1310,-,-,Compound_8427,Spectra_8427
8428,NULL,CAS_RN: NULL,2-(1-Naphthyl)-1-(1-pentyl-1H-indol-3-yl)ethanone,CCCCCn1cc(c2c1cccc2)C(=O)Cc3cccc4c3cccc4,"InChI=1S/C25H25NO/c1-2-3-8-16-26-18-23(22-14-6-7-15-24(22)26)25(27)17-20-12-9-11-19-10-4-5-13-21(19)20/h4-7,9-15,18H,2-3,8,16-17H2,1H3",RGVUGPTXNKZHAK-UHFFFAOYSA-N,C25H25NO,355.1936,-,-,Compound_8428,Spectra_8428
8429,26198-21-0,CAS_RN: 26198-21-0,6-Trifluoromethylbenzotriazol-1-ol,C1=CC2=C(C=C1C(F)(F)F)N(N=N2)O,"InChI=1S/C7H4F3N3O/c8-7(9,10)4-1-2-5-6(3-4)13(14)12-11-5/h1-3,14H",DGIBHCWBCOAPDN-UHFFFAOYSA-N,C7H4F3N3O,203.0306,DTXSID50350825,DTXSID50350825,Compound_8429,Spectra_8429
8430,NULL,CAS_RN: NULL,"[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone",C1CN(CCN(C1)C(=O)C2=CC=CS2)CC(COC3=CC(=C(C=C3)Cl)Cl)O,"InChI=1S/C19H22Cl2N2O3S/c20-16-5-4-15(11-17(16)21)26-13-14(24)12-22-6-2-7-23(9-8-22)19(25)18-3-1-10-27-18/h1,3-5,10-11,14,24H,2,6-9,12-13H2",KZZPPLXEMPSROA-UHFFFAOYSA-N,C19H22Cl2N2O3S,428.0728,-,-,Compound_8430,Spectra_8430
8431,NULL,CAS_RN: NULL,Methyl 2-methyl-6-(thiophen-2-yl)nicotinate,CC1=C(C=CC(=N1)C2=CC=CS2)C(=O)OC,"InChI=1S/C12H11NO2S/c1-8-9(12(14)15-2)5-6-10(13-8)11-4-3-7-16-11/h3-7H,1-2H3",PXOOFKKNKVAIPU-UHFFFAOYSA-N,C12H11NO2S,233.0510,-,-,Compound_8431,Spectra_8431
8432,NULL,CAS_RN: NULL,2-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]ethylcarbamoyl]benzoic acid,C1=CC=C(C(=C1)C(=O)NCCNC2=NC=C(C=C2)C(F)(F)F)C(=O)O,"InChI=1S/C16H14F3N3O3/c17-16(18,19)10-5-6-13(22-9-10)20-7-8-21-14(23)11-3-1-2-4-12(11)15(24)25/h1-6,9H,7-8H2,(H,20,22)(H,21,23)(H,24,25)",JJADPGJGJWGZCW-UHFFFAOYSA-N,C16H14F3N3O3,353.0987,-,-,Compound_8432,Spectra_8432
8433,NULL,CAS_RN: NULL,2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid,C1CN(CCC1NC(=O)C2=CC=CC=C2C(=O)O)C3=NC=CC(=N3)C(F)(F)F,"InChI=1S/C18H17F3N4O3/c19-18(20,21)14-5-8-22-17(24-14)25-9-6-11(7-10-25)23-15(26)12-3-1-2-4-13(12)16(27)28/h1-5,8,11H,6-7,9-10H2,(H,23,26)(H,27,28)",YRARFYQVPMELPW-UHFFFAOYSA-N,C18H17F3N4O3,394.1253,-,-,Compound_8433,Spectra_8433
8434,NULL,CAS_RN: NULL,1-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea,C1CN(CCC1NC(=O)NC2=CC=C(C=C2)C(F)(F)F)C3=C(C=C(C=N3)C(F)(F)F)Cl,"InChI=1S/C19H17ClF6N4O/c20-15-9-12(19(24,25)26)10-27-16(15)30-7-5-14(6-8-30)29-17(31)28-13-3-1-11(2-4-13)18(21,22)23/h1-4,9-10,14H,5-8H2,(H2,28,29,31)",JKUNGLRPTSAJKB-UHFFFAOYSA-N,C19H17ClF6N4O,466.0995,-,-,Compound_8434,Spectra_8434
8435,NULL,CAS_RN: NULL,"[4-(5-Phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl](2-thienyl)methanone",C1CN(CCN(C1)C(=O)C2=CC=CS2)C3=C4C(=CSC4=NC=N3)C5=CC=CC=C5,"InChI=1S/C22H20N4OS2/c27-22(18-8-4-13-28-18)26-10-5-9-25(11-12-26)20-19-17(16-6-2-1-3-7-16)14-29-21(19)24-15-23-20/h1-4,6-8,13-15H,5,9-12H2",UYBXSKMNTSZFBK-UHFFFAOYSA-N,C22H20N4OS2,420.1079,-,-,Compound_8435,Spectra_8435
8436,NULL,CAS_RN: NULL,N'-Hydroxy-4-pentylbenzenecarboximidamide,CCCCCC1=CC=C(C=C1)/C(=N\O)/N,"InChI=1S/C12H18N2O/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14-15/h6-9,15H,2-5H2,1H3,(H2,13,14)",PZSFSFDZODAZMT-UHFFFAOYSA-N,C12H18N2O,206.1419,-,-,Compound_8436,Spectra_8436
8437,NULL,CAS_RN: NULL,N-(Furan-2-ylmethyl)-5-nitrofuran-2-carboxamide,C1=COC(=C1)CNC(=O)C2=CC=C(O2)[N+](=O)[O-],"InChI=1S/C10H8N2O5/c13-10(11-6-7-2-1-5-16-7)8-3-4-9(17-8)12(14)15/h1-5H,6H2,(H,11,13)",ZGMGSSRLZJYOKH-UHFFFAOYSA-N,C10H8N2O5,236.0433,DTXSID30963331,DTXSID30963331,Compound_8437,Spectra_8437
8438,15212-60-9,CAS_RN: 15212-60-9,5-Nitro-N-[3-(trifluoromethyl)phenyl]furan-2-carboxamide,C1=CC(=CC(=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-])C(F)(F)F,"InChI=1S/C12H7F3N2O4/c13-12(14,15)7-2-1-3-8(6-7)16-11(18)9-4-5-10(21-9)17(19)20/h1-6H,(H,16,18)",XRYAGGCLDGQPOK-UHFFFAOYSA-N,C12H7F3N2O4,300.0358,-,-,Compound_8438,Spectra_8438
8439,NULL,CAS_RN: NULL,Methyl N'-(4-heptylbenzoyl)-N-(6-methyl-2-pyridinyl)carbamimidothioate,CCCCCCCC1=CC=C(C=C1)C(=O)N=C(NC2=CC=CC(=N2)C)SC,"InChI=1S/C22H29N3OS/c1-4-5-6-7-8-11-18-13-15-19(16-14-18)21(26)25-22(27-3)24-20-12-9-10-17(2)23-20/h9-10,12-16H,4-8,11H2,1-3H3,(H,23,24,25,26)",XPVNISRBIMZKMK-UHFFFAOYSA-N,C22H29N3OS,383.2031,-,-,Compound_8439,Spectra_8439
8440,62524-21-4,CAS_RN: 62524-21-4,3-chloro-1-benzothiophene-2-carbohydrazide,C1=CC=C2C(=C1)C(=C(S2)C(=O)NN)Cl,"InChI=1S/C9H7ClN2OS/c10-7-5-3-1-2-4-6(5)14-8(7)9(13)12-11/h1-4H,11H2,(H,12,13)",HSEDHPBSCKIDQU-UHFFFAOYSA-N,C9H7ClN2OS,225.9968,DTXSID80345764,DTXSID80345764,Compound_8440,Spectra_8440
8441,NULL,CAS_RN: NULL,2-Cyclopentyl-N-(5-methyl-2-pyrrol-1-ylphenyl)-2-phenylacetamide,CC1=CC(=C(C=C1)N2C=CC=C2)NC(=O)C(C3CCCC3)C4=CC=CC=C4,"InChI=1S/C24H26N2O/c1-18-13-14-22(26-15-7-8-16-26)21(17-18)25-24(27)23(20-11-5-6-12-20)19-9-3-2-4-10-19/h2-4,7-10,13-17,20,23H,5-6,11-12H2,1H3,(H,25,27)",IIOCHIFSTNKADR-UHFFFAOYSA-N,C24H26N2O,358.2045,-,-,Compound_8441,Spectra_8441
8442,NULL,CAS_RN: NULL,"S-[2-[3,5-Bis(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzenecarbothioate",C1=CC(=C(C(=C1)Cl)C(=O)SCC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)Cl,"InChI=1S/C17H9Cl2F6NO2S/c18-11-2-1-3-12(19)14(11)15(28)29-7-13(27)26-10-5-8(16(20,21)22)4-9(6-10)17(23,24)25/h1-6H,7H2,(H,26,27)",ABIQOLBGCPNVJX-UHFFFAOYSA-N,C17H9Cl2F6NO2S,474.9635,-,-,Compound_8442,Spectra_8442
8443,868-63-3,CAS_RN: 868-63-3,"N,N'-(1,2-Dihydroxyethylene)bisacrylamide",C=CC(=O)NC(C(NC(=O)C=C)O)O,"InChI=1S/C8H12N2O4/c1-3-5(11)9-7(13)8(14)10-6(12)4-2/h3-4,7-8,13-14H,1-2H2,(H,9,11)(H,10,12)",ZMLXKXHICXTSDM-UHFFFAOYSA-N,C8H12N2O4,200.0797,DTXSID00862448,DTXSID00862448,Compound_8443,Spectra_8443
8444,NULL,CAS_RN: NULL,"1-(4-fluorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]thiourea",COC1=CC(=CC(=C1OC)OC)CCC(=O)NNC(=S)NC2=CC=C(C=C2)F,"InChI=1S/C19H22FN3O4S/c1-25-15-10-12(11-16(26-2)18(15)27-3)4-9-17(24)22-23-19(28)21-14-7-5-13(20)6-8-14/h5-8,10-11H,4,9H2,1-3H3,(H,22,24)(H2,21,23,28)",OBTHFAHBFZEWSW-UHFFFAOYSA-N,C19H22FN3O4S,407.1315,-,-,Compound_8444,Spectra_8444
8445,2029-49-4,CAS_RN: 2029-49-4,"3-Hydroxy-2,6-bis(hydroxymethyl)-4-pyrone",C1=C(OC(=C(C1=O)O)CO)CO,"InChI=1S/C7H8O5/c8-2-4-1-5(10)7(11)6(3-9)12-4/h1,8-9,11H,2-3H2",YZUXYQQFVNGYCA-UHFFFAOYSA-N,C7H8O5,172.0372,DTXSID90372682,DTXSID90372682,Compound_8445,Spectra_8445
8446,NULL,CAS_RN: NULL,"N'-(3,5-Dibromo-6-methyl-2-pyridinyl)-N,N-dimethylimidoformamide",CC1=NC(=C(C=C1Br)Br)/N=C/N(C)C,"InChI=1S/C9H11Br2N3/c1-6-7(10)4-8(11)9(13-6)12-5-14(2)3/h4-5H,1-3H3/b12-5+",FGDDNUKCIGNIBS-LFYBBSHMSA-N,C9H11Br2N3,318.9320,-,-,Compound_8446,Spectra_8446
8447,NULL,CAS_RN: NULL,"3-(4-Chloro-3-methylphenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine",CC1=C(C=CC(=C1)C2=CSC3=NCCCN23)Cl,"InChI=1S/C13H13ClN2S/c1-9-7-10(3-4-11(9)14)12-8-17-13-15-5-2-6-16(12)13/h3-4,7-8H,2,5-6H2,1H3",LNUBLOAILAWYIJ-UHFFFAOYSA-N,C13H13ClN2S,264.0488,-,-,Compound_8447,Spectra_8447
8448,NULL,CAS_RN: NULL,1-Benzyl-1-(2-cyanoethyl)-3-[3-(trifluoromethyl)phenyl]thiourea,C1=CC=C(C=C1)CN(CCC#N)C(=S)NC2=CC=CC(=C2)C(F)(F)F,"InChI=1S/C18H16F3N3S/c19-18(20,21)15-8-4-9-16(12-15)23-17(25)24(11-5-10-22)13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,11,13H2,(H,23,25)",QDCBYHZIBHYRTC-UHFFFAOYSA-N,C18H16F3N3S,363.1017,-,-,Compound_8448,Spectra_8448
8449,NULL,CAS_RN: NULL,N'-(2-Amino-5-chlorobenzoyl)-2-phenoxypyridine-3-carbohydrazide,C1=CC=C(C=C1)OC2=C(C=CC=N2)C(=O)NNC(=O)C3=C(C=CC(=C3)Cl)N,"InChI=1S/C19H15ClN4O3/c20-12-8-9-16(21)15(11-12)18(26)24-23-17(25)14-7-4-10-22-19(14)27-13-5-2-1-3-6-13/h1-11H,21H2,(H,23,25)(H,24,26)",OLXFWUCNPUUUJJ-UHFFFAOYSA-N,C19H15ClN4O3,382.0833,-,-,Compound_8449,Spectra_8449
8450,NULL,CAS_RN: NULL,"4-(1-adamantyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole",C1C2CC3CC1CC(C2)(C3)C4=CSC(=N4)C5=CC=C(C=C5)OC(F)(F)F,"InChI=1S/C20H20F3NOS/c21-20(22,23)25-16-3-1-15(2-4-16)18-24-17(11-26-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,11-14H,5-10H2",GGDBQJNQCSCENH-UHFFFAOYSA-N,C20H20F3NOS,379.1218,-,-,Compound_8450,Spectra_8450
8451,883035-24-3,CAS_RN: 883035-24-3,"2-Acetamido-3-(3,5-difluorophenyl)acrylic acid",CC(=O)N/C(=C/C1=CC(=CC(=C1)F)F)/C(=O)O,"InChI=1S/C11H9F2NO3/c1-6(15)14-10(11(16)17)4-7-2-8(12)5-9(13)3-7/h2-5H,1H3,(H,14,15)(H,16,17)/b10-4+",DHOMOKKAUSLKGQ-ONNFQVAWSA-N,C11H9F2NO3,241.0550,-,-,Compound_8451,Spectra_8451
8452,NULL,CAS_RN: NULL,"2,6-Difluoro-N-(2-pyridin-4-ylethylcarbamoyl)benzamide",C1=CC(=C(C(=C1)F)C(=O)NC(=O)NCCC2=CC=NC=C2)F,"InChI=1S/C15H13F2N3O2/c16-11-2-1-3-12(17)13(11)14(21)20-15(22)19-9-6-10-4-7-18-8-5-10/h1-5,7-8H,6,9H2,(H2,19,20,21,22)",KAWDLRBAARJODH-UHFFFAOYSA-N,C15H13F2N3O2,305.0976,-,-,Compound_8452,Spectra_8452
8453,99803-85-7,CAS_RN: 99803-85-7,6-Chloro-5-Fluorobenzotriazole,C1=C(C(=CC2=NNN=C21)Cl)F,"InChI=1S/C6H3ClFN3/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,(H,9,10,11)",BGHCUTSZEKZIEP-UHFFFAOYSA-N,C6H3ClFN3,171.0000,DTXSID60423352,DTXSID60423352,Compound_8453,Spectra_8453
8454,NULL,CAS_RN: NULL,N-[2-[4-(6-Acetamido-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]acetamide,CC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)NC(=O)C,"InChI=1S/C24H20N6O2/c1-13(31)25-17-7-9-19-21(11-17)29-23(27-19)15-3-5-16(6-4-15)24-28-20-10-8-18(26-14(2)32)12-22(20)30-24/h3-12H,1-2H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)",UDCVWKKKHBTWIJ-UHFFFAOYSA-N,C24H20N6O2,424.1648,-,-,Compound_8454,Spectra_8454
8455,NULL,CAS_RN: NULL,[(Z)-[3-(4-Chlorophenyl)sulfanyl-5-(trifluoromethyl)pyridin-2-yl]methylideneamino]thiourea,C1=CC(=CC=C1SC2=C(N=CC(=C2)C(F)(F)F)/C=N\NC(=S)N)Cl,"InChI=1S/C14H10ClF3N4S2/c15-9-1-3-10(4-2-9)24-12-5-8(14(16,17)18)6-20-11(12)7-21-22-13(19)23/h1-7H,(H3,19,22,23)/b21-7-",SFILBKXSGXEHLQ-YXSASFKJSA-N,C14H10ClF3N4S2,389.9988,-,-,Compound_8455,Spectra_8455
8456,175277-58-4,CAS_RN: 175277-58-4,6-(4-chlorophenoxy)pyridine-3-carbothioamide,C1=CC(=CC=C1OC2=NC=C(C=C2)C(=S)N)Cl,"InChI=1S/C12H9ClN2OS/c13-9-2-4-10(5-3-9)16-11-6-1-8(7-15-11)12(14)17/h1-7H,(H2,14,17)",CGDMQQUHBPAYBT-UHFFFAOYSA-N,C12H9ClN2OS,264.0124,DTXSID70372600,DTXSID70372600,Compound_8456,Spectra_8456
8457,NULL,CAS_RN: NULL,"methyl 5-[({[(4-chloroanilino)carbonyl]oxy}imino)methyl]-1-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylate",COC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)F)F)/C=N/OC(=O)NC3=CC=C(C=C3)Cl,"InChI=1S/C19H13ClF2N4O4/c1-29-18(27)14-9-23-26(16-7-4-12(21)8-15(16)22)17(14)10-24-30-19(28)25-13-5-2-11(20)3-6-13/h2-10H,1H3,(H,25,28)/b24-10+",LZZYJYYLAUSNQG-YSURURNPSA-N,C19H13ClF2N4O4,434.0593,-,-,Compound_8457,Spectra_8457
8458,NULL,CAS_RN: NULL,"(E)-3-(4-Methoxyphenyl)-2-(5-methyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile",CC1=CC(=NO1)C(=O)/C(=C/C2=CC=C(C=C2)OC)/C#N,"InChI=1S/C15H12N2O3/c1-10-7-14(17-20-10)15(18)12(9-16)8-11-3-5-13(19-2)6-4-11/h3-8H,1-2H3/b12-8+",FGXQJYXAHQUHFX-XYOKQWHBSA-N,C15H12N2O3,268.0848,-,-,Compound_8458,Spectra_8458
8459,NULL,CAS_RN: NULL,"1-(3-chlorophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]urea",C1=CC(=CC(=C1)Cl)NC(=O)NC2=NC(=NO2)C3=CC=C(C=C3)OC(F)(F)F,"InChI=1S/C16H10ClF3N4O3/c17-10-2-1-3-11(8-10)21-14(25)23-15-22-13(24-27-15)9-4-6-12(7-5-9)26-16(18,19)20/h1-8H,(H2,21,22,23,24,25)",PXMJEXQDNGWQEX-UHFFFAOYSA-N,C16H10ClF3N4O3,398.0394,-,-,Compound_8459,Spectra_8459
8460,NULL,CAS_RN: NULL,"[[amino-(5-nitrofuran-2-yl)methylidene]amino] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate",CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)O/N=C(\C3=CC=C(O3)[N+](=O)[O-])/N,"InChI=1S/C16H12N4O5S/c1-9-13(26-15(18-9)10-5-3-2-4-6-10)16(21)25-19-14(17)11-7-8-12(24-11)20(22)23/h2-8H,1H3,(H2,17,19)",OVTXLOWLWZSRDO-UHFFFAOYSA-N,C16H12N4O5S,372.0528,-,-,Compound_8460,Spectra_8460
8461,262296-64-0,CAS_RN: 262296-64-0,2-[(5-{[(4-Chlorophenyl)sulfanyl]methyl}-2H-tetrazol-2-yl)acetyl]-N-[2-(trifluoromethyl)phenyl]hydrazinecarbothioamide,C1=CC=C(C(=C1)C(F)(F)F)NC(=S)NNC(=O)CN2N=C(N=N2)CSC3=CC=C(C=C3)Cl,"InChI=1S/C18H15ClF3N7OS2/c19-11-5-7-12(8-6-11)32-10-15-24-28-29(27-15)9-16(30)25-26-17(31)23-14-4-2-1-3-13(14)18(20,21)22/h1-8H,9-10H2,(H,25,30)(H2,23,26,31)",NWFLHMJUXIPXSO-UHFFFAOYSA-N,C18H15ClF3N7OS2,501.0420,DTXSID30372500,DTXSID30372500,Compound_8461,Spectra_8461
8462,NULL,CAS_RN: NULL,"N-(2,4-Difluorophenyl)-2-(2-oxopropylsulfanyl)acetamide",CC(=O)CSCC(=O)NC1=C(C=C(C=C1)F)F,"InChI=1S/C11H11F2NO2S/c1-7(15)5-17-6-11(16)14-10-3-2-8(12)4-9(10)13/h2-4H,5-6H2,1H3,(H,14,16)",DMFYDXVXXXFYON-UHFFFAOYSA-N,C11H11F2NO2S,259.0479,-,-,Compound_8462,Spectra_8462
8463,NULL,CAS_RN: NULL,N~2~-{[1-(4-Fluorobenzyl)-1H-indazol-3-yl]carbonyl}-3-methyl-alpha-asparagine,CC(C(C(=O)N)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F)C(=O)O,"InChI=1S/C20H19FN4O4/c1-11(20(28)29)16(18(22)26)23-19(27)17-14-4-2-3-5-15(14)25(24-17)10-12-6-8-13(21)9-7-12/h2-9,11,16H,10H2,1H3,(H2,22,26)(H,23,27)(H,28,29)",NEZYQTIODXEXMK-UHFFFAOYSA-N,C20H19FN4O4,398.1390,-,-,Compound_8463,Spectra_8463
8464,NULL,CAS_RN: NULL,N-(1-Amino-1-oxo-2-pentanyl)-1-(4-fluorobenzyl)-1H-indazole-3-carboxamide,CCCC(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,"InChI=1S/C20H21FN4O2/c1-2-5-16(19(22)26)23-20(27)18-15-6-3-4-7-17(15)25(24-18)12-13-8-10-14(21)11-9-13/h3-4,6-11,16H,2,5,12H2,1H3,(H2,22,26)(H,23,27)",VDGIZMNHDDBEBU-UHFFFAOYSA-N,C20H21FN4O2,368.1649,-,-,Compound_8464,Spectra_8464
8465,NULL,CAS_RN: NULL,N-(1-Amino-2-methyl-1-oxo-2-butanyl)-1-(4-fluorobenzyl)-1H-indazole-3-carboxamide,CCC(C)(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,"InChI=1S/C20H21FN4O2/c1-3-20(2,19(22)27)23-18(26)17-15-6-4-5-7-16(15)25(24-17)12-13-8-10-14(21)11-9-13/h4-11H,3,12H2,1-2H3,(H2,22,27)(H,23,26)",SGXRGVNSKNQWSC-UHFFFAOYSA-N,C20H21FN4O2,368.1649,-,-,Compound_8465,Spectra_8465
8466,NULL,CAS_RN: NULL,1-(4-Hydroxypentyl)-1H-indole-3-carboxylic acid,CC(CCCN1C=C(C2=CC=CC=C21)C(=O)O)O,"InChI=1S/C14H17NO3/c1-10(16)5-4-8-15-9-12(14(17)18)11-6-2-3-7-13(11)15/h2-3,6-7,9-10,16H,4-5,8H2,1H3,(H,17,18)",JKTRSAHBYMWKAA-UHFFFAOYSA-N,C14H17NO3,247.1208,-,-,Compound_8466,Spectra_8466
8467,NULL,CAS_RN: NULL,N-(1-Amino-1-oxo-2-butanyl)-1-(4-fluorobenzyl)-N-methyl-1H-indazole-3-carboxamide,CCC(C(=O)N)N(C)C(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,"InChI=1S/C20H21FN4O2/c1-3-16(19(22)26)24(2)20(27)18-15-6-4-5-7-17(15)25(23-18)12-13-8-10-14(21)11-9-13/h4-11,16H,3,12H2,1-2H3,(H2,22,26)",WEURZBLJVAHFOS-UHFFFAOYSA-N,C20H21FN4O2,368.1649,-,-,Compound_8467,Spectra_8467
8468,NULL,CAS_RN: NULL,JWH-250 4-Hydroxypentyl metabolite,CC(CCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3OC)O,"InChI=1S/C22H25NO3/c1-16(24)8-7-13-23-15-19(18-10-4-5-11-20(18)23)21(25)14-17-9-3-6-12-22(17)26-2/h3-6,9-12,15-16,24H,7-8,13-14H2,1-2H3",GMXLLEJMDHWZNM-UHFFFAOYSA-N,C22H25NO3,351.1834,-,-,Compound_8468,Spectra_8468
8469,NULL,CAS_RN: NULL,JWH-019 6-Hydroxyhexyl metabolite solution,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCCCO,"InChI=1S/C25H25NO2/c27-17-8-2-1-7-16-26-18-23(21-13-5-6-15-24(21)26)25(28)22-14-9-11-19-10-3-4-12-20(19)22/h3-6,9-15,18,27H,1-2,7-8,16-17H2",LBVZVDUWOZUDJT-UHFFFAOYSA-N,C25H25NO2,371.1885,-,-,Compound_8469,Spectra_8469
8470,NULL,CAS_RN: NULL,[1-(3-Methylbutyl)-1H-indol-3-yl](1-naphthyl)methanone,CC(C)CCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43,"InChI=1S/C24H23NO/c1-17(2)14-15-25-16-22(20-11-5-6-13-23(20)25)24(26)21-12-7-9-18-8-3-4-10-19(18)21/h3-13,16-17H,14-15H2,1-2H3",BBNUROBSKAJPGN-UHFFFAOYSA-N,C24H23NO,341.1780,-,-,Compound_8470,Spectra_8470
8471,NULL,CAS_RN: NULL,[5-Hydroxy-1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl]-naphthalen-1-yl-methanone,C1COCCN1CCN2C=C(C3=C2C=CC(=C3)O)C(=O)C4=CC=CC5=CC=CC=C54,"InChI=1S/C25H24N2O3/c28-19-8-9-24-22(16-19)23(17-27(24)11-10-26-12-14-30-15-13-26)25(29)21-7-3-5-18-4-1-2-6-20(18)21/h1-9,16-17,28H,10-15H2",VTWRVIWPNCLGLT-UHFFFAOYSA-N,C25H24N2O3,400.1787,-,-,Compound_8471,Spectra_8471
8472,NULL,CAS_RN: NULL,5-{3-[(2-Methoxyphenyl)acetyl]-1H-indol-1-yl}pentanoic acid,COC1=CC=CC=C1CC(=O)C2=CN(C3=CC=CC=C32)CCCCC(=O)O,"InChI=1S/C22H23NO4/c1-27-21-11-5-2-8-16(21)14-20(24)18-15-23(13-7-6-12-22(25)26)19-10-4-3-9-17(18)19/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,25,26)",ZJUJIZZOEBFIKY-UHFFFAOYSA-N,C22H23NO4,365.1627,-,-,Compound_8472,Spectra_8472
8473,NULL,CAS_RN: NULL,UR-144 N(4-hydroxypentyl),CC(CCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C)O,"InChI=1S/C21H29NO2/c1-14(23)9-8-12-22-13-16(15-10-6-7-11-17(15)22)18(24)19-20(2,3)21(19,4)5/h6-7,10-11,13-14,19,23H,8-9,12H2,1-5H3",YHFHYHZNLCEAAP-UHFFFAOYSA-N,C21H29NO2,327.2198,-,-,Compound_8473,Spectra_8473
8474,NULL,CAS_RN: NULL,[1-(4-Fluoropentyl)-1H-indol-3-yl](1-naphthyl)methanone,CC(CCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)F,"InChI=1S/C24H22FNO/c1-17(25)8-7-15-26-16-22(20-12-4-5-14-23(20)26)24(27)21-13-6-10-18-9-2-3-11-19(18)21/h2-6,9-14,16-17H,7-8,15H2,1H3",NFOQHRRYZIBSNW-UHFFFAOYSA-N,C24H22FNO,359.1685,-,-,Compound_8474,Spectra_8474
8475,NULL,CAS_RN: NULL,AB-PINACA carboxylic acid metabolite,CCCCCN1N=C(C2=CC=CC=C21)C(N[C@H](C(C)C)C(O)=O)=O,"InChI=1S/C18H25N3O3/c1-4-5-8-11-21-14-10-7-6-9-13(14)16(20-21)17(22)19-15(12(2)3)18(23)24/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3,(H,19,22)(H,23,24)/t15-/m1/s1",HCGKRLHOLBHGBK-OAHLLOKOSA-N,C18H25N3O3,331.1896,-,-,Compound_8475,Spectra_8475
8476,NULL,CAS_RN: NULL,N-(1-Amino-3-methyl-1-oxo-2-butanyl)-1-(5-fluoro-4-hydroxypentyl)-1H-indazole-3-carboxamide,CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCC(CF)O,"InChI=1S/C18H25FN4O3/c1-11(2)15(17(20)25)21-18(26)16-13-7-3-4-8-14(13)23(22-16)9-5-6-12(24)10-19/h3-4,7-8,11-12,15,24H,5-6,9-10H2,1-2H3,(H2,20,25)(H,21,26)",IEYDKWLGOBQFKU-UHFFFAOYSA-N,C18H25FN4O3,364.1911,-,-,Compound_8476,Spectra_8476
8477,NULL,CAS_RN: NULL,JWH-250 5-Hydroxypentyl metabolite solution,COC1=CC=CC=C1CC(=O)C2=CN(C3=CC=CC=C32)CCCCCO,"InChI=1S/C22H25NO3/c1-26-22-12-6-3-9-17(22)15-21(25)19-16-23(13-7-2-8-14-24)20-11-5-4-10-18(19)20/h3-6,9-12,16,24H,2,7-8,13-15H2,1H3",BEAGHVHOGRTTHK-UHFFFAOYSA-N,C22H25NO3,351.1834,-,-,Compound_8477,Spectra_8477
8478,NULL,CAS_RN: NULL,N-(Adamantan-1-yl)-1-(5-hydroxypentyl)-1H-indazole-3-carboxamide,C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CCCCCO,"InChI=1S/C23H31N3O2/c27-9-5-1-4-8-26-20-7-3-2-6-19(20)21(25-26)22(28)24-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18,27H,1,4-5,8-15H2,(H,24,28)",JHUVNYPOUNCRTP-UHFFFAOYSA-N,C23H31N3O2,381.2416,-,-,Compound_8478,Spectra_8478
8479,NULL,CAS_RN: NULL,N-(1-adamantyl)-1-[(4S)-5-fluoro-4-hydroxypentyl]indazole-3-carboxamide,C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CCC[C@@H](CF)O,"InChI=1S/C23H30FN3O2/c24-14-18(28)4-3-7-27-20-6-2-1-5-19(20)21(26-27)22(29)25-23-11-15-8-16(12-23)10-17(9-15)13-23/h1-2,5-6,15-18,28H,3-4,7-14H2,(H,25,29)/t15?,16?,17?,18-,23?/m0/s1",BOGHQNVNYXAOJR-WMVQRKQLSA-N,C23H30FN3O2,399.2322,-,-,Compound_8479,Spectra_8479
8480,NULL,CAS_RN: NULL,N-(1-Amino-3-methyl-1-oxo-2-butanyl)-1-(2-fluoropentyl)-1H-indazole-3-carboxamide,CCCC(Cn1c2ccccc2c(n1)C(=O)NC(C(C)C)C(=O)N)F,"InChI=1S/C18H25FN4O2/c1-4-7-12(19)10-23-14-9-6-5-8-13(14)16(22-23)18(25)21-15(11(2)3)17(20)24/h5-6,8-9,11-12,15H,4,7,10H2,1-3H3,(H2,20,24)(H,21,25)",VKIBZLGSWZHFJD-UHFFFAOYSA-N,C18H25FN4O2,348.1962,-,-,Compound_8480,Spectra_8480
8481,NULL,CAS_RN: NULL,N-((2S)-1-Amino-3-methyl-1-oxobutan-2-yl)-1-((2-fluorophenyl)methyl)-1H-indazole-3-carboxamide,CC(C)[C@@H](C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=CC=C3F,"InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-14-8-4-6-10-16(14)25(24-18)11-13-7-3-5-9-15(13)21/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1",AJGUHANHCUPXSK-KRWDZBQOSA-N,C20H21FN4O2,368.1649,-,-,Compound_8481,Spectra_8481
8482,NULL,CAS_RN: NULL,N-[(2S)-1-Amino-3-methyl-1-oxo-2-butanyl]-1-(3-fluorobenzyl)-1H-indazole-3-carboxamide,CC(C)[C@@H](C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC(=CC=C3)F,"InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-8-3-4-9-16(15)25(24-18)11-13-6-5-7-14(21)10-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1",PDYYWSOYXNOKBK-KRWDZBQOSA-N,C20H21FN4O2,368.1649,-,-,Compound_8482,Spectra_8482
8483,NULL,CAS_RN: NULL,UR-144 N-5-HYDROXYPENTYL,CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCO)C,"InChI=1S/C21H29NO2/c1-20(2)19(21(20,3)4)18(24)16-14-22(12-8-5-9-13-23)17-11-7-6-10-15(16)17/h6-7,10-11,14,19,23H,5,8-9,12-13H2,1-4H3",AFWBYMXUEMOBRP-UHFFFAOYSA-N,C21H29NO2,327.2198,-,-,Compound_8483,Spectra_8483
8484,NULL,CAS_RN: NULL,5-[3-(1-Naphthoyl)-1H-indol-1-yl]pentyl beta-D-glucopyranosiduronic acid,C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O,"InChI=1S/C30H31NO8/c32-24(21-13-8-10-18-9-2-3-11-19(18)21)22-17-31(23-14-5-4-12-20(22)23)15-6-1-7-16-38-30-27(35)25(33)26(34)28(39-30)29(36)37/h2-5,8-14,17,25-28,30,33-35H,1,6-7,15-16H2,(H,36,37)/t25-,26-,27+,28-,30+/m0/s1",MRLKIVNZXCRDEV-NEOPOEGOSA-N,C30H31NO8,533.2050,-,-,Compound_8484,Spectra_8484
8485,NULL,CAS_RN: NULL,AB-CHMINACA metabolite M4 solution,C1CCC(CC1)CN2C3=CC=CC=C3C(=N2)C(=O)O,"InChI=1S/C15H18N2O2/c18-15(19)14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19)",DVXHKIOGZJHOPD-UHFFFAOYSA-N,C15H18N2O2,258.1368,-,-,Compound_8485,Spectra_8485
8486,NULL,CAS_RN: NULL,"N-[(3s,5s,7s)-Adamantan-1-yl]-1-(4-hydroxypentyl)-1H-indazole-3-carboxamide",CC(O)CCCn1nc(c2c1cccc2)C(=O)NC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5,"InChI=1S/C23H31N3O2/c1-15(27)5-4-8-26-20-7-3-2-6-19(20)21(25-26)22(28)24-23-12-16-9-17(13-23)11-18(10-16)14-23/h2-3,6-7,15-18,27H,4-5,8-14H2,1H3,(H,24,28)/t15?,16-,17+,18-,23?",RTBQZNKCFFBCBJ-REPNGDOXSA-N,C23H31N3O2,381.2416,-,-,Compound_8486,Spectra_8486
8487,NULL,CAS_RN: NULL,"[1-(2-Fluoropentyl)-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)methanone",CCCC(CN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C)F,"InChI=1S/C21H28FNO/c1-6-9-14(22)12-23-13-16(15-10-7-8-11-17(15)23)18(24)19-20(2,3)21(19,4)5/h7-8,10-11,13-14,19H,6,9,12H2,1-5H3",QWKOFFDPSCMXAL-UHFFFAOYSA-N,C21H28FNO,329.2155,-,-,Compound_8487,Spectra_8487
8488,NULL,CAS_RN: NULL,"[1-(2-Hydroxypentyl)-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)methanone",CCCC(Cn1cc(c2c1cccc2)C(=O)C3C(C3(C)C)(C)C)O,"InChI=1S/C21H29NO2/c1-6-9-14(23)12-22-13-16(15-10-7-8-11-17(15)22)18(24)19-20(2,3)21(19,4)5/h7-8,10-11,13-14,19,23H,6,9,12H2,1-5H3",ZEPXGQZTNGWWTF-UHFFFAOYSA-N,C21H29NO2,327.2198,-,-,Compound_8488,Spectra_8488
8489,NULL,CAS_RN: NULL,"5-{3-[(2,2,3,3-Tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl}pentyl (5xi)-beta-D-xylo-hexopyranosiduronic acid",CC1(C(C1(C)C)C(=O)c2cn(c3c2cccc3)CCCCCO[C@H]4[C@@H]([C@H]([C@@H](C(O4)C(=O)O)O)O)O)C,"InChI=1S/C27H37NO8/c1-26(2)23(27(26,3)4)18(29)16-14-28(17-11-7-6-10-15(16)17)12-8-5-9-13-35-25-21(32)19(30)20(31)22(36-25)24(33)34/h6-7,10-11,14,19-23,25,30-32H,5,8-9,12-13H2,1-4H3,(H,33,34)/t19-,20-,21+,22?,25+/m0/s1",CMXUADKSHAPHSQ-MYQCPFBQSA-N,C27H37NO8,503.2519,-,-,Compound_8489,Spectra_8489
8490,NULL,CAS_RN: NULL,1-(5-Hydroxypentyl)-1H-indole-3-carboxylic acid,C1=CC=C2C(=C1)C(=CN2CCCCCO)C(=O)O,"InChI=1S/C14H17NO3/c16-9-5-1-4-8-15-10-12(14(17)18)11-6-2-3-7-13(11)15/h2-3,6-7,10,16H,1,4-5,8-9H2,(H,17,18)",ZCWYUPUVKMTKDB-UHFFFAOYSA-N,C14H17NO3,247.1208,-,-,Compound_8490,Spectra_8490
8491,NULL,CAS_RN: NULL,"4-Methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one",CN1C(=O)NN=C1SC2=NC=C(S2)[N+](=O)[O-],"InChI=1S/C6H5N5O3S2/c1-10-4(12)8-9-5(10)16-6-7-2-3(15-6)11(13)14/h2H,1H3,(H,8,12)",PIUSODGZNYENTI-UHFFFAOYSA-N,C6H5N5O3S2,258.9834,-,-,Compound_8491,Spectra_8491
8492,NULL,CAS_RN: NULL,methyl (Z)-3-(methylamino)-2-[4-(trifluoromethyl)benzoyl]but-2-enoate,C/C(=C(\C(=O)C1=CC=C(C=C1)C(F)(F)F)/C(=O)OC)/NC,"InChI=1S/C14H14F3NO3/c1-8(18-2)11(13(20)21-3)12(19)9-4-6-10(7-5-9)14(15,16)17/h4-7,18H,1-3H3/b11-8-",RAFSTDVDSMGOOM-FLIBITNWSA-N,C14H14F3NO3,301.0926,-,-,Compound_8492,Spectra_8492
8493,NULL,CAS_RN: NULL,1-(4-Carboxybutyl)-1H-indole-3-carboxylic acid,C1=CC=C2C(=C1)C(=CN2CCCCC(=O)O)C(=O)O,"InChI=1S/C14H15NO4/c16-13(17)7-3-4-8-15-9-11(14(18)19)10-5-1-2-6-12(10)15/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)(H,18,19)",VCBRLAVKGLDFSD-UHFFFAOYSA-N,C14H15NO4,261.1001,-,-,Compound_8493,Spectra_8493
8494,NULL,CAS_RN: NULL,3-[1-(ethylamino)cyclohexyl]phenol,OC1=CC=CC(C2(NCC)CCCCC2)=C1,"InChI=1S/C14H21NO/c1-2-15-14(9-4-3-5-10-14)12-7-6-8-13(16)11-12/h6-8,11,15-16H,2-5,9-10H2,1H3",MIKNPNLBFHVMKK-UHFFFAOYSA-N,C14H21NO,219.1623,-,-,Compound_8494,Spectra_8494
8495,79787-43-2,CAS_RN: 79787-43-2,3-(1-piperidin-1-ylcyclohexyl)phenol,OC1=CC=CC(C2(N3CCCCC3)CCCCC2)=C1,"InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2",AMSXTZUCNOKUEN-UHFFFAOYSA-N,C17H25NO,259.1936,DTXSID20229918,DTXSID20229918,Compound_8495,Spectra_8495
8496,1116-54-7,CAS_RN: 1116-54-7,N-Nitrosodiethanolamine,C(CO)N(CCO)N=O,"InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2",YFCDLVPYFMHRQZ-UHFFFAOYSA-N,C4H10N2O3,134.0691,DTXSID7021027,DTXSID7021027,Compound_8496,Spectra_8496
8497,NULL,CAS_RN: NULL,"2-Methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid",C=C(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)O,"InChI=1S/C11H18O8/c1-5(10(16)17)2-3-18-11-9(15)8(14)7(13)6(4-12)19-11/h6-9,11-15H,1-4H2,(H,16,17)/t6-,7-,8+,9-,11-/m1/s1",QJALTHDWQWOLLT-ZBGLXGBJSA-N,C11H18O8,278.1002,-,-,Compound_8497,Spectra_8497
8498,NULL,CAS_RN: NULL,"(3beta,5xi,6alpha,9xi,12beta)-20-(beta-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl beta-D-glucopyranoside",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](CC3[C@]2(C[C@@H](C4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C,"InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26?,27-,28-,29+,30+,31-,32-,33+,34+,35?,36+,37-,39+,40+,41+,42-/m0/s1",YURJSTAIMNSZAE-ILDRPQKSSA-N,C42H72O14,800.4922,-,-,Compound_8498,Spectra_8498
8499,NULL,CAS_RN: NULL,"3a-[3,4-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid",CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(=O)C34CCC(C3C5CCC6C7(CCC(=O)C(C7CCC6(C5(CC4)C(=O)O)C)(C)C)C)C(=C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O,"InChI=1S/C48H74O19/c1-20(2)22-10-15-47(16-17-48(42(59)60)23(29(22)47)8-9-27-45(6)13-12-28(50)44(4,5)26(45)11-14-46(27,48)7)43(61)67-41-37(58)34(55)38(66-40-36(57)32(53)30(51)21(3)63-40)25(65-41)19-62-39-35(56)33(54)31(52)24(18-49)64-39/h21-27,29-41,49,51-58H,1,8-19H2,2-7H3,(H,59,60)",LSHAJDRFVTXNOB-UHFFFAOYSA-N,C48H74O19,954.4824,-,-,Compound_8499,Spectra_8499
8500,NULL,CAS_RN: NULL,"(1beta,3beta,5beta,9xi)-3-{[6-Deoxy-4-O-(beta-D-glucopyranosyl)-3-O-methyl-alpha-D-talopyranosyl]oxy}-1,14-dihydroxycard-20(22)-enolide",C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2C[C@H]3CC[C@@H]4C([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O,"InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19-,20-,21?,22-,23-,24-,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36+/m1/s1",CMUOOPXNBJLJQK-XIYZJAHSSA-N,C36H56O14,712.3670,-,-,Compound_8500,Spectra_8500
8501,NULL,CAS_RN: NULL,"(3beta,9xi)-3-(beta-D-Glucopyranosyloxy)-14-hydroxycarda-5,20(22)-dienolide",C[C@]12CCC3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC=C5[C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C,"InChI=1S/C29H42O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h3,11,17-21,23-26,30,32-35H,4-10,12-14H2,1-2H3/t17-,18+,19?,20+,21+,23+,24-,25+,26+,27-,28+,29-/m0/s1",ZSBANYQFXZZUDM-ZNIFQBPJSA-N,C29H42O9,534.2829,-,-,Compound_8501,Spectra_8501
8502,NULL,CAS_RN: NULL,"(1beta,3beta,5beta,8xi,9xi,11alpha)-3-[(6-Deoxy-beta-D-talopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolide",C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O,"InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15+,16-,17?,18-,19-,21?,22+,23+,24+,25+,26-,27+,28-,29+/m1/s1",LPMXVESGRSUGHW-RSTGETGLSA-N,C29H44O12,584.2833,-,-,Compound_8502,Spectra_8502
8503,NULL,CAS_RN: NULL,"4-[4-(4-Hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl 6-O-acetyl-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C(C=C3)C4C5COC(C5CO4)C6=CC(=C(C=C6)O)OC)OC)COC(=O)C)O)O)O)O)O,"InChI=1S/C34H44O16/c1-14-25(37)27(39)29(41)33(47-14)50-32-28(40)26(38)24(13-44-15(2)35)49-34(32)48-21-8-6-17(10-23(21)43-4)31-19-12-45-30(18(19)11-46-31)16-5-7-20(36)22(9-16)42-3/h5-10,14,18-19,24-34,36-41H,11-13H2,1-4H3/t14-,18?,19?,24+,25-,26+,27+,28-,29+,30?,31?,32+,33-,34+/m0/s1",FUBVFOMIYZMXCB-DWHCWPPGSA-N,C34H44O16,708.2629,-,-,Compound_8503,Spectra_8503
8504,NULL,CAS_RN: NULL,7-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->6)]-beta-D-glucopyranosi\u000d\u000ade,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=C(C(=C4C3=O)O)OC)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)O)O)O,"InChI=1S/C40H52O24/c1-11-20(42)26(48)30(52)37(57-11)56-10-18-23(45)29(51)36(64-39-32(54)28(50)22(44)13(3)59-39)40(62-18)63-35-25(47)19-16(60-33(35)14-5-7-15(41)8-6-14)9-17(34(55-4)24(19)46)61-38-31(53)27(49)21(43)12(2)58-38/h5-9,11-13,18,20-23,26-32,36-46,48-54H,10H2,1-4H3/t11-,12-,13-,18+,20-,21-,22-,23+,26+,27+,28+,29-,30+,31+,32+,36+,37+,38-,39-,40-/m0/s1",TXZUPPVCNIMVHW-AJMZACEDSA-N,C40H52O24,916.2849,-,-,Compound_8504,Spectra_8504
8505,NULL,CAS_RN: NULL,"1-[(3S,10R,12S,13S,14S,17S)-11,12,14-trihydroxy-3-[4-methoxy-5-[4-methoxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone",CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)O[C@H]4CC[C@@]5(C6C(CC=C5C4)[C@]7(CC[C@@H]([C@]7([C@@H](C6O)O)C)C(=O)C)O)C)C)C)O)O)O,"InChI=1S/C41H66O15/c1-18(42)24-12-14-41(48)25-10-9-22-15-23(11-13-39(22,5)30(25)32(44)37(47)40(24,41)6)54-28-16-26(49-7)35(20(3)51-28)55-29-17-27(50-8)36(21(4)52-29)56-38-34(46)33(45)31(43)19(2)53-38/h9,19-21,23-38,43-48H,10-17H2,1-8H3/t19?,20?,21?,23-,24+,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38?,39-,40-,41-/m0/s1",UPGNUKWUJCJKHN-RJOBNQAYSA-N,C41H66O15,798.4402,-,-,Compound_8505,Spectra_8505
8506,NULL,CAS_RN: NULL,"(3beta,6alpha,9xi,12beta,20Z)-3,12-Dihydroxydammara-20(22),24-dien-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4(C(C[C@H]([C@H]5[C@]4(CC[C@@H]5C(=CCC=C(C)C)C)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O,"InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/t22-,23+,24+,25-,26+,27?,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m0/s1",QOMBXPYXWGTFNR-JBZRFGBVSA-N,C42H70O12,766.4867,-,-,Compound_8506,Spectra_8506
8507,NULL,CAS_RN: NULL,"2-[1-[4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]indol-3-yl]acetic acid",C1C(C(C(C(O1)N2C=C(C3=CC=CC=C32)CC(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,"InChI=1S/C21H27NO11/c23-7-13-16(28)17(29)18(30)21(32-13)33-19-15(27)12(24)8-31-20(19)22-6-9(5-14(25)26)10-3-1-2-4-11(10)22/h1-4,6,12-13,15-21,23-24,27-30H,5,7-8H2,(H,25,26)/t12?,13-,15?,16-,17+,18-,19?,20?,21+/m1/s1",ISMUGWMKUVABAZ-XRNKWZDJSA-N,C21H27NO11,469.1584,-,-,Compound_8507,Spectra_8507
8508,NULL,CAS_RN: NULL,"N-[(1R,2R)-2-(Dimethylamino)cyclohexyl]-N-methyl-1,3-benzodioxole-5-carboxamide hydrochloride (1:1)",CN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)c2ccc3c(c2)OCO3.Cl,"InChI=1S/C17H24N2O3.ClH/c1-18(2)13-6-4-5-7-14(13)19(3)17(20)12-8-9-15-16(10-12)22-11-21-15;/h8-10,13-14H,4-7,11H2,1-3H3;1H/t13-,14-;/m1./s1",ZPTQZELVNIYZOS-DTPOWOMPSA-N,C17H25ClN2O3,340.1554,-,-,Compound_8508,Spectra_8508
8509,NULL,CAS_RN: NULL,N-(4-Fluorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]tetrahydro-2-furancarboxamide hydrochloride (1:1),c1ccc(cc1)CCN2CCC(CC2)N(c3ccc(cc3)F)C(=O)C4CCCO4.Cl,"InChI=1S/C24H29FN2O2.ClH/c25-20-8-10-21(11-9-20)27(24(28)23-7-4-18-29-23)22-13-16-26(17-14-22)15-12-19-5-2-1-3-6-19;/h1-3,5-6,8-11,22-23H,4,7,12-18H2;1H",LQAONDGHBDVCID-UHFFFAOYSA-N,C24H30ClFN2O2,432.1980,-,-,Compound_8509,Spectra_8509
8510,NULL,CAS_RN: NULL,N-(4-Fluorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]-3-furamide hydrochloride (1:1),c1ccc(cc1)CCN2CCC(CC2)N(c3ccc(cc3)F)C(=O)c4ccoc4.Cl,"InChI=1S/C24H25FN2O2.ClH/c25-21-6-8-22(9-7-21)27(24(28)20-13-17-29-18-20)23-11-15-26(16-12-23)14-10-19-4-2-1-3-5-19;/h1-9,13,17-18,23H,10-12,14-16H2;1H",VUPAFZRCENHPQD-UHFFFAOYSA-N,C24H26ClFN2O2,428.1667,-,-,Compound_8510,Spectra_8510
8511,NULL,CAS_RN: NULL,N-(4-Fluorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]-2-furamide,C1CN(CCC1N(C2=CC=C(C=C2)F)C(=O)C3=CC=CO3)CCC4=CC=CC=C4,"InChI=1S/C24H25FN2O2/c25-20-8-10-21(11-9-20)27(24(28)23-7-4-18-29-23)22-13-16-26(17-14-22)15-12-19-5-2-1-3-6-19/h1-11,18,22H,12-17H2",MGEQOAJOFFXWTR-UHFFFAOYSA-N,C24H25FN2O2,392.1900,-,-,Compound_8511,Spectra_8511
8512,NULL,CAS_RN: NULL,"2,2,3,3-Tetramethyl-N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]cyclopropanecarboxamide hydrochloride (1:1)",CC1(C(C1(C)C)C(=O)N(c2ccccc2)C3CCN(CC3)CCc4ccccc4)C.Cl,"InChI=1S/C27H36N2O.ClH/c1-26(2)24(27(26,3)4)25(30)29(22-13-9-6-10-14-22)23-16-19-28(20-17-23)18-15-21-11-7-5-8-12-21;/h5-14,23-24H,15-20H2,1-4H3;1H",XZEJIHBYBSWMGJ-UHFFFAOYSA-N,C27H37ClN2O,440.2594,-,-,Compound_8512,Spectra_8512
8513,NULL,CAS_RN: NULL,"N,2-Diphenyl-N-[1-(2-phenylethyl)-4-piperidinyl]acetamide hydrochloride (1:1)",c1ccc(cc1)CCN2CCC(CC2)N(c3ccccc3)C(=O)Cc4ccccc4.Cl,"InChI=1S/C27H30N2O.ClH/c30-27(22-24-12-6-2-7-13-24)29(25-14-8-3-9-15-25)26-17-20-28(21-18-26)19-16-23-10-4-1-5-11-23;/h1-15,26H,16-22H2;1H",KFALWJRSZDUZMB-UHFFFAOYSA-N,C27H31ClN2O,434.2125,-,-,Compound_8513,Spectra_8513
8514,NULL,CAS_RN: NULL,2-Methyl-2-propanyl methyl(1-phenyl-2-propanyl)carbamate,CC(Cc1ccccc1)N(C)C(=O)OC(C)(C)C,"InChI=1S/C15H23NO2/c1-12(11-13-9-7-6-8-10-13)16(5)14(17)18-15(2,3)4/h6-10,12H,11H2,1-5H3",NYMJXPUUUCVJQY-UHFFFAOYSA-N,C15H23NO2,249.1729,-,-,Compound_8514,Spectra_8514
8515,NULL,CAS_RN: NULL,"2-Methyl-2-propanyl [(1S,2S)-1-hydroxy-1-phenyl-2-propanyl]methylcarbamate",C[C@@H]([C@H](C1=CC=CC=C1)O)N(C)C(=O)OC(C)(C)C,"InChI=1S/C15H23NO3/c1-11(13(17)12-9-7-6-8-10-12)16(5)14(18)19-15(2,3)4/h6-11,13,17H,1-5H3/t11-,13+/m0/s1",SIKODEFLCMOILM-WCQYABFASA-N,C15H23NO3,265.1678,-,-,Compound_8515,Spectra_8515
8516,NULL,CAS_RN: NULL,"2-Methyl-2-propanyl [1-(1,3-benzodioxol-5-yl)-2-propanyl]methylcarbamate",CC(CC1=CC2=C(C=C1)OCO2)N(C)C(=O)OC(C)(C)C,"InChI=1S/C16H23NO4/c1-11(17(5)15(18)21-16(2,3)4)8-12-6-7-13-14(9-12)20-10-19-13/h6-7,9,11H,8,10H2,1-5H3",AXMVJRRNQRXHMX-UHFFFAOYSA-N,C16H23NO4,293.1627,-,-,Compound_8516,Spectra_8516
8517,NULL,CAS_RN: NULL,"N-[(3R,4R)-3-Methyl-4-piperidinyl]-N-phenylpropanamide",CCC(=O)N([C@@H]1CCNC[C@H]1C)C2=CC=CC=C2,"InChI=1S/C15H22N2O/c1-3-15(18)17(13-7-5-4-6-8-13)14-9-10-16-11-12(14)2/h4-8,12,14,16H,3,9-11H2,1-2H3/t12-,14-/m1/s1",REORAZISQPSCHR-TZMCWYRMSA-N,C15H22N2O,246.1732,-,-,Compound_8517,Spectra_8517
8518,NULL,CAS_RN: NULL,N-Phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]tetrahydro-3-furancarboxamide hydrochloride (1:1),c1ccc(cc1)CCN2CCC(CC2)N(c3ccccc3)C(=O)C4CCOC4.Cl,"InChI=1S/C24H30N2O2.ClH/c27-24(21-14-18-28-19-21)26(22-9-5-2-6-10-22)23-12-16-25(17-13-23)15-11-20-7-3-1-4-8-20;/h1-10,21,23H,11-19H2;1H",NJAVXYIZIKFCLU-UHFFFAOYSA-N,C24H31ClN2O2,414.2074,-,-,Compound_8518,Spectra_8518
8519,NULL,CAS_RN: NULL,N-(1-benzylpiperidin-4-yl)-N-phenylprop-2-enamide,C=CC(=O)N(C1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C21H24N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h2-12,20H,1,13-17H2",BANFGBDVLADRGR-UHFFFAOYSA-N,C21H24N2O,320.1889,-,-,Compound_8519,Spectra_8519
8520,NULL,CAS_RN: NULL,"Propanamide, N-(2-methylphenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]-",CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3C,"InChI=1S/C23H30N2O/c1-3-23(26)25(22-12-8-7-9-19(22)2)21-14-17-24(18-15-21)16-13-20-10-5-4-6-11-20/h4-12,21H,3,13-18H2,1-2H3",DPAJFOSXYXNYMA-UHFFFAOYSA-N,C23H30N2O,350.2358,-,-,Compound_8520,Spectra_8520
8521,NULL,CAS_RN: NULL,"Propanamide, N-(3-methylphenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]-",CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC(=C3)C,"InChI=1S/C23H30N2O/c1-3-23(26)25(22-11-7-8-19(2)18-22)21-13-16-24(17-14-21)15-12-20-9-5-4-6-10-20/h4-11,18,21H,3,12-17H2,1-2H3",MEXMWWZFTYDPKV-UHFFFAOYSA-N,C23H30N2O,350.2358,-,-,Compound_8521,Spectra_8521
8522,NULL,CAS_RN: NULL,4-Methylsulfanyl-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile,CSC1=C(C(=O)NC(=C1)C2=CC=CS2)C#N,"InChI=1S/C11H8N2OS2/c1-15-10-5-8(9-3-2-4-16-9)13-11(14)7(10)6-12/h2-5H,1H3,(H,13,14)",AFXHPAQWPHPFBJ-UHFFFAOYSA-N,C11H8N2OS2,248.0078,-,-,Compound_8522,Spectra_8522
8523,56658-35-6,CAS_RN: 56658-35-6,"2-(3,3-Dimethyl-2-oxobutyl)-1H-isoindole-1,3(2H)-dione",CC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2C1=O,"InChI=1S/C14H15NO3/c1-14(2,3)11(16)8-15-12(17)9-6-4-5-7-10(9)13(15)18/h4-7H,8H2,1-3H3",HAFOAXRAJBJRMB-UHFFFAOYSA-N,C14H15NO3,245.1052,DTXSID60307865,DTXSID60307865,Compound_8523,Spectra_8523
8524,NULL,CAS_RN: NULL,"5-(4-bromo-2-ethyl-5-methylpyrazol-3-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole",CCN1C(=C(C(=N1)C)Br)C2=NC(=NO2)C3=CC(=CC=C3)C,"InChI=1S/C15H15BrN4O/c1-4-20-13(12(16)10(3)18-20)15-17-14(19-21-15)11-7-5-6-9(2)8-11/h5-8H,4H2,1-3H3",CVERACWNGFZGAJ-UHFFFAOYSA-N,C15H15BrN4O,346.0429,-,-,Compound_8524,Spectra_8524
8525,NULL,CAS_RN: NULL,3-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-5-amine,C1=CC(=CC=C1C2=NN(C(=C2)N)C3=CC=C(C=C3)F)Cl,"InChI=1S/C15H11ClFN3/c16-11-3-1-10(2-4-11)14-9-15(18)20(19-14)13-7-5-12(17)6-8-13/h1-9H,18H2",LTSQSXLNOUAASC-UHFFFAOYSA-N,C15H11ClFN3,287.0626,-,-,Compound_8525,Spectra_8525
8526,NULL,CAS_RN: NULL,"[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate",CC(C)(C)C(=O)OCC1=NC(=CS1)C2=CC=C(C=C2)OC(F)F,"InChI=1S/C16H17F2NO3S/c1-16(2,3)14(20)21-8-13-19-12(9-23-13)10-4-6-11(7-5-10)22-15(17)18/h4-7,9,15H,8H2,1-3H3",DKPXVZDBWSSLJF-UHFFFAOYSA-N,C16H17F2NO3S,341.0897,-,-,Compound_8526,Spectra_8526
8527,NULL,CAS_RN: NULL,"2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(3,4-difluorophenyl)-1,3-thiazole",C1=CC(=C(C=C1C2=CSC(=N2)C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)F)F,"InChI=1S/C16H6Cl2F5NS/c17-9-4-8(16(21,22)23)5-10(18)14(9)15-24-13(6-25-15)7-1-2-11(19)12(20)3-7/h1-6H",VBQAWMGBQJVBAS-UHFFFAOYSA-N,C16H6Cl2F5NS,408.9518,-,-,Compound_8527,Spectra_8527
8528,NULL,CAS_RN: NULL,3-Chloro-N'-methyl-N'-quinoxalin-2-ylpyridine-4-carbohydrazide,CN(C1=NC2=CC=CC=C2N=C1)NC(=O)C3=C(C=NC=C3)Cl,"InChI=1S/C15H12ClN5O/c1-21(20-15(22)10-6-7-17-8-11(10)16)14-9-18-12-4-2-3-5-13(12)19-14/h2-9H,1H3,(H,20,22)",QZBOACTURJFZIL-UHFFFAOYSA-N,C15H12ClN5O,313.0730,-,-,Compound_8528,Spectra_8528
8529,NULL,CAS_RN: NULL,"5-(4-chlorophenyl)-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethylamino]cyclohex-2-en-1-one",CC1=CC(=C(C(=C1)C)CSCCNC2=CC(=O)CC(C2)C3=CC=C(C=C3)Cl)C,"InChI=1S/C24H28ClNOS/c1-16-10-17(2)24(18(3)11-16)15-28-9-8-26-22-12-20(13-23(27)14-22)19-4-6-21(25)7-5-19/h4-7,10-11,14,20,26H,8-9,12-13,15H2,1-3H3",DESNHBYPHFEAMV-UHFFFAOYSA-N,C24H28ClNOS,413.1580,-,-,Compound_8529,Spectra_8529
8530,33244-57-4,CAS_RN: 33244-57-4,"2,3-Dihydro-1H-indol-7-yl(phenyl)methanone",C1CNC2=C(C=CC=C21)C(=O)C3=CC=CC=C3,"InChI=1S/C15H13NO/c17-15(12-5-2-1-3-6-12)13-8-4-7-11-9-10-16-14(11)13/h1-8,16H,9-10H2",ZZOVZJBWXVZVLN-UHFFFAOYSA-N,C15H13NO,223.0997,DTXSID20372438,DTXSID20372438,Compound_8530,Spectra_8530
8531,NULL,CAS_RN: NULL,"N'-{[3-(Trifluoromethyl)benzoyl]oxy}-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboximidamide",C1=CC(=CC(=C1)C(F)(F)F)C2=CC=NC3=CC(=NN23)/C(=N/OC(=O)C4=CC(=CC=C4)C(F)(F)F)/N,"InChI=1S/C22H13F6N5O2/c23-21(24,25)14-5-1-3-12(9-14)17-7-8-30-18-11-16(31-33(17)18)19(29)32-35-20(34)13-4-2-6-15(10-13)22(26,27)28/h1-11H,(H2,29,32)",JLMWFGXYUMVYQC-UHFFFAOYSA-N,C22H13F6N5O2,493.0973,-,-,Compound_8531,Spectra_8531
8532,NULL,CAS_RN: NULL,(3Z)-3-[(5-Thiophen-2-ylthiophen-2-yl)methylidene]-1H-indol-2-one,C1=CC=C2C(=C1)/C(=C/C3=CC=C(S3)C4=CC=CS4)/C(=O)N2,"InChI=1S/C17H11NOS2/c19-17-13(12-4-1-2-5-14(12)18-17)10-11-7-8-16(21-11)15-6-3-9-20-15/h1-10H,(H,18,19)/b13-10-",FXSZWRDLPDUWGV-RAXLEYEMSA-N,C17H11NOS2,309.0282,-,-,Compound_8532,Spectra_8532
8533,NULL,CAS_RN: NULL,"(2E)-1-[2,4-Dichloro-6-(trifluoromethyl)phenyl]-2-{[5-(4-methoxyphenyl)-2-thienyl]methylene}hydrazine",COC1=CC=C(C=C1)C2=CC=C(S2)/C=N/NC3=C(C=C(C=C3C(F)(F)F)Cl)Cl,"InChI=1S/C19H13Cl2F3N2OS/c1-27-13-4-2-11(3-5-13)17-7-6-14(28-17)10-25-26-18-15(19(22,23)24)8-12(20)9-16(18)21/h2-10,26H,1H3/b25-10+",MBPACWIBIDPCIR-KIBLKLHPSA-N,C19H13Cl2F3N2OS,444.0078,-,-,Compound_8533,Spectra_8533
8534,NULL,CAS_RN: NULL,"(2E)-5,6,7-Trimethoxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-3H-inden-1-one",COC1=C(C(=C(C=C1)/C=C/2\CC3=CC(=C(C(=C3C2=O)OC)OC)OC)OC)OC,"InChI=1S/C22H24O7/c1-24-15-8-7-12(19(26-3)20(15)27-4)9-14-10-13-11-16(25-2)21(28-5)22(29-6)17(13)18(14)23/h7-9,11H,10H2,1-6H3/b14-9+",XTARPYZREHIZRE-NTEUORMPSA-N,C22H24O7,400.1522,-,-,Compound_8534,Spectra_8534
8535,NULL,CAS_RN: NULL,(3E)-6-Chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one,C1/C(=C/C2=CC(=C(S2)C(F)(F)F)C3=CC=CC=C3)/C(=O)C4=C(S1)C=CC(=C4)Cl,"InChI=1S/C21H12ClF3OS2/c22-14-6-7-18-17(9-14)19(26)13(11-27-18)8-15-10-16(12-4-2-1-3-5-12)20(28-15)21(23,24)25/h1-10H,11H2/b13-8-",DQIAQQOZLPCXNR-JYRVWZFOSA-N,C21H12ClF3OS2,435.9970,-,-,Compound_8535,Spectra_8535
8536,NULL,CAS_RN: NULL,Dimethyl 2-({5-[2-(methoxycarbonyl)-3-thienyl]-2-furyl}methylidene)malonate,COC(=O)C1=C(C=CS1)C2=CC=C(O2)C=C(C(=O)OC)C(=O)OC,"InChI=1S/C16H14O7S/c1-20-14(17)11(15(18)21-2)8-9-4-5-12(23-9)10-6-7-24-13(10)16(19)22-3/h4-8H,1-3H3",WFICYUYOODBHAW-UHFFFAOYSA-N,C16H14O7S,350.0460,-,-,Compound_8536,Spectra_8536
8537,NULL,CAS_RN: NULL,"8-chloro-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-amine",C1C2=C(C3=C(S1)C=CC(=C3)Cl)NN=C2N,"InChI=1S/C10H8ClN3S/c11-5-1-2-8-6(3-5)9-7(4-15-8)10(12)14-13-9/h1-3H,4H2,(H3,12,13,14)",ASTVPUJJWPJYLZ-UHFFFAOYSA-N,C10H8ClN3S,237.0127,-,-,Compound_8537,Spectra_8537
8538,NULL,CAS_RN: NULL,"2-[3,5-di(trifluoromethyl)benzylidene]hydrazine-1-carboxamide",C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)/C=N/NC(=O)N,"InChI=1S/C10H7F6N3O/c11-9(12,13)6-1-5(4-18-19-8(17)20)2-7(3-6)10(14,15)16/h1-4H,(H3,17,19,20)/b18-4+",FMEIOIBWQZXLSY-JJPRUIFNSA-N,C10H7F6N3O,299.0493,-,-,Compound_8538,Spectra_8538
8539,NULL,CAS_RN: NULL,"Ethyl (2E)-2-[1-(3,5-dimethyl-2-furyl)ethylidene]hydrazinecarboxylate",CCOC(=O)N/N=C(\C)/C1=C(C=C(O1)C)C,"InChI=1S/C11H16N2O3/c1-5-15-11(14)13-12-9(4)10-7(2)6-8(3)16-10/h6H,5H2,1-4H3,(H,13,14)/b12-9+",LUJMUUORXZVSQW-FMIVXFBMSA-N,C11H16N2O3,224.1161,-,-,Compound_8539,Spectra_8539
8540,NULL,CAS_RN: NULL,"6-methyl-3-(2-pyridyl)-1,2,4-triazin-5-ol",CC1=NNC(=NC1=O)C2=CC=CC=N2,"InChI=1S/C9H8N4O/c1-6-9(14)11-8(13-12-6)7-4-2-3-5-10-7/h2-5H,1H3,(H,11,13,14)",IEZOSIBUZQHMEK-UHFFFAOYSA-N,C9H8N4O,188.0698,-,-,Compound_8540,Spectra_8540
8541,NULL,CAS_RN: NULL,N'-Cyano-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidamide,C1CCN(C1)C(=NC2=CC=CC=C2C(F)(F)F)NC#N,"InChI=1S/C13H13F3N4/c14-13(15,16)10-5-1-2-6-11(10)19-12(18-9-17)20-7-3-4-8-20/h1-2,5-6H,3-4,7-8H2,(H,18,19)",OXAZXIZSEVFMJN-UHFFFAOYSA-N,C13H13F3N4,282.1092,-,-,Compound_8541,Spectra_8541
8542,NULL,CAS_RN: NULL,"N-[(2-Thiophen-2-yl-1,3-thiazol-4-yl)methyl]-2H-chromene-3-carboxamide",C1C(=CC2=CC=CC=C2O1)C(=O)NCC3=CSC(=N3)C4=CC=CS4,"InChI=1S/C18H14N2O2S2/c21-17(13-8-12-4-1-2-5-15(12)22-10-13)19-9-14-11-24-18(20-14)16-6-3-7-23-16/h1-8,11H,9-10H2,(H,19,21)",YBHLYRJZHRTXQB-UHFFFAOYSA-N,C18H14N2O2S2,354.0497,-,-,Compound_8542,Spectra_8542
8543,NULL,CAS_RN: NULL,"2,2-Dimethyl-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide",CC1(CCC2=C(O1)C=CC(=C2)S(=O)(=O)NCC3=CC=C(C=C3)S(=O)(=O)N)C,"InChI=1S/C18H22N2O5S2/c1-18(2)10-9-14-11-16(7-8-17(14)25-18)27(23,24)20-12-13-3-5-15(6-4-13)26(19,21)22/h3-8,11,20H,9-10,12H2,1-2H3,(H2,19,21,22)",DSHHDSMQMXSRKG-UHFFFAOYSA-N,C18H22N2O5S2,410.0970,-,-,Compound_8543,Spectra_8543
8544,NULL,CAS_RN: NULL,"(1,5-Dimethyl-1H-pyrazol-3-yl)[4-(2-pyrimidinyl)piperazino]methanone",CC1=CC(=NN1C)C(=O)N2CCN(CC2)C3=NC=CC=N3,"InChI=1S/C14H18N6O/c1-11-10-12(17-18(11)2)13(21)19-6-8-20(9-7-19)14-15-4-3-5-16-14/h3-5,10H,6-9H2,1-2H3",BQMKERCCBNEQPA-UHFFFAOYSA-N,C14H18N6O,286.1542,-,-,Compound_8544,Spectra_8544
8545,26326-05-6,CAS_RN: 26326-05-6,"3-Butene-1,2,3-tricarboxylic acid",C=C(C(CC(=O)O)C(=O)O)C(=O)O,"InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)",WOZHZOLFFPSEAM-UHFFFAOYSA-N,C7H8O6,188.0321,DTXSID20897136,DTXSID20897136,Compound_8545,Spectra_8545
8546,NULL,CAS_RN: NULL,"3-[(4-fluorophenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one",C1C(=O)N(C(S1)C2=CN=CC=C2)CC3=CC=C(C=C3)F,"InChI=1S/C15H13FN2OS/c16-13-5-3-11(4-6-13)9-18-14(19)10-20-15(18)12-2-1-7-17-8-12/h1-8,15H,9-10H2",CYXIJQSXLATVAI-UHFFFAOYSA-N,C15H13FN2OS,288.0733,-,-,Compound_8546,Spectra_8546
8547,NULL,CAS_RN: NULL,"1-(4-fluorophenyl)-3-thiophen-2-ylsulfanylpyrrolidine-2,5-dione",C1C(C(=O)N(C1=O)C2=CC=C(C=C2)F)SC3=CC=CS3,"InChI=1S/C14H10FNO2S2/c15-9-3-5-10(6-4-9)16-12(17)8-11(14(16)18)20-13-2-1-7-19-13/h1-7,11H,8H2",AMSRHKXXDNZVEF-UHFFFAOYSA-N,C14H10FNO2S2,307.0137,-,-,Compound_8547,Spectra_8547
8548,NULL,CAS_RN: NULL,"3-(4-Tert-butylanilino)-1-(4-tert-butylphenyl)pyrrole-2,5-dione",CC(C)(C)C1=CC=C(C=C1)NC2=CC(=O)N(C2=O)C3=CC=C(C=C3)C(C)(C)C,"InChI=1S/C24H28N2O2/c1-23(2,3)16-7-11-18(12-8-16)25-20-15-21(27)26(22(20)28)19-13-9-17(10-14-19)24(4,5)6/h7-15,25H,1-6H3",VBOANOHESWRUPU-UHFFFAOYSA-N,C24H28N2O2,376.2151,-,-,Compound_8548,Spectra_8548
8549,NULL,CAS_RN: NULL,"1'-(4-Thiomorpholinylmethyl)-2,3-dihydro-2'H,5'H-spiro[indene-1,3'-pyrrolidine]-2',5'-dione",C1CC2(CC(=O)N(C2=O)CN3CCSCC3)C4=CC=CC=C41,"InChI=1S/C17H20N2O2S/c20-15-11-17(6-5-13-3-1-2-4-14(13)17)16(21)19(15)12-18-7-9-22-10-8-18/h1-4H,5-12H2",FUTKZZHOZLQICB-UHFFFAOYSA-N,C17H20N2O2S,316.1245,-,-,Compound_8549,Spectra_8549
8550,NULL,CAS_RN: NULL,4-fluorobenzyl N-(4-methoxybenzylidene)-[(anilinocarbonyl)amino]methanehydrazonothioate,COC1=CC=C(C=C1)/C=N/N/C(=N\C(=O)NC2=CC=CC=C2)/SCC3=CC=C(C=C3)F,"InChI=1S/C23H21FN4O2S/c1-30-21-13-9-17(10-14-21)15-25-28-23(31-16-18-7-11-19(24)12-8-18)27-22(29)26-20-5-3-2-4-6-20/h2-15H,16H2,1H3,(H2,26,27,28,29)/b25-15+",HRPIWMDRJKDSQV-MFKUBSTISA-N,C23H21FN4O2S,436.1369,-,-,Compound_8550,Spectra_8550
8551,NULL,CAS_RN: NULL,"2-[2-[(2Z)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-4-oxo-1,3-thiazol-5-yl]acetic acid",C/C(=N/N=C/1\NC(=O)C(S1)CC(=O)O)/C2=CSC3=CC=CC=C32,"InChI=1S/C15H13N3O3S2/c1-8(10-7-22-11-5-3-2-4-9(10)11)17-18-15-16-14(21)12(23-15)6-13(19)20/h2-5,7,12H,6H2,1H3,(H,19,20)(H,16,18,21)/b17-8-",QQHWMPNEWGDMAK-IUXPMGMMSA-N,C15H13N3O3S2,347.0398,-,-,Compound_8551,Spectra_8551
8552,NULL,CAS_RN: NULL,"2-(5-Methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione",CC1=CC(=NO1)N2C(=O)C3C4CC(C3C2=O)C=C4,"InChI=1S/C13H12N2O3/c1-6-4-9(14-18-6)15-12(16)10-7-2-3-8(5-7)11(10)13(15)17/h2-4,7-8,10-11H,5H2,1H3",VAACXACXOCSPPL-UHFFFAOYSA-N,C13H12N2O3,244.0848,-,-,Compound_8552,Spectra_8552
8553,NULL,CAS_RN: NULL,1-Tert-butyl-3-(4-ethoxyphenyl)urea,CCOC1=CC=C(C=C1)NC(=O)NC(C)(C)C,"InChI=1S/C13H20N2O2/c1-5-17-11-8-6-10(7-9-11)14-12(16)15-13(2,3)4/h6-9H,5H2,1-4H3,(H2,14,15,16)",GIFYSRSYORMVRS-UHFFFAOYSA-N,C13H20N2O2,236.1525,-,-,Compound_8553,Spectra_8553
8554,NULL,CAS_RN: NULL,N-[4-[[3-(Trifluoromethyl)phenyl]sulfamoyl]phenyl]thiophene-2-carboxamide,C1=CC(=CC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CS3)C(F)(F)F,"InChI=1S/C18H13F3N2O3S2/c19-18(20,21)12-3-1-4-14(11-12)23-28(25,26)15-8-6-13(7-9-15)22-17(24)16-5-2-10-27-16/h1-11,23H,(H,22,24)",ZHSGAWKOVBYIOD-UHFFFAOYSA-N,C18H13F3N2O3S2,426.0320,-,-,Compound_8554,Spectra_8554
8555,NULL,CAS_RN: NULL,"(2Z)-5-(2-Methyl-2-propanyl)-N-(2,4,5-trimethylphenyl)-1,3-oxathiol-2-imine",CC1=CC(C)=C(/N=C2OC(C(C)(C)C)=CS/2)C=C1C,"InChI=1S/C16H21NOS/c1-10-7-12(3)13(8-11(10)2)17-15-18-14(9-19-15)16(4,5)6/h7-9H,1-6H3/b17-15-",WEFSZKBUJGETAS-ICFOKQHNSA-N,C16H21NOS,275.1344,-,-,Compound_8555,Spectra_8555
8555,NULL,CAS_RN: NULL,"N-(2,4-Difluorophenyl)-2-{[5-(4-morpholinyl)-2H-tetrazol-2-yl]acetyl}hydrazinecarbothioamide",O=C(CN1N=NC(N2CCOCC2)=N1)NNC(NC3=C(C=C(C=C3)F)F)=S,"InChI=1S/C14H16F2N8O2S/c15-9-1-2-11(10(16)7-9)17-14(27)20-18-12(25)8-24-21-13(19-22-24)23-3-5-26-6-4-23/h1-2,7H,3-6,8H2,(H,18,25)(H2,17,20,27)",MVJPTLYSSMFSPQ-UHFFFAOYSA-N,C14H16F2N8O2S,398.1085,-,-,Compound_8555,Spectra_8555
8557,NULL,CAS_RN: NULL,"5-(2,6-dichlorobenzyl)-6-methyl-2-(2-pyridyl)pyrimidin-4-ol",CC1=C(CC2=C(Cl)C=CC=C2Cl)C(N=C(C3=CC=CC=N3)N1)=O,"InChI=1S/C17H13Cl2N3O/c1-10-11(9-12-13(18)5-4-6-14(12)19)17(23)22-16(21-10)15-7-2-3-8-20-15/h2-8H,9H2,1H3,(H,21,22,23)",OBGQAOHMIOPUEX-UHFFFAOYSA-N,C17H13Cl2N3O,345.0436,-,-,Compound_8557,Spectra_8557
8558,NULL,CAS_RN: NULL,"4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile",CC1=C(C(C(=C(N1)C)C#N)C2=CC=C(C=C2)OC)C#N,"InChI=1S/C16H15N3O/c1-10-14(8-17)16(15(9-18)11(2)19-10)12-4-6-13(20-3)7-5-12/h4-7,16,19H,1-3H3",MHNNQUJGKFPEFW-UHFFFAOYSA-N,C16H15N3O,265.1215,-,-,Compound_8558,Spectra_8558
8559,NULL,CAS_RN: NULL,"5-Benzyl-6-hydroxy-2-phenyl-1,3-thiazin-4-one",C1=CC=C(C=C1)CC2=C(N=C(SC2=O)C3=CC=CC=C3)O,"InChI=1S/C17H13NO2S/c19-15-14(11-12-7-3-1-4-8-12)17(20)21-16(18-15)13-9-5-2-6-10-13/h1-10,19H,11H2",IWYGYRCDJNWGJS-UHFFFAOYSA-N,C17H13NO2S,295.0667,-,-,Compound_8559,Spectra_8559
8560,NULL,CAS_RN: NULL,N-(1-Benzylpiperidin-4-yl)-2-(2-methoxyphenyl)acetamide,COC1=CC=CC=C1CC(=O)NC2CCN(CC2)CC3=CC=CC=C3,"InChI=1S/C21H26N2O2/c1-25-20-10-6-5-9-18(20)15-21(24)22-19-11-13-23(14-12-19)16-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3,(H,22,24)",FSSMCNONYPJAGO-UHFFFAOYSA-N,C21H26N2O2,338.1994,-,-,Compound_8560,Spectra_8560
8561,NULL,CAS_RN: NULL,"3,5-Dichloro-N-{4-[(3-methoxy-2-pyrazinyl)sulfamoyl]phenyl}benzamide",COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=CC(=C3)Cl)Cl,"InChI=1S/C18H14Cl2N4O4S/c1-28-18-16(21-6-7-22-18)24-29(26,27)15-4-2-14(3-5-15)23-17(25)11-8-12(19)10-13(20)9-11/h2-10H,1H3,(H,21,24)(H,23,25)",QRZMFQYXXMTUIC-UHFFFAOYSA-N,C18H14Cl2N4O4S,452.0113,-,-,Compound_8561,Spectra_8561
8562,5157-15-3,CAS_RN: 5157-15-3,"7,8-Diphenylglycoluril",C1=CC=C(C=C1)C23C(NC(=O)N2)(NC(=O)N3)C4=CC=CC=C4,"InChI=1S/C16H14N4O2/c21-13-17-15(11-7-3-1-4-8-11)16(19-13,20-14(22)18-15)12-9-5-2-6-10-12/h1-10H,(H2,17,19,21)(H2,18,20,22)",WUDVGTHXCLJVJN-UHFFFAOYSA-N,C16H14N4O2,294.1117,DTXSID80199522,DTXSID80199522,Compound_8562,Spectra_8562
8563,NULL,CAS_RN: NULL,"methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate",COC(=O)C(C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)Cl)(C(F)(F)F)O,"InChI=1S/C17H12Cl2F3NO4/c1-27-15(25)16(26,17(20,21)22)10-3-5-11(6-4-10)23-14(24)9-2-7-12(18)13(19)8-9/h2-8,26H,1H3,(H,23,24)",SFBJWVSTISVAQL-UHFFFAOYSA-N,C17H12Cl2F3NO4,421.0095,-,-,Compound_8563,Spectra_8563
8564,90323-97-0,CAS_RN: 90323-97-0,"1,2-dimethyl-5,6-dinitrobenzimidazole",CC1=NC2=CC(=C(C=C2N1C)[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C9H8N4O4/c1-5-10-6-3-8(12(14)15)9(13(16)17)4-7(6)11(5)2/h3-4H,1-2H3",ZREWNWYVZUFYFV-UHFFFAOYSA-N,C9H8N4O4,236.0546,DTXSID60369584,DTXSID60369584,Compound_8564,Spectra_8564
8565,NULL,CAS_RN: NULL,"1-Phenyl-4-[phenyl(propylamino)methylidene]pyrrolidine-2,3,5-trione",CCCN=C(C1=CC=CC=C1)C2=C(C(=O)N(C2=O)C3=CC=CC=C3)O,"InChI=1S/C20H18N2O3/c1-2-13-21-17(14-9-5-3-6-10-14)16-18(23)20(25)22(19(16)24)15-11-7-4-8-12-15/h3-12,23H,2,13H2,1H3",HSHMKDRVFBHMEE-UHFFFAOYSA-N,C20H18N2O3,334.1317,-,-,Compound_8565,Spectra_8565
8566,4364-74-3,CAS_RN: 4364-74-3,2-(cyclohexylideneamino)guanidine,C1CCC(=NN=C(N)N)CC1,"InChI=1S/C7H14N4/c8-7(9)11-10-6-4-2-1-3-5-6/h1-5H2,(H4,8,9,11)",YTTZYOIOUMXKKG-UHFFFAOYSA-N,C7H14N4,154.1218,-,-,Compound_8566,Spectra_8566
8567,NULL,CAS_RN: NULL,"2-methoxy-4,6-dimethylpyridine-3-carboxamide",CC1=CC(=NC(=C1C(=O)N)OC)C,"InChI=1S/C9H12N2O2/c1-5-4-6(2)11-9(13-3)7(5)8(10)12/h4H,1-3H3,(H2,10,12)",BMAYYMBLHFWNII-UHFFFAOYSA-N,C9H12N2O2,180.0899,-,-,Compound_8567,Spectra_8567
8568,NULL,CAS_RN: NULL,2-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitropyridine,COC1=CC=CC=C1C2CCN(CC2)C3=C(C=CC=N3)[N+](=O)[O-],"InChI=1S/C17H19N3O3/c1-23-16-7-3-2-5-14(16)13-8-11-19(12-9-13)17-15(20(21)22)6-4-10-18-17/h2-7,10,13H,8-9,11-12H2,1H3",KUYHODCSVOHJGX-UHFFFAOYSA-N,C17H19N3O3,313.1426,-,-,Compound_8568,Spectra_8568
8569,NULL,CAS_RN: NULL,"(2,5-dioxopyrrolidin-1-yl) 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate",CC1=C(C2=C(N1C3CC3)C=CC(=C2)OC)C(=O)ON4C(=O)CCC4=O,"InChI=1S/C18H18N2O5/c1-10-17(18(23)25-20-15(21)7-8-16(20)22)13-9-12(24-2)5-6-14(13)19(10)11-3-4-11/h5-6,9,11H,3-4,7-8H2,1-2H3",FTOWXBTVQCSHDT-UHFFFAOYSA-N,C18H18N2O5,342.1216,-,-,Compound_8569,Spectra_8569
8570,NULL,CAS_RN: NULL,"Carbamic acid, N-[6-(4-chlorophenoxy)-3-pyridyl]-, 2-propynyl ester",C#CCOC(=O)NC1=CN=C(C=C1)OC2=CC=C(C=C2)Cl,"InChI=1S/C15H11ClN2O3/c1-2-9-20-15(19)18-12-5-8-14(17-10-12)21-13-6-3-11(16)4-7-13/h1,3-8,10H,9H2,(H,18,19)",QCPPOVGYRGYDOY-UHFFFAOYSA-N,C15H11ClN2O3,302.0458,-,-,Compound_8570,Spectra_8570
8571,NULL,CAS_RN: NULL,"Ethyl 4-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxylate",CCOC(=O)C1=C(C=NN1)C2=C(C=C(C=C2)Cl)Cl,"InChI=1S/C12H10Cl2N2O2/c1-2-18-12(17)11-9(6-15-16-11)8-4-3-7(13)5-10(8)14/h3-6H,2H2,1H3,(H,15,16)",CCNKBRCHOPBGGW-UHFFFAOYSA-N,C12H10Cl2N2O2,284.0119,-,-,Compound_8571,Spectra_8571
8572,NULL,CAS_RN: NULL,4-Chloro-2-methyl-5-(nitrosomethylidene)-1H-pyrazole,CN1C=C(C(=N1)/C=N/O)Cl,"InChI=1S/C5H6ClN3O/c1-9-3-4(6)5(8-9)2-7-10/h2-3,10H,1H3/b7-2+",MLDFEGQJZBGSMQ-FARCUNLSSA-N,C5H6ClN3O,159.0199,-,-,Compound_8572,Spectra_8572
8573,NULL,CAS_RN: NULL,"6-[[2-(4,6-Dichloro-1,3-benzothiazol-2-yl)hydrazinyl]methylidene]cyclohexa-2,4-dien-1-one",C1=CC=C(C(=C1)/C=N/NC2=NC3=C(C=C(C=C3S2)Cl)Cl)O,"InChI=1S/C14H9Cl2N3OS/c15-9-5-10(16)13-12(6-9)21-14(18-13)19-17-7-8-3-1-2-4-11(8)20/h1-7,20H,(H,18,19)/b17-7+",UWHUJDFEBVWUDP-REZTVBANSA-N,C14H9Cl2N3OS,336.9843,-,-,Compound_8573,Spectra_8573
8574,NULL,CAS_RN: NULL,"N-[[2-Chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2,2-dimethylpropanamide",CC(C)(C)C(=O)NC(=O)NC1=C(C=CC(=C1)C(F)(F)F)Cl,"InChI=1S/C13H14ClF3N2O2/c1-12(2,3)10(20)19-11(21)18-9-6-7(13(15,16)17)4-5-8(9)14/h4-6H,1-3H3,(H2,18,19,20,21)",FERNCHDKWLTCSD-UHFFFAOYSA-N,C13H14ClF3N2O2,322.0696,-,-,Compound_8574,Spectra_8574
8575,NULL,CAS_RN: NULL,"3,5-Dichloro-N-[(Z)-(3-nitrophenyl)methylideneamino]pyridin-4-amine",C1=CC(=CC(=C1)[N+](=O)[O-])/C=N\NC2=C(C=NC=C2Cl)Cl,"InChI=1S/C12H8Cl2N4O2/c13-10-6-15-7-11(14)12(10)17-16-5-8-2-1-3-9(4-8)18(19)20/h1-7H,(H,15,17)/b16-5-",KCZZIYCUTXJROW-BNCCVWRVSA-N,C12H8Cl2N4O2,310.0024,-,-,Compound_8575,Spectra_8575
8576,NULL,CAS_RN: NULL,"[2-[(1Z)-1-Morpholin-4-yl-4,4-diphenylbuta-1,3-dienyl]phenyl] acetate",CC(=O)OC1=CC=CC=C1/C(=C/C=C(C2=CC=CC=C2)C3=CC=CC=C3)/N4CCOCC4,"InChI=1S/C28H27NO3/c1-22(30)32-28-15-9-8-14-26(28)27(29-18-20-31-21-19-29)17-16-25(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-17H,18-21H2,1H3/b27-17-",JYWONHWIYFHFGV-PKAZHMFMSA-N,C28H27NO3,425.1991,-,-,Compound_8576,Spectra_8576
8577,NULL,CAS_RN: NULL,ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]-4-methylphenoxy]propanoate,CCOC(=O)C(C)OC1=CC(=C(C=C1)C)NC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-],"InChI=1S/C19H19ClN2O6/c1-4-27-19(24)12(3)28-14-7-5-11(2)16(10-14)21-18(23)15-8-6-13(20)9-17(15)22(25)26/h5-10,12H,4H2,1-3H3,(H,21,23)",QGWDYCIXCQCUKX-UHFFFAOYSA-N,C19H19ClN2O6,406.0932,-,-,Compound_8577,Spectra_8577
8578,NULL,CAS_RN: NULL,"5-(2-Furyl)-3-(4-nitrophenyl)-1-phenyl-4,5-dihydro-1H-pyrazole",C1C(N(N=C1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3)C4=CC=CO4,"InChI=1S/C19H15N3O3/c23-22(24)16-10-8-14(9-11-16)17-13-18(19-7-4-12-25-19)21(20-17)15-5-2-1-3-6-15/h1-12,18H,13H2",DCFSIJLWXJXSQC-UHFFFAOYSA-N,C19H15N3O3,333.1113,-,-,Compound_8578,Spectra_8578
8579,NULL,CAS_RN: NULL,"Methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate",CN(C)C(=NC1=CC=C(C=C1)Cl)SC,"InChI=1S/C10H13ClN2S/c1-13(2)10(14-3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3",OWYIYYHCFABRSL-UHFFFAOYSA-N,C10H13ClN2S,228.0488,-,-,Compound_8579,Spectra_8579
8580,NULL,CAS_RN: NULL,"1-[4-(4-Chlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-3-phenethylthiourea",CN1C(=CSC1=NC(=S)NCCC2=CC=CC=C2)C3=CC=C(C=C3)Cl,"InChI=1S/C19H18ClN3S2/c1-23-17(15-7-9-16(20)10-8-15)13-25-19(23)22-18(24)21-12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,21,24)",KOTXPSQYMWIUCC-UHFFFAOYSA-N,C19H18ClN3S2,387.0631,-,-,Compound_8580,Spectra_8580
8581,NULL,CAS_RN: NULL,1-[(2-Chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea,C1=CC=C(C=C1)CCNC(=S)N/N=C/C2=CC=CC=C2Cl,"InChI=1S/C16H16ClN3S/c17-15-9-5-4-8-14(15)12-19-20-16(21)18-11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H2,18,20,21)/b19-12+",QUKYFVRLDWWACA-XDHOZWIPSA-N,C16H16ClN3S,317.0753,-,-,Compound_8581,Spectra_8581
8582,4921-56-6,CAS_RN: 4921-56-6,"2-Phenyl-4H-1,4-benzothiazin-3-one",C1=CC=C(C=C1)C2C(=O)NC3=CC=CC=C3S2,"InChI=1S/C14H11NOS/c16-14-13(10-6-2-1-3-7-10)17-12-9-5-4-8-11(12)15-14/h1-9,13H,(H,15,16)",DLALSZUJBMNOHZ-UHFFFAOYSA-N,C14H11NOS,241.0561,DTXSID80284063,DTXSID80284063,Compound_8582,Spectra_8582
8583,NULL,CAS_RN: NULL,"3-phenyl-1-(4-propan-2-ylanilino)pyrrolidine-2,5-dione",CC(C)C1=CC=C(C=C1)NN2C(=O)CC(C2=O)C3=CC=CC=C3,"InChI=1S/C19H20N2O2/c1-13(2)14-8-10-16(11-9-14)20-21-18(22)12-17(19(21)23)15-6-4-3-5-7-15/h3-11,13,17,20H,12H2,1-2H3",YLZARTZXPIEESK-UHFFFAOYSA-N,C19H20N2O2,308.1525,-,-,Compound_8583,Spectra_8583
8584,NULL,CAS_RN: NULL,N-(3-Methylsulfanyl-4-pyridin-2-yl-1H-pyrazol-5-yl)thiophene-2-carboxamide,CSC1=NNC(=C1C2=CC=CC=N2)NC(=O)C3=CC=CS3,"InChI=1S/C14H12N4OS2/c1-20-14-11(9-5-2-3-7-15-9)12(17-18-14)16-13(19)10-6-4-8-21-10/h2-8H,1H3,(H2,16,17,18,19)",FCHGRPDVOQJAJE-UHFFFAOYSA-N,C14H12N4OS2,316.0453,-,-,Compound_8584,Spectra_8584
8585,NULL,CAS_RN: NULL,"1-(4-Tert-butylphenyl)-3-phenylpyrrolidine-2,5-dione",CC(C)(C)C1=CC=C(C=C1)N2C(=O)CC(C2=O)C3=CC=CC=C3,"InChI=1S/C20H21NO2/c1-20(2,3)15-9-11-16(12-10-15)21-18(22)13-17(19(21)23)14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3",KFKFNVZAQIXXDZ-UHFFFAOYSA-N,C20H21NO2,307.1572,-,-,Compound_8585,Spectra_8585
8586,NULL,CAS_RN: NULL,(E)-3-(4-Methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one,CC1=NC(=NC=C1)S/C=C/C(=O)C2=CC=CC=C2,"InChI=1S/C14H12N2OS/c1-11-7-9-15-14(16-11)18-10-8-13(17)12-5-3-2-4-6-12/h2-10H,1H3/b10-8+",ZMSFZCBOUJTEJG-CSKARUKUSA-N,C14H12N2OS,256.0670,-,-,Compound_8586,Spectra_8586
8587,NULL,CAS_RN: NULL,"3-piperidin-1-ylphenanthro[9,10-e][1,2,4]triazine",C1CCN(CC1)C2=NC3=C(C4=CC=CC=C4C5=CC=CC=C53)N=N2,"InChI=1S/C20H18N4/c1-6-12-24(13-7-1)20-21-18-16-10-4-2-8-14(16)15-9-3-5-11-17(15)19(18)22-23-20/h2-5,8-11H,1,6-7,12-13H2",KMBPXSAMLPKUFU-UHFFFAOYSA-N,C20H18N4,314.1531,-,-,Compound_8587,Spectra_8587
8588,NULL,CAS_RN: NULL,4-(4-chlorophenyl)sulfanylchromen-2-one,C1=CC=C2C(=C1)C(=CC(=O)O2)SC3=CC=C(C=C3)Cl,InChI=1S/C15H9ClO2S/c16-10-5-7-11(8-6-10)19-14-9-15(17)18-13-4-2-1-3-12(13)14/h1-9H,NITNTJUQZGTOGR-UHFFFAOYSA-N,C15H9ClO2S,288.0012,-,-,Compound_8588,Spectra_8588
8589,NULL,CAS_RN: NULL,2-phenyl-2-thiomorpholin-4-ylacetonitrile,C1CSCCN1C(C#N)C2=CC=CC=C2,"InChI=1S/C12H14N2S/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2",YEHZYAZJYOUSOL-UHFFFAOYSA-N,C12H14N2S,218.0878,-,-,Compound_8589,Spectra_8589
8590,NULL,CAS_RN: NULL,3-(4-bromophenyl)-5-phenyltriazol-4-amine,C1=CC=C(C=C1)C2=C(N(N=N2)C3=CC=C(C=C3)Br)N,"InChI=1S/C14H11BrN4/c15-11-6-8-12(9-7-11)19-14(16)13(17-18-19)10-4-2-1-3-5-10/h1-9H,16H2",WYKKTMOGJWNJQI-UHFFFAOYSA-N,C14H11BrN4,314.0167,-,-,Compound_8590,Spectra_8590
8591,2221-08-1,CAS_RN: 2221-08-1,"5-benzyl-3-phenylimidazolidine-2,4-dione",C1=CC=C(C=C1)CC2C(=O)N(C(=O)N2)C3=CC=CC=C3,"InChI=1S/C16H14N2O2/c19-15-14(11-12-7-3-1-4-8-12)17-16(20)18(15)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,20)",MZPQMSNHXOWKHF-UHFFFAOYSA-N,C16H14N2O2,266.1055,DTXSID00287879,DTXSID00287879,Compound_8591,Spectra_8591
8592,NULL,CAS_RN: NULL,"(5Z)-5-[(4,5-Dimethylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one",CC1=C(OC(=C1)/C=C\2/C(=O)NC(=S)S2)C,"InChI=1S/C10H9NO2S2/c1-5-3-7(13-6(5)2)4-8-9(12)11-10(14)15-8/h3-4H,1-2H3,(H,11,12,14)/b8-4-",CYNVYCUSLROTQG-YWEYNIOJSA-N,C10H9NO2S2,239.0075,-,-,Compound_8592,Spectra_8592
8593,NULL,CAS_RN: NULL,ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]acetate,CCOC(=O)CNC(=O)CSC1=NC=CC=N1,"InChI=1S/C10H13N3O3S/c1-2-16-9(15)6-13-8(14)7-17-10-11-4-3-5-12-10/h3-5H,2,6-7H2,1H3,(H,13,14)",ZQBJLZOAHDZFOX-UHFFFAOYSA-N,C10H13N3O3S,255.0678,-,-,Compound_8593,Spectra_8593
8594,NULL,CAS_RN: NULL,N-(4-Iodophenyl)-2-pyrrolidin-1-ylacetamide,C1CCN(C1)CC(=O)NC2=CC=C(C=C2)I,"InChI=1S/C12H15IN2O/c13-10-3-5-11(6-4-10)14-12(16)9-15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,16)",HPLVRRZPNGILAS-UHFFFAOYSA-N,C12H15IN2O,330.0229,-,-,Compound_8594,Spectra_8594
8595,NULL,CAS_RN: NULL,Ethyl N-(thiomorpholine-4-carbothioyl)carbamate,CCOC(=O)NC(=S)N1CCSCC1,"InChI=1S/C8H14N2O2S2/c1-2-12-8(11)9-7(13)10-3-5-14-6-4-10/h2-6H2,1H3,(H,9,11,13)",MKHFAXXHDPWDJJ-UHFFFAOYSA-N,C8H14N2O2S2,234.0497,-,-,Compound_8595,Spectra_8595
8596,NULL,CAS_RN: NULL,2-Chloro-N'-(4-pyridin-3-ylpyrimidin-2-yl)benzenesulfonohydrazide,C1=CC=C(C(=C1)S(=O)(=O)NNC2=NC=CC(=N2)C3=CN=CC=C3)Cl,"InChI=1S/C15H12ClN5O2S/c16-12-5-1-2-6-14(12)24(22,23)21-20-15-18-9-7-13(19-15)11-4-3-8-17-10-11/h1-10,21H,(H,18,19,20)",UJENXKBRAZCWGA-UHFFFAOYSA-N,C15H12ClN5O2S,361.0400,-,-,Compound_8596,Spectra_8596
8597,NULL,CAS_RN: NULL,"3,4-bis(4-propan-2-ylanilino)cyclobut-3-ene-1,2-dione",CC(C)C1=CC=C(C=C1)NC2=C(C(=O)C2=O)NC3=CC=C(C=C3)C(C)C,"InChI=1S/C22H24N2O2/c1-13(2)15-5-9-17(10-6-15)23-19-20(22(26)21(19)25)24-18-11-7-16(8-12-18)14(3)4/h5-14,23-24H,1-4H3",RCJHCABQHOXXCH-UHFFFAOYSA-N,C22H24N2O2,348.1838,-,-,Compound_8597,Spectra_8597
8598,NULL,CAS_RN: NULL,"N'-{[2-(3-Pyridinyl)-1,3-thiazol-4-yl]acetyl}-4-(trifluoromethyl)benzohydrazide",C1=CC(=CN=C1)C2=NC(=CS2)CC(=O)NNC(=O)C3=CC=C(C=C3)C(F)(F)F,"InChI=1S/C18H13F3N4O2S/c19-18(20,21)13-5-3-11(4-6-13)16(27)25-24-15(26)8-14-10-28-17(23-14)12-2-1-7-22-9-12/h1-7,9-10H,8H2,(H,24,26)(H,25,27)",SKZVFGDQRCABLN-UHFFFAOYSA-N,C18H13F3N4O2S,406.0711,-,-,Compound_8598,Spectra_8598
8599,423769-78-2,CAS_RN: 423769-78-2,"4-Acetyl-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid",CC1=C(C(=C(N1C2CC2)C)C(=O)O)C(=O)C,"InChI=1S/C12H15NO3/c1-6-10(8(3)14)11(12(15)16)7(2)13(6)9-4-5-9/h9H,4-5H2,1-3H3,(H,15,16)",JSEIYOKZAHNTFI-UHFFFAOYSA-N,C12H15NO3,221.1052,DTXSID10381559,DTXSID10381559,Compound_8599,Spectra_8599
8600,3206-35-7,CAS_RN: 3206-35-7,Ethyl 2-(4-chlorobenzylidene)hydrazinecarboxylate,CCOC(=O)N/N=C/C1=CC=C(C=C1)Cl,"InChI=1S/C10H11ClN2O2/c1-2-15-10(14)13-12-7-8-3-5-9(11)6-4-8/h3-7H,2H2,1H3,(H,13,14)/b12-7+",ZWIPXMCXBGEZBP-KPKJPENVSA-N,C10H11ClN2O2,226.0509,-,-,Compound_8600,Spectra_8600
8601,NULL,CAS_RN: NULL,3-(benzylamino)-3-methylsulfanyl-1-thiophen-2-ylprop-2-en-1-one,CSC(=CC(=O)C1=CC=CS1)NCC2=CC=CC=C2,"InChI=1S/C15H15NOS2/c1-18-15(10-13(17)14-8-5-9-19-14)16-11-12-6-3-2-4-7-12/h2-10,16H,11H2,1H3",UQEBTTYOEXSBMI-UHFFFAOYSA-N,C15H15NOS2,289.0595,-,-,Compound_8601,Spectra_8601
8602,NULL,CAS_RN: NULL,2-[4-(2-Thienylsulfonyl)-1-piperazinyl]pyrimidine,C1CN(CCN1C2=NC=CC=N2)S(=O)(=O)C3=CC=CS3,"InChI=1S/C12H14N4O2S2/c17-20(18,11-3-1-10-19-11)16-8-6-15(7-9-16)12-13-4-2-5-14-12/h1-5,10H,6-9H2",IKCVVSBFCOBOER-UHFFFAOYSA-N,C12H14N4O2S2,310.0558,-,-,Compound_8602,Spectra_8602
8603,NULL,CAS_RN: NULL,"2-amino-3,5,6-trimethylpyrimidin-4-one",CC1=C(N=C(N(C1=O)C)N)C,"InChI=1S/C7H11N3O/c1-4-5(2)9-7(8)10(3)6(4)11/h1-3H3,(H2,8,9)",LFEKYWCIYUZCHO-UHFFFAOYSA-N,C7H11N3O,153.0902,-,-,Compound_8603,Spectra_8603
8604,NULL,CAS_RN: NULL,2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone,C1CN(CCC1N2C=CC=C2)C(=O)CSC3=CC=CC=C3,"InChI=1S/C17H20N2OS/c20-17(14-21-16-6-2-1-3-7-16)19-12-8-15(9-13-19)18-10-4-5-11-18/h1-7,10-11,15H,8-9,12-14H2",PLPBOIWVLDBLOW-UHFFFAOYSA-N,C17H20N2OS,300.1296,-,-,Compound_8604,Spectra_8604
8605,NULL,CAS_RN: NULL,"3-(4-Cyanophenyl)prop-2-ynyl N-(3,5-dichlorophenyl)carbamate",C1=CC(=CC=C1C#CCOC(=O)NC2=CC(=CC(=C2)Cl)Cl)C#N,"InChI=1S/C17H10Cl2N2O2/c18-14-8-15(19)10-16(9-14)21-17(22)23-7-1-2-12-3-5-13(11-20)6-4-12/h3-6,8-10H,7H2,(H,21,22)",RBSVXIQRGNWDLQ-UHFFFAOYSA-N,C17H10Cl2N2O2,344.0119,-,-,Compound_8605,Spectra_8605
8606,NULL,CAS_RN: NULL,methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-(thiophene-2-carbonylamino)propanoate,COC(=O)C(CC1=CSC2=C1C=C(C=C2)Cl)NC(=O)C3=CC=CS3,"InChI=1S/C17H14ClNO3S2/c1-22-17(21)13(19-16(20)15-3-2-6-23-15)7-10-9-24-14-5-4-11(18)8-12(10)14/h2-6,8-9,13H,7H2,1H3,(H,19,20)",LSAVTFJWULFWII-UHFFFAOYSA-N,C17H14ClNO3S2,379.0104,-,-,Compound_8606,Spectra_8606
8607,NULL,CAS_RN: NULL,"Methyl 4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate",CC1=CC=C(C=C1)S(=O)(=O)/C(=C/C2=C(NC(=C2C(=O)OC)C)C)/C#N,"InChI=1S/C18H18N2O4S/c1-11-5-7-14(8-6-11)25(22,23)15(10-19)9-16-12(2)20-13(3)17(16)18(21)24-4/h5-9,20H,1-4H3/b15-9+",FUWFYOBIXNVJAA-OQLLNIDSSA-N,C18H18N2O4S,358.0987,-,-,Compound_8607,Spectra_8607
8608,NULL,CAS_RN: NULL,"Methyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate",CC1=C(C(=C(N1)C)C(=O)OC)/C=C(\C#N)/C(=O)C2=CC=C(C=C2)OC,"InChI=1S/C19H18N2O4/c1-11-16(17(12(2)21-11)19(23)25-4)9-14(10-20)18(22)13-5-7-15(24-3)8-6-13/h5-9,21H,1-4H3/b14-9+",MKUSZGHGHUOMRO-NTEUORMPSA-N,C19H18N2O4,338.1267,-,-,Compound_8608,Spectra_8608
8609,NULL,CAS_RN: NULL,ethyl 6-chloro-4-(4-methylphenyl)sulfanyl-2-methylsulfanylquinoline-3-carboxylate,CCOC(=O)C1=C(C2=C(C=CC(=C2)Cl)N=C1SC)SC3=CC=C(C=C3)C,"InChI=1S/C20H18ClNO2S2/c1-4-24-20(23)17-18(26-14-8-5-12(2)6-9-14)15-11-13(21)7-10-16(15)22-19(17)25-3/h5-11H,4H2,1-3H3",CDPJNZDGUGZSLQ-UHFFFAOYSA-N,C20H18ClNO2S2,403.0467,-,-,Compound_8609,Spectra_8609
8610,NULL,CAS_RN: NULL,"3-(4-chlorophenyl)sulfanyl-6-nitro-2,3-dihydro-1-benzothiophene 1,1-dioxide",C1C(C2=C(S1(=O)=O)C=C(C=C2)[N+](=O)[O-])SC3=CC=C(C=C3)Cl,"InChI=1S/C14H10ClNO4S2/c15-9-1-4-11(5-2-9)21-13-8-22(19,20)14-7-10(16(17)18)3-6-12(13)14/h1-7,13H,8H2",QWRXSTSPNBVTHW-UHFFFAOYSA-N,C14H10ClNO4S2,354.9740,-,-,Compound_8610,Spectra_8610
8611,NULL,CAS_RN: NULL,4-Methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide,COC1=CC=C(C=C1)S(=O)(=O)NCCSC2=CC(=NC3=CC=CC=C32)C(F)(F)F,"InChI=1S/C19H17F3N2O3S2/c1-27-13-6-8-14(9-7-13)29(25,26)23-10-11-28-17-12-18(19(20,21)22)24-16-5-3-2-4-15(16)17/h2-9,12,23H,10-11H2,1H3",FBPMDXZCIFVKHY-UHFFFAOYSA-N,C19H17F3N2O3S2,442.0633,-,-,Compound_8611,Spectra_8611
8612,NULL,CAS_RN: NULL,"ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate",CCOC(=O)CN1C(=O)C(=CN(C1=O)CC2=CC=CS2)C(=O)NC(=O)OCC,"InChI=1S/C17H19N3O7S/c1-3-26-13(21)10-20-15(23)12(14(22)18-16(24)27-4-2)9-19(17(20)25)8-11-6-5-7-28-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,22,24)",UOCCRLYNWPANKM-UHFFFAOYSA-N,C17H19N3O7S,409.0944,-,-,Compound_8612,Spectra_8612
8613,18378-24-0,CAS_RN: 18378-24-0,"4-(Morpholin-4-yl)-7-nitro-2,1,3-benzoxadiazole",C1COCCN1C2=CC=C(C3=NON=C23)[N+](=O)[O-],"InChI=1S/C10H10N4O4/c15-14(16)8-2-1-7(9-10(8)12-18-11-9)13-3-5-17-6-4-13/h1-2H,3-6H2",PPMKRWMGEQTTQI-UHFFFAOYSA-N,C10H10N4O4,250.0702,DTXSID80384890,DTXSID80384890,Compound_8613,Spectra_8613
8614,5241-50-9,CAS_RN: 5241-50-9,"N-(2-Methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine",COC1=CC=CC=C1NC2=CC=C(C3=NON=C23)[N+](=O)[O-],"InChI=1S/C13H10N4O4/c1-20-11-5-3-2-4-8(11)14-9-6-7-10(17(18)19)13-12(9)15-21-16-13/h2-7,14H,1H3",VJAOXAJLJFBPMX-UHFFFAOYSA-N,C13H10N4O4,286.0702,DTXSID70384889,DTXSID70384889,Compound_8614,Spectra_8614
8615,NULL,CAS_RN: NULL,N-[(4-chlorophenyl)(methyl)oxo-lambda~6~-sulfanylidene]-1-methyl-1H-imidazole-4-sulfonamide,CN1C=C(N=C1)S(=O)(=O)N=S(=O)(C)C2=CC=C(C=C2)Cl,"InChI=1S/C11H12ClN3O3S2/c1-15-7-11(13-8-15)20(17,18)14-19(2,16)10-5-3-9(12)4-6-10/h3-8H,1-2H3",DDGVVQSVTPOCPP-UHFFFAOYSA-N,C11H12ClN3O3S2,333.0009,-,-,Compound_8615,Spectra_8615
8616,NULL,CAS_RN: NULL,"2-[2-(Benzenesulfonyl)ethylsulfanyl]-N,N-dimethylpyridine-3-carboxamide",CN(C)C(=O)C1=C(N=CC=C1)SCCS(=O)(=O)C2=CC=CC=C2,"InChI=1S/C16H18N2O3S2/c1-18(2)16(19)14-9-6-10-17-15(14)22-11-12-23(20,21)13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3",SNQUYFPGSBFLBA-UHFFFAOYSA-N,C16H18N2O3S2,350.0759,-,-,Compound_8616,Spectra_8616
8617,NULL,CAS_RN: NULL,"1-(4-chlorophenyl)-2-[4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)pyrimidin-2-yl]sulfanylethanone",CC1(CCC2=C(O1)C=CC(=C2)C3=NC(=NC=C3)SCC(=O)C4=CC=C(C=C4)Cl)C,"InChI=1S/C23H21ClN2O2S/c1-23(2)11-9-17-13-16(5-8-21(17)28-23)19-10-12-25-22(26-19)29-14-20(27)15-3-6-18(24)7-4-15/h3-8,10,12-13H,9,11,14H2,1-2H3",OMUPGCYNBOEDGT-UHFFFAOYSA-N,C23H21ClN2O2S,424.1012,-,-,Compound_8617,Spectra_8617
8618,NULL,CAS_RN: NULL,"2,4-dichloro-N-[(Z)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide",CN1C(=CC(=N1)C2=CC=C(S2)/C=N\NC(=O)C3=C(C=C(C=C3)Cl)Cl)C(F)(F)F,"InChI=1S/C17H11Cl2F3N4OS/c1-26-15(17(20,21)22)7-13(25-26)14-5-3-10(28-14)8-23-24-16(27)11-4-2-9(18)6-12(11)19/h2-8H,1H3,(H,24,27)/b23-8-",RGWWYFZXGHEBFC-NYAPKIOYSA-N,C17H11Cl2F3N4OS,445.9983,-,-,Compound_8618,Spectra_8618
8619,NULL,CAS_RN: NULL,Ethyl (2E)-2-(3-acetyloxy-1H-pyridin-2-ylidene)-2-cyanoacetate,CCOC(=O)/C(=C/1\C(=CC=CN1)OC(=O)C)/C#N,"InChI=1S/C12H12N2O4/c1-3-17-12(16)9(7-13)11-10(18-8(2)15)5-4-6-14-11/h4-6,14H,3H2,1-2H3/b11-9+",UCXXBHVCJSSCAR-PKNBQFBNSA-N,C12H12N2O4,248.0797,-,-,Compound_8619,Spectra_8619
8620,NULL,CAS_RN: NULL,"(E)-3-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile",CCCS(=O)(=O)/C(=C/NC1=CC2=C(C=C1)OCCO2)/C#N,"InChI=1S/C14H16N2O4S/c1-2-7-21(17,18)12(9-15)10-16-11-3-4-13-14(8-11)20-6-5-19-13/h3-4,8,10,16H,2,5-7H2,1H3/b12-10+",XDJJHQYDZOSLPT-ZRDIBKRKSA-N,C14H16N2O4S,308.0831,-,-,Compound_8620,Spectra_8620
8621,NULL,CAS_RN: NULL,Ethyl 4-(3-oxoisothiazol-2(3H)-yl)benzoate,CCOC(=O)C1=CC=C(C=C1)N2C(=O)C=CS2,"InChI=1S/C12H11NO3S/c1-2-16-12(15)9-3-5-10(6-4-9)13-11(14)7-8-17-13/h3-8H,2H2,1H3",BZBRYBISKLKJCA-UHFFFAOYSA-N,C12H11NO3S,249.0460,-,-,Compound_8621,Spectra_8621
8622,NULL,CAS_RN: NULL,(Z)-2-(Benzylideneamino)-3-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]but-2-enedinitrile,C1=CC=C(C=C1)C=N/C(=C(/C#N)\NCC2=CC=CC=C2SC3=CC=C(C=C3)Cl)/C#N,"InChI=1S/C24H17ClN4S/c25-20-10-12-21(13-11-20)30-24-9-5-4-8-19(24)17-29-23(15-27)22(14-26)28-16-18-6-2-1-3-7-18/h1-13,16,29H,17H2/b23-22-,28-16?",GIUSEFFBIFPHED-OQFWIZOASA-N,C24H17ClN4S,428.0862,-,-,Compound_8622,Spectra_8622
8623,NULL,CAS_RN: NULL,"N'-[(E)-(2-Chlorophenyl)methylene]-4-hydroxy-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbohydrazide",CSC1=C2C(CCCC2=C(S1)C(=O)N/N=C/C3=CC=CC=C3Cl)O,"InChI=1S/C17H17ClN2O2S2/c1-23-17-14-11(6-4-8-13(14)21)15(24-17)16(22)20-19-9-10-5-2-3-7-12(10)18/h2-3,5,7,9,13,21H,4,6,8H2,1H3,(H,20,22)/b19-9+",KMJBFEREWIWTAI-DJKKODMXSA-N,C17H17ClN2O2S2,380.0420,-,-,Compound_8623,Spectra_8623
8624,NULL,CAS_RN: NULL,"N'-{[(4-chloroanilino)carbonyl]oxy}-3-({[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzenecarboximidamide",CN1C(=NN=C1SCC2=CC=CC(=C2)/C(=N\OC(=O)NC3=CC=C(C=C3)Cl)/N)C(F)(F)F,"InChI=1S/C19H16ClF3N6O2S/c1-29-16(19(21,22)23)26-27-17(29)32-10-11-3-2-4-12(9-11)15(24)28-31-18(30)25-14-7-5-13(20)6-8-14/h2-9H,10H2,1H3,(H2,24,28)(H,25,30)",BYRMHMYRDGUILE-UHFFFAOYSA-N,C19H16ClF3N6O2S,484.0696,-,-,Compound_8624,Spectra_8624
8625,NULL,CAS_RN: NULL,(E)-2-Propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile,CCCS(=O)(=O)/C(=C/NC1=CC=CC=N1)/C#N,"InChI=1S/C11H13N3O2S/c1-2-7-17(15,16)10(8-12)9-14-11-5-3-4-6-13-11/h3-6,9H,2,7H2,1H3,(H,13,14)/b10-9+",GUMBAGBSNRZNOT-MDZDMXLPSA-N,C11H13N3O2S,251.0728,-,-,Compound_8625,Spectra_8625
8626,NULL,CAS_RN: NULL,"N,N-Dimethyl-N'-(2-methylsulfanyl-7-phenylpyrazolo[1,5-a][1,3,5]triazin-4-yl)methanimidamide",CN(C)C=NC1=NC(=NC2=CC(=NN21)C3=CC=CC=C3)SC,"InChI=1S/C15H16N6S/c1-20(2)10-16-14-18-15(22-3)17-13-9-12(19-21(13)14)11-7-5-4-6-8-11/h4-10H,1-3H3",GREFPIULCSEALU-UHFFFAOYSA-N,C15H16N6S,312.1157,-,-,Compound_8626,Spectra_8626
8627,NULL,CAS_RN: NULL,4-[(4-Chlorophenyl)hydrazinylidene]-5-cyclopropylpyrazol-3-amine,C1CC1C2=C(C(=NN2)N)N=NC3=CC=C(C=C3)Cl,"InChI=1S/C12H12ClN5/c13-8-3-5-9(6-4-8)15-17-11-10(7-1-2-7)16-18-12(11)14/h3-7H,1-2H2,(H3,14,16,18)",ZBXJKKQONGMFPR-UHFFFAOYSA-N,C12H12ClN5,261.0781,-,-,Compound_8627,Spectra_8627
8628,7149-51-1,CAS_RN: 7149-51-1,2-(Cyclohexylideneamino)cyclohex-1-ene-1-carboxamide,C1CCC(=NC2=C(CCCC2)C(=O)N)CC1,"InChI=1S/C13H20N2O/c14-13(16)11-8-4-5-9-12(11)15-10-6-2-1-3-7-10/h1-9H2,(H2,14,16)",RKLVRQQRPQCYJR-UHFFFAOYSA-N,C13H20N2O,220.1576,DTXSID80290967,DTXSID80290967,Compound_8628,Spectra_8628
8629,NULL,CAS_RN: NULL,"5-(methylamino)-2-phenyl-1,3-oxazole-4-carbonitrile",CNC1=C(N=C(O1)C2=CC=CC=C2)C#N,"InChI=1S/C11H9N3O/c1-13-11-9(7-12)14-10(15-11)8-5-3-2-4-6-8/h2-6,13H,1H3",RPMIUTPEVIZMTL-UHFFFAOYSA-N,C11H9N3O,199.0746,-,-,Compound_8629,Spectra_8629
8630,NULL,CAS_RN: NULL,2-anilino-2-pyridin-3-ylpropanenitrile,CC(C#N)(C1=CN=CC=C1)NC2=CC=CC=C2,"InChI=1S/C14H13N3/c1-14(11-15,12-6-5-9-16-10-12)17-13-7-3-2-4-8-13/h2-10,17H,1H3",HQAJLDUHPSSFDV-UHFFFAOYSA-N,C14H13N3,223.1109,-,-,Compound_8630,Spectra_8630
8631,1214-20-6,CAS_RN: 1214-20-6,2-Methoxy-9H-xanthen-9-one,COC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O,"InChI=1S/C14H10O3/c1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3",DVZCOQQFPCMIPO-UHFFFAOYSA-N,C14H10O3,226.0630,DTXSID10153258,DTXSID10153258,Compound_8631,Spectra_8631
8632,NULL,CAS_RN: NULL,"4-Phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione",C1=CC=C(C=C1)N2C(=NNC2=S)CC3=NNC(=S)N3C4=CC=CC=C4,"InChI=1S/C17H14N6S2/c24-16-20-18-14(22(16)12-7-3-1-4-8-12)11-15-19-21-17(25)23(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,24)(H,21,25)",PWXHHWGVQJHEPU-UHFFFAOYSA-N,C17H14N6S2,366.0721,-,-,Compound_8632,Spectra_8632
8633,1531-80-2,CAS_RN: 1531-80-2,2-(Benzylsulfanyl)benzenecarboxylic acid,C1=CC=C(C=C1)CSC2=CC=CC=C2C(=O)O,"InChI=1S/C14H12O2S/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)",IQMZULGMADGDLC-UHFFFAOYSA-N,C14H12O2S,244.0558,DTXSID20294984,DTXSID20294984,Compound_8633,Spectra_8633
8634,13341-00-9,CAS_RN: 13341-00-9,"1,1'-Biphenyl, 2,2',5,5'-tetramethoxy-4,4'-dimethyl-",CC1=C(C=C(C(=C1)OC)C2=CC(=C(C=C2OC)C)OC)OC,"InChI=1S/C18H22O4/c1-11-7-17(21-5)13(9-15(11)19-3)14-10-16(20-4)12(2)8-18(14)22-6/h7-10H,1-6H3",SIOPNRTXPDDOHV-UHFFFAOYSA-N,C18H22O4,302.1518,DTXSID40384730,DTXSID40384730,Compound_8634,Spectra_8634
8635,NULL,CAS_RN: NULL,cyclohexyl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone,C1CCC(CC1)C(=O)N2CCN(CC2)C(=O)C3=CC=CS3,"InChI=1S/C16H22N2O2S/c19-15(13-5-2-1-3-6-13)17-8-10-18(11-9-17)16(20)14-7-4-12-21-14/h4,7,12-13H,1-3,5-6,8-11H2",GEKPOZYSBMLBMQ-UHFFFAOYSA-N,C16H22N2O2S,306.1402,-,-,Compound_8635,Spectra_8635
8636,NULL,CAS_RN: NULL,"ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylmethylamino)propanoate",CCOC(=O)C(C(F)(F)F)(NCC1=CC=CC=N1)NC(=O)C2=CC=CC=C2Cl,"InChI=1S/C18H17ClF3N3O3/c1-2-28-16(27)17(18(20,21)22,24-11-12-7-5-6-10-23-12)25-15(26)13-8-3-4-9-14(13)19/h3-10,24H,2,11H2,1H3,(H,25,26)",SVDPQSBQIZLVFK-UHFFFAOYSA-N,C18H17ClF3N3O3,415.0911,-,-,Compound_8636,Spectra_8636
8637,13090-99-8,CAS_RN: 13090-99-8,"9,10-Anthracenedione, 1,4-bis(cyclohexylamino)-",C1CCC(CC1)NC2=C3C(=C(C=C2)NC4CCCCC4)C(=O)C5=CC=CC=C5C3=O,"InChI=1S/C26H30N2O2/c29-25-19-13-7-8-14-20(19)26(30)24-22(28-18-11-5-2-6-12-18)16-15-21(23(24)25)27-17-9-3-1-4-10-17/h7-8,13-18,27-28H,1-6,9-12H2",ZTADCQTUHRWJCM-UHFFFAOYSA-N,C26H30N2O2,402.2307,DTXSID60384691,DTXSID60384691,Compound_8637,Spectra_8637
8638,NULL,CAS_RN: NULL,5-[(4-methylphenyl)methylsulfanyl]-4-phenyldithiole-3-thione,CC1=CC=C(C=C1)CSC2=C(C(=S)SS2)C3=CC=CC=C3,"InChI=1S/C17H14S4/c1-12-7-9-13(10-8-12)11-19-17-15(16(18)20-21-17)14-5-3-2-4-6-14/h2-10H,11H2,1H3",OUKCJDWWFQLSIW-UHFFFAOYSA-N,C17H14S4,345.9978,-,-,Compound_8638,Spectra_8638
8639,NULL,CAS_RN: NULL,"4-(3-Methoxyphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine",COC1=CC=C(C=C1)N2C(=CSC2=NCC3=CN=CC=C3)C4=CC(=CC=C4)OC,"InChI=1S/C23H21N3O2S/c1-27-20-10-8-19(9-11-20)26-22(18-6-3-7-21(13-18)28-2)16-29-23(26)25-15-17-5-4-12-24-14-17/h3-14,16H,15H2,1-2H3",VSDBFSFTIQMYPV-UHFFFAOYSA-N,C23H21N3O2S,403.1354,-,-,Compound_8639,Spectra_8639
8640,NULL,CAS_RN: NULL,"2-(Diethylamino)-N-(4-oxo-4H-thieno[3,4-c]chromen-3-yl)acetamide",CCN(CC)CC(=O)NC1=C2C(=CS1)C3=CC=CC=C3OC2=O,"InChI=1S/C17H18N2O3S/c1-3-19(4-2)9-14(20)18-16-15-12(10-23-16)11-7-5-6-8-13(11)22-17(15)21/h5-8,10H,3-4,9H2,1-2H3,(H,18,20)",WHJOKSDRDMWNHE-UHFFFAOYSA-N,C17H18N2O3S,330.1038,-,-,Compound_8640,Spectra_8640
8641,NULL,CAS_RN: NULL,"2-{[4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]acetamide",C=CCN1C(=NN=C1SCC(=O)NC2=NN=C(S2)C3=CC=CS3)C4=CC=CO4,"InChI=1S/C17H14N6O2S3/c1-2-7-23-14(11-5-3-8-25-11)19-22-17(23)27-10-13(24)18-16-21-20-15(28-16)12-6-4-9-26-12/h2-6,8-9H,1,7,10H2,(H,18,21,24)",FHBXGXUFQLQUCI-UHFFFAOYSA-N,C17H14N6O2S3,430.0340,-,-,Compound_8641,Spectra_8641
8642,NULL,CAS_RN: NULL,"3-(4-Methylphenyl)-6-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione",CC1=CC=C(C=C1)N2C(=O)C3=C(NC2=O)SC(=C3)C4=CC=CC=C4,"InChI=1S/C19H14N2O2S/c1-12-7-9-14(10-8-12)21-18(22)15-11-16(13-5-3-2-4-6-13)24-17(15)20-19(21)23/h2-11H,1H3,(H,20,23)",GELYFXAYKMEYIN-UHFFFAOYSA-N,C19H14N2O2S,334.0776,-,-,Compound_8642,Spectra_8642
8643,NULL,CAS_RN: NULL,"4-amino-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine-5-carbonitrile",C1=CC=C(C=C1)CN2C(=NN=C2SC3=NC=C(C(=N3)N)C#N)C4=CC=C(C=C4)Cl,"InChI=1S/C20H14ClN7S/c21-16-8-6-14(7-9-16)18-26-27-20(28(18)12-13-4-2-1-3-5-13)29-19-24-11-15(10-22)17(23)25-19/h1-9,11H,12H2,(H2,23,24,25)",DRHUSZUZYNQHLT-UHFFFAOYSA-N,C20H14ClN7S,419.0720,-,-,Compound_8643,Spectra_8643
8644,NULL,CAS_RN: NULL,"N-({[4-Allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-N'-methylurea",CNC(=O)NC(=O)CSC1=NN=C(N1CC=C)C2=CC=NC=C2,"InChI=1S/C14H16N6O2S/c1-3-8-20-12(10-4-6-16-7-5-10)18-19-14(20)23-9-11(21)17-13(22)15-2/h3-7H,1,8-9H2,2H3,(H2,15,17,21,22)",AMZDMZAIIDWFBT-UHFFFAOYSA-N,C14H16N6O2S,332.1055,-,-,Compound_8644,Spectra_8644
8645,605-43-6,CAS_RN: 605-43-6,"2,7-Dichloroanthraquinone",C1=CC2=C(C=C1Cl)C(=O)C3=C(C2=O)C=CC(=C3)Cl,InChI=1S/C14H6Cl2O2/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6H,HQUNBWGQFXPVES-UHFFFAOYSA-N,C14H6Cl2O2,275.9745,DTXSID60284541,DTXSID60284541,Compound_8645,Spectra_8645
8646,NULL,CAS_RN: NULL,2-morpholin-4-yl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]benzoic acid,C1CN(CCC1C(=O)NC2=CC(=C(C=C2)N3CCOCC3)C(=O)O)C4=NC=CC(=N4)C(F)(F)F,"InChI=1S/C22H24F3N5O4/c23-22(24,25)18-3-6-26-21(28-18)30-7-4-14(5-8-30)19(31)27-15-1-2-17(16(13-15)20(32)33)29-9-11-34-12-10-29/h1-3,6,13-14H,4-5,7-12H2,(H,27,31)(H,32,33)",OKTZLKAKHISTMT-UHFFFAOYSA-N,C22H24F3N5O4,479.1780,-,-,Compound_8646,Spectra_8646
8647,NULL,CAS_RN: NULL,"N-(3,5-Dimethylphenyl)-N'-(6-methoxy-3-pyridinyl)urea",CC1=CC(=CC(=C1)NC(=O)NC2=CN=C(C=C2)OC)C,"InChI=1S/C15H17N3O2/c1-10-6-11(2)8-13(7-10)18-15(19)17-12-4-5-14(20-3)16-9-12/h4-9H,1-3H3,(H2,17,18,19)",BNQVUQSZXQSEBE-UHFFFAOYSA-N,C15H17N3O2,271.1321,-,-,Compound_8647,Spectra_8647
8648,NULL,CAS_RN: NULL,"2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one",CC1=CC(=NO1)CN2C(=O)C3=CC=CC=C3S2(=O)=O,"InChI=1S/C12H10N2O4S/c1-8-6-9(13-18-8)7-14-12(15)10-4-2-3-5-11(10)19(14,16)17/h2-6H,7H2,1H3",ISCBVTHLPPSFNH-UHFFFAOYSA-N,C12H10N2O4S,278.0361,-,-,Compound_8648,Spectra_8648
8649,NULL,CAS_RN: NULL,"6-amino-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide",CC1=NN(C2=NC(=C(C=C12)C(=O)N)N)C3=CC=CC=C3,"InChI=1S/C14H13N5O/c1-8-10-7-11(13(16)20)12(15)17-14(10)19(18-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,15,17)(H2,16,20)",FTCRBMKEFJIWRX-UHFFFAOYSA-N,C14H13N5O,267.1120,-,-,Compound_8649,Spectra_8649
8650,NULL,CAS_RN: NULL,3-(4-chlorophenyl)sulfanyl-3-methyl-1-(4-phenylpiperazin-1-yl)butan-1-one,CC(C)(CC(=O)N1CCN(CC1)C2=CC=CC=C2)SC3=CC=C(C=C3)Cl,"InChI=1S/C21H25ClN2OS/c1-21(2,26-19-10-8-17(22)9-11-19)16-20(25)24-14-12-23(13-15-24)18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3",NUENNBAHUOYBFX-UHFFFAOYSA-N,C21H25ClN2OS,388.1376,-,-,Compound_8650,Spectra_8650
8651,48221-27-8,CAS_RN: 48221-27-8,"1-Propanone, 3-[4-(diphenylmethyl)-1-piperazinyl]-1-phenyl-",C1CN(CCN1CCC(=O)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4,"InChI=1S/C26H28N2O/c29-25(22-10-4-1-5-11-22)16-17-27-18-20-28(21-19-27)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,26H,16-21H2",AVZIJOPNYHUBGV-UHFFFAOYSA-N,C26H28N2O,384.2202,DTXSID80360038,DTXSID80360038,Compound_8651,Spectra_8651
8652,NULL,CAS_RN: NULL,"3-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione",CN1C(=NN=C1SCC2=NNC(=S)N2CC=C)C3=CC=CC=C3,"InChI=1S/C15H16N6S2/c1-3-9-21-12(16-18-14(21)22)10-23-15-19-17-13(20(15)2)11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,18,22)",JJMOLQKDUDIOHL-UHFFFAOYSA-N,C15H16N6S2,344.0878,-,-,Compound_8652,Spectra_8652
8653,NULL,CAS_RN: NULL,"1-benzyl-3-(tert-butyl)-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1H-pyrazole-5-carboxamide",CC1=C(C=C(C=C1)C2=C(SC(=N2)NC(=O)C3=CC(=NN3CC4=CC=CC=C4)C(C)(C)C)C)Cl,"InChI=1S/C26H27ClN4OS/c1-16-11-12-19(13-20(16)27)23-17(2)33-25(28-23)29-24(32)21-14-22(26(3,4)5)30-31(21)15-18-9-7-6-8-10-18/h6-14H,15H2,1-5H3,(H,28,29,32)",WDOXAKQSGRBIBP-UHFFFAOYSA-N,C26H27ClN4OS,478.1594,-,-,Compound_8653,Spectra_8653
8654,NULL,CAS_RN: NULL,1-(2-piperidin-1-ylphenyl)-3-thiophen-2-ylurea,C1CCN(CC1)C2=CC=CC=C2NC(=O)NC3=CC=CS3,"InChI=1S/C16H19N3OS/c20-16(18-15-9-6-12-21-15)17-13-7-2-3-8-14(13)19-10-4-1-5-11-19/h2-3,6-9,12H,1,4-5,10-11H2,(H2,17,18,20)",JDYVNBPPDAQWND-UHFFFAOYSA-N,C16H19N3OS,301.1249,-,-,Compound_8654,Spectra_8654
8655,NULL,CAS_RN: NULL,5-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-morpholin-4-ylphenyl)thiophene-2-sulfonamide,CN1C(=CC(=N1)C2=CC=C(S2)S(=O)(=O)NC3=CC=CC=C3N4CCOCC4)C(F)(F)F,"InChI=1S/C19H19F3N4O3S2/c1-25-17(19(20,21)22)12-14(23-25)16-6-7-18(30-16)31(27,28)24-13-4-2-3-5-15(13)26-8-10-29-11-9-26/h2-7,12,24H,8-11H2,1H3",XRLPVGNGJFGDKB-UHFFFAOYSA-N,C19H19F3N4O3S2,472.0851,-,-,Compound_8655,Spectra_8655
8656,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide",C1COC2=C(O1)C=CC(=C2)NC(=O)C3=CSC(=N3)C4=CC=CS4,"InChI=1S/C16H12N2O3S2/c19-15(11-9-23-16(18-11)14-2-1-7-22-14)17-10-3-4-12-13(8-10)21-6-5-20-12/h1-4,7-9H,5-6H2,(H,17,19)",SBNJUYSMHHWRNF-UHFFFAOYSA-N,C16H12N2O3S2,344.0289,-,-,Compound_8656,Spectra_8656
8657,NULL,CAS_RN: NULL,"2-Methyl-7-(2-thienyl)pyrazolo[1,5-a]pyrimidine",CC1=NN2C(=CC=NC2=C1)C3=CC=CS3,"InChI=1S/C11H9N3S/c1-8-7-11-12-5-4-9(14(11)13-8)10-3-2-6-15-10/h2-7H,1H3",NMBCDIVQGUULSR-UHFFFAOYSA-N,C11H9N3S,215.0517,-,-,Compound_8657,Spectra_8657
8658,NULL,CAS_RN: NULL,5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)anilino]-5-oxo-3-phenylpentanoic acid,COC1=CC=C(C=C1)OC2=C(C=C(C=C2)C(F)(F)F)NC(=O)CC(CC(=O)O)C3=CC=CC=C3,"InChI=1S/C25H22F3NO5/c1-33-19-8-10-20(11-9-19)34-22-12-7-18(25(26,27)28)15-21(22)29-23(30)13-17(14-24(31)32)16-5-3-2-4-6-16/h2-12,15,17H,13-14H2,1H3,(H,29,30)(H,31,32)",UMUXAMJXLBOQNN-UHFFFAOYSA-N,C25H22F3NO5,473.1450,-,-,Compound_8658,Spectra_8658
8659,NULL,CAS_RN: NULL,"1-[2-(2,5-dimethylpyrrol-1-yl)-4-nitrophenyl]-4-methylsulfonylpiperazine",CC1=CC=C(N1C2=C(C=CC(=C2)[N+](=O)[O-])N3CCN(CC3)S(=O)(=O)C)C,"InChI=1S/C17H22N4O4S/c1-13-4-5-14(2)20(13)17-12-15(21(22)23)6-7-16(17)18-8-10-19(11-9-18)26(3,24)25/h4-7,12H,8-11H2,1-3H3",ALWNPBZKFTVANA-UHFFFAOYSA-N,C17H22N4O4S,378.1362,-,-,Compound_8659,Spectra_8659
8660,NULL,CAS_RN: NULL,"N-(1,3-Benzodioxol-5-ylmethyl)-2-(furan-2-ylmethylsulfanyl)acetamide",C1OC2=C(O1)C=C(C=C2)CNC(=O)CSCC3=CC=CO3,"InChI=1S/C15H15NO4S/c17-15(9-21-8-12-2-1-5-18-12)16-7-11-3-4-13-14(6-11)20-10-19-13/h1-6H,7-10H2,(H,16,17)",KPNWEKUIQHZILV-UHFFFAOYSA-N,C15H15NO4S,305.0722,-,-,Compound_8660,Spectra_8660
8661,NULL,CAS_RN: NULL,"N-[2-Hydroxy-3-(4-methoxyphenoxy)propyl]-5-methyl-1,2-oxazole-3-carboxamide",CC1=CC(=NO1)C(=O)NCC(COC2=CC=C(C=C2)OC)O,"InChI=1S/C15H18N2O5/c1-10-7-14(17-22-10)15(19)16-8-11(18)9-21-13-5-3-12(20-2)4-6-13/h3-7,11,18H,8-9H2,1-2H3,(H,16,19)",YVKYZKKTOVKDBH-UHFFFAOYSA-N,C15H18N2O5,306.1216,-,-,Compound_8661,Spectra_8661
8662,NULL,CAS_RN: NULL,"3-(2-Ethylbenzyl)[1,3]oxazolo[4,5-b]pyridin-2(3H)-one",CCC1=CC=CC=C1CN2C3=C(C=CC=N3)OC2=O,"InChI=1S/C15H14N2O2/c1-2-11-6-3-4-7-12(11)10-17-14-13(19-15(17)18)8-5-9-16-14/h3-9H,2,10H2,1H3",XTZVKWCDGUIAAR-UHFFFAOYSA-N,C15H14N2O2,254.1055,-,-,Compound_8662,Spectra_8662
8663,NULL,CAS_RN: NULL,"2,5-Dimethyl-N-(3-methyl-1,2-oxazol-5-yl)furan-3-carboxamide",CC1=CC(=C(O1)C)C(=O)NC2=CC(=NO2)C,"InChI=1S/C11H12N2O3/c1-6-4-10(16-13-6)12-11(14)9-5-7(2)15-8(9)3/h4-5H,1-3H3,(H,12,14)",HMRGFGODYOZJFI-UHFFFAOYSA-N,C11H12N2O3,220.0848,-,-,Compound_8663,Spectra_8663
8664,NULL,CAS_RN: NULL,"3,5-Dimethyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2-oxazole-4-carboxamide",CC1=C(C(=NO1)C)C(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C4=CC=CS4,"InChI=1S/C20H15F3N4O2S/c1-11-18(12(2)29-26-11)19(28)24-13-5-7-14(8-6-13)27-15(16-4-3-9-30-16)10-17(25-27)20(21,22)23/h3-10H,1-2H3,(H,24,28)",KCMKURVVPUDODM-UHFFFAOYSA-N,C20H15F3N4O2S,432.0868,-,-,Compound_8664,Spectra_8664
8665,500025-29-6,CAS_RN: 500025-29-6,"3-(3-Thien-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid",C1=CSC(=C1)C2=NOC(=N2)CCC(=O)O,"InChI=1S/C9H8N2O3S/c12-8(13)4-3-7-10-9(11-14-7)6-2-1-5-15-6/h1-2,5H,3-4H2,(H,12,13)",KXJGVLSBXNIPCO-UHFFFAOYSA-N,C9H8N2O3S,224.0256,-,-,Compound_8665,Spectra_8665
8666,NULL,CAS_RN: NULL,"6-chloro-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole",CN1C(=NN=C1SC2=NC3=C(S2)C=C(C=C3)Cl)CC4=CSC=C4,"InChI=1S/C15H11ClN4S3/c1-20-13(6-9-4-5-21-8-9)18-19-14(20)23-15-17-11-3-2-10(16)7-12(11)22-15/h2-5,7-8H,6H2,1H3",SOESZISSFTVYMC-UHFFFAOYSA-N,C15H11ClN4S3,377.9834,-,-,Compound_8666,Spectra_8666
8667,NULL,CAS_RN: NULL,Methyl 1-methyl-5-[(3-oxo-1H-2-benzofuran-5-yl)sulfamoyl]pyrrole-2-carboxylate,CN1C(=CC=C1S(=O)(=O)NC2=CC3=C(COC3=O)C=C2)C(=O)OC,"InChI=1S/C15H14N2O6S/c1-17-12(15(19)22-2)5-6-13(17)24(20,21)16-10-4-3-9-8-23-14(18)11(9)7-10/h3-7,16H,8H2,1-2H3",YCWSOGWIXPPCRB-UHFFFAOYSA-N,C15H14N2O6S,350.0573,-,-,Compound_8667,Spectra_8667
8668,NULL,CAS_RN: NULL,N-[2-[(3-Chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide,CC1=C(C=NN1C2=CC=CC=C2)C(=O)NC3=CC=CC=C3SCC4=C(C(=CC=C4)Cl)F,"InChI=1S/C24H19ClFN3OS/c1-16-19(14-27-29(16)18-9-3-2-4-10-18)24(30)28-21-12-5-6-13-22(21)31-15-17-8-7-11-20(25)23(17)26/h2-14H,15H2,1H3,(H,28,30)",LCIJCRTXDVVXLG-UHFFFAOYSA-N,C24H19ClFN3OS,451.0921,-,-,Compound_8668,Spectra_8668
8669,NULL,CAS_RN: NULL,"methyl 3-[(1,1-dioxothiolan-3-yl)sulfamoyl]thiophene-2-carboxylate",COC(=O)C1=C(C=CS1)S(=O)(=O)NC2CCS(=O)(=O)C2,"InChI=1S/C10H13NO6S3/c1-17-10(12)9-8(2-4-18-9)20(15,16)11-7-3-5-19(13,14)6-7/h2,4,7,11H,3,5-6H2,1H3",OBDVBPLRNSSBHW-UHFFFAOYSA-N,C10H13NO6S3,338.9905,-,-,Compound_8669,Spectra_8669
8670,NULL,CAS_RN: NULL,2-{[4-hydroxy-6-(methoxymethyl)-2-pyrimidinyl]sulfanyl}-1-morpholino-1-ethanone,COCC1=CC(=O)N=C(N1)SCC(=O)N2CCOCC2,"InChI=1S/C12H17N3O4S/c1-18-7-9-6-10(16)14-12(13-9)20-8-11(17)15-2-4-19-5-3-15/h6H,2-5,7-8H2,1H3,(H,13,14,16)",ZUBLRJYTHUOHPL-UHFFFAOYSA-N,C12H17N3O4S,299.0940,-,-,Compound_8670,Spectra_8670
8671,NULL,CAS_RN: NULL,1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea,C1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)Br)C(F)(F)F,"InChI=1S/C14H10BrF3N2O/c15-12-7-6-10(8-11(12)14(16,17)18)20-13(21)19-9-4-2-1-3-5-9/h1-8H,(H2,19,20,21)",NOARCMXNADDBFX-UHFFFAOYSA-N,C14H10BrF3N2O,357.9929,-,-,Compound_8671,Spectra_8671
8672,NULL,CAS_RN: NULL,"5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid",CC(C)(CC(=O)NC1=CC(=C(C=C1)Br)C(F)(F)F)CC(=O)O,"InChI=1S/C14H15BrF3NO3/c1-13(2,7-12(21)22)6-11(20)19-8-3-4-10(15)9(5-8)14(16,17)18/h3-5H,6-7H2,1-2H3,(H,19,20)(H,21,22)",PQENNNKUMBGKGV-UHFFFAOYSA-N,C14H15BrF3NO3,381.0187,-,-,Compound_8672,Spectra_8672
8673,NULL,CAS_RN: NULL,"methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate",CN1C(=CC=C1S(=O)(=O)N2CCCN(CC2)CC3=CC=CC=C3)C(=O)OC,"InChI=1S/C19H25N3O4S/c1-20-17(19(23)26-2)9-10-18(20)27(24,25)22-12-6-11-21(13-14-22)15-16-7-4-3-5-8-16/h3-5,7-10H,6,11-15H2,1-2H3",GJMSGCMHXPRQAI-UHFFFAOYSA-N,C19H25N3O4S,391.1566,-,-,Compound_8673,Spectra_8673
8674,NULL,CAS_RN: NULL,"N-[4-(4-Fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,2-dimethylpropanamide",CC(C)(C)C(=O)NC1=C(C(=NN1C)C(F)(F)F)C2=CC=C(C=C2)F,"InChI=1S/C16H17F4N3O/c1-15(2,3)14(24)21-13-11(9-5-7-10(17)8-6-9)12(16(18,19)20)22-23(13)4/h5-8H,1-4H3,(H,21,24)",UWHAKEWENARSPP-UHFFFAOYSA-N,C16H17F4N3O,343.1308,-,-,Compound_8674,Spectra_8674
8675,106691-52-5,CAS_RN: 106691-52-5,"Benzenesulfonamide, 4-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-",C1=CC(=CC=C1S(=O)(=O)NC2=C(C=C(C=C2)C(F)(F)F)Cl)Cl,"InChI=1S/C13H8Cl2F3NO2S/c14-9-2-4-10(5-3-9)22(20,21)19-12-6-1-8(7-11(12)15)13(16,17)18/h1-7,19H",QQHGBOTVPDXYJQ-UHFFFAOYSA-N,C13H8Cl2F3NO2S,368.9605,DTXSID60384611,DTXSID60384611,Compound_8675,Spectra_8675
8676,NULL,CAS_RN: NULL,"N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2,1,3-benzoxadiazole-5-carboxamide",C1COC2=C(O1)C=CC(=C2)NC(=O)C3=CC4=NON=C4C=C3,"InChI=1S/C15H11N3O4/c19-15(9-1-3-11-12(7-9)18-22-17-11)16-10-2-4-13-14(8-10)21-6-5-20-13/h1-4,7-8H,5-6H2,(H,16,19)",XGFPBJKIEKGPDT-UHFFFAOYSA-N,C15H11N3O4,297.0750,-,-,Compound_8676,Spectra_8676
8677,NULL,CAS_RN: NULL,"ethyl 4,5-bis(2-methoxyethoxy)-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoate",CCOC(=O)C1=CC(=C(C=C1NS(=O)(=O)C2=CN(C=N2)C)OCCOC)OCCOC,"InChI=1S/C19H27N3O8S/c1-5-28-19(23)14-10-16(29-8-6-26-3)17(30-9-7-27-4)11-15(14)21-31(24,25)18-12-22(2)13-20-18/h10-13,21H,5-9H2,1-4H3",MGMNVEXTNSQUHD-UHFFFAOYSA-N,C19H27N3O8S,457.1519,-,-,Compound_8677,Spectra_8677
8678,NULL,CAS_RN: NULL,2-Hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]chromen-4-one,C1=CC=C2C(=C1)C(=C(C(=O)O2)CC(=O)C3=CC=CC=C3O)O,"InChI=1S/C17H12O5/c18-13-7-3-1-5-10(13)14(19)9-12-16(20)11-6-2-4-8-15(11)22-17(12)21/h1-8,18,20H,9H2",GAHZSGUHHWBTOH-UHFFFAOYSA-N,C17H12O5,296.0685,-,-,Compound_8678,Spectra_8678
8679,NULL,CAS_RN: NULL,1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol,C1CCN(C1)CC(CN2C=CC(=N2)C(F)(F)F)O,"InChI=1S/C11H16F3N3O/c12-11(13,14)10-3-6-17(15-10)8-9(18)7-16-4-1-2-5-16/h3,6,9,18H,1-2,4-5,7-8H2",BITXQCCVUCXHRC-UHFFFAOYSA-N,C11H16F3N3O,263.1245,-,-,Compound_8679,Spectra_8679
8680,NULL,CAS_RN: NULL,"2-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-5-thiophen-2-yl-1,3,4-oxadiazole",C1=CSC(=C1)C2=NN=C(O2)C3=C(N(N=C3)C4=CC=C(C=C4)[N+](=O)[O-])C(F)(F)F,"InChI=1S/C16H8F3N5O3S/c17-16(18,19)13-11(14-21-22-15(27-14)12-2-1-7-28-12)8-20-23(13)9-3-5-10(6-4-9)24(25)26/h1-8H",JUOMPZAPEOUXEM-UHFFFAOYSA-N,C16H8F3N5O3S,407.0300,-,-,Compound_8680,Spectra_8680
8681,NULL,CAS_RN: NULL,"N-[4-[(Thieno[2,3-d]pyrimidin-4-ylamino)sulfamoyl]phenyl]acetamide",CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NNC2=C3C=CSC3=NC=N2,"InChI=1S/C14H13N5O3S2/c1-9(20)17-10-2-4-11(5-3-10)24(21,22)19-18-13-12-6-7-23-14(12)16-8-15-13/h2-8,19H,1H3,(H,17,20)(H,15,16,18)",HPLMIOJDTKVKPA-UHFFFAOYSA-N,C14H13N5O3S2,363.0460,-,-,Compound_8681,Spectra_8681
8682,NULL,CAS_RN: NULL,2-Methyl-4-[(4-methyl-3-thienyl)amino]-4-oxobut-2-enoic acid,CC1=CSC=C1NC(=O)/C=C(\C)/C(=O)O,"InChI=1S/C10H11NO3S/c1-6(10(13)14)3-9(12)11-8-5-15-4-7(8)2/h3-5H,1-2H3,(H,11,12)(H,13,14)/b6-3+",TZVWKLHESIYNQZ-ZZXKWVIFSA-N,C10H11NO3S,225.0460,-,-,Compound_8682,Spectra_8682
8683,NULL,CAS_RN: NULL,S-[4-(Trifluoromethyl)pyrimidin-2-yl] 4-chlorobenzenecarbothioate,C1=CC(=CC=C1C(=O)SC2=NC=CC(=N2)C(F)(F)F)Cl,"InChI=1S/C12H6ClF3N2OS/c13-8-3-1-7(2-4-8)10(19)20-11-17-6-5-9(18-11)12(14,15)16/h1-6H",ZCUUXEHONKWJQR-UHFFFAOYSA-N,C12H6ClF3N2OS,317.9841,-,-,Compound_8683,Spectra_8683
8684,676119-37-2,CAS_RN: 676119-37-2,"3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide",C1=CSC(=C1NC(=O)C(F)(F)F)C(=O)N,"InChI=1S/C7H5F3N2O2S/c8-7(9,10)6(14)12-3-1-2-15-4(3)5(11)13/h1-2H,(H2,11,13)(H,12,14)",MJKPFVGRSJOARU-UHFFFAOYSA-N,C7H5F3N2O2S,238.0024,-,-,Compound_8684,Spectra_8684
8685,NULL,CAS_RN: NULL,"3-Bromo-1H-pyrazolo[5,1-c][1,2,4]benzotriazin-8-one",C1=CC2=C(C=C1O)N3C(=C(C=N3)Br)N=N2,"InChI=1S/C9H5BrN4O/c10-6-4-11-14-8-3-5(15)1-2-7(8)12-13-9(6)14/h1-4,15H",OMRCOTBOGDNZOA-UHFFFAOYSA-N,C9H5BrN4O,263.9647,-,-,Compound_8685,Spectra_8685
8686,NULL,CAS_RN: NULL,"N'-(3-Cyano-4-methyl-2-thienyl)-N,N-dimethylimidoformamide",CC1=CSC(=C1C#N)/N=C/N(C)C,"InChI=1S/C9H11N3S/c1-7-5-13-9(8(7)4-10)11-6-12(2)3/h5-6H,1-3H3/b11-6+",YVQJIPAQSHUQIQ-IZZDOVSWSA-N,C9H11N3S,193.0674,-,-,Compound_8686,Spectra_8686
8687,NULL,CAS_RN: NULL,"5-Amino-9-chloro-2,4-dioxo-3,4-dihydro-2H-chromeno[3,4-c]pyridine-1-carbonitrile",C1=CC2=C(C=C1Cl)C3=C(C(=O)NC(=O)C3=C(O2)N)C#N,"InChI=1S/C13H6ClN3O3/c14-5-1-2-8-6(3-5)9-7(4-15)12(18)17-13(19)10(9)11(16)20-8/h1-3H,16H2,(H,17,18,19)",BCLOFVQUCMOPNV-UHFFFAOYSA-N,C13H6ClN3O3,287.0098,-,-,Compound_8687,Spectra_8687
8688,NULL,CAS_RN: NULL,"Pyrazolo[5,1-c][1,2,4]benzotriazin-8-yl N,N-dimethylcarbamate",CN(C)C(=O)OC1=CC2=C(C=C1)N=NC3=CC=NN32,"InChI=1S/C12H11N5O2/c1-16(2)12(18)19-8-3-4-9-10(7-8)17-11(15-14-9)5-6-13-17/h3-7H,1-2H3",CBEHDZXCPSGRMU-UHFFFAOYSA-N,C12H11N5O2,257.0913,-,-,Compound_8688,Spectra_8688
8689,NULL,CAS_RN: NULL,N-[2-(4-Chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide,CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2SC3=C(C=C(C=C3)Cl)[N+](=O)[O-],"InChI=1S/C20H15ClN2O3S/c1-13-6-8-14(9-7-13)20(24)22-16-4-2-3-5-18(16)27-19-11-10-15(21)12-17(19)23(25)26/h2-12H,1H3,(H,22,24)",DXVQPVBZLUJBHM-UHFFFAOYSA-N,C20H15ClN2O3S,398.0492,-,-,Compound_8689,Spectra_8689
8690,NULL,CAS_RN: NULL,(2-Chlorophenyl)-[3-(2-methoxyphenyl)imino-1-methylidene-2-thia-4-azaspiro[4.5]decan-4-yl]methanone,COC1=CC=CC=C1N=C2N(C3(CCCCC3)C(=C)S2)C(=O)C4=CC=CC=C4Cl,"InChI=1S/C23H23ClN2O2S/c1-16-23(14-8-3-9-15-23)26(21(27)17-10-4-5-11-18(17)24)22(29-16)25-19-12-6-7-13-20(19)28-2/h4-7,10-13H,1,3,8-9,14-15H2,2H3",PXWDBPCYOPFIDX-UHFFFAOYSA-N,C23H23ClN2O2S,426.1169,-,-,Compound_8690,Spectra_8690
8691,NULL,CAS_RN: NULL,"3,4-Dichloro-N-[1-(2,4-dimethylphenyl)ethyl]benzamide",CC1=CC(=C(C=C1)C(C)NC(=O)C2=CC(=C(C=C2)Cl)Cl)C,"InChI=1S/C17H17Cl2NO/c1-10-4-6-14(11(2)8-10)12(3)20-17(21)13-5-7-15(18)16(19)9-13/h4-9,12H,1-3H3,(H,20,21)",ZWPIGVNTTYJSKX-UHFFFAOYSA-N,C17H17Cl2NO,321.0687,-,-,Compound_8691,Spectra_8691
8692,NULL,CAS_RN: NULL,"1-methyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]imidazole",CC1=CC(=C(C(=C1)C)CSC2=NC=CN2C)C,"InChI=1S/C14H18N2S/c1-10-7-11(2)13(12(3)8-10)9-17-14-15-5-6-16(14)4/h5-8H,9H2,1-4H3",UQMLILQOVRSGJM-UHFFFAOYSA-N,C14H18N2S,246.1191,-,-,Compound_8692,Spectra_8692
8693,93-98-1,CAS_RN: 93-98-1,Benzanilide,C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2,"InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)",ZVSKZLHKADLHSD-UHFFFAOYSA-N,C13H11NO,197.0841,DTXSID9059096,DTXSID9059096,Compound_8693,Spectra_8693
8694,NULL,CAS_RN: NULL,methyl 3-[(5-nitrothiophene-3-carbonyl)carbamothioylamino]benzoate,COC(=O)C1=CC(=CC=C1)NC(=S)NC(=O)C2=CSC(=C2)[N+](=O)[O-],"InChI=1S/C14H11N3O5S2/c1-22-13(19)8-3-2-4-10(5-8)15-14(23)16-12(18)9-6-11(17(20)21)24-7-9/h2-7H,1H3,(H2,15,16,18,23)",DCCPIOWYYFEEBW-UHFFFAOYSA-N,C14H11N3O5S2,365.0140,-,-,Compound_8694,Spectra_8694
8695,10442-03-2,CAS_RN: 10442-03-2,"4-Propargylthiomorpholine 1,1-Dioxide",C#CCN1CCS(=O)(=O)CC1,"InChI=1S/C7H11NO2S/c1-2-3-8-4-6-11(9,10)7-5-8/h1H,3-7H2",CZBZIZOYSYHBNM-UHFFFAOYSA-N,C7H11NO2S,173.0510,DTXSID70380442,DTXSID70380442,Compound_8695,Spectra_8695
8696,NULL,CAS_RN: NULL,[6-[(4-Chlorophenyl)carbamoyloxymethyl]pyridin-2-yl]methyl N-(4-chlorophenyl)carbamate,C1=CC(=NC(=C1)COC(=O)NC2=CC=C(C=C2)Cl)COC(=O)NC3=CC=C(C=C3)Cl,"InChI=1S/C21H17Cl2N3O4/c22-14-4-8-16(9-5-14)25-20(27)29-12-18-2-1-3-19(24-18)13-30-21(28)26-17-10-6-15(23)7-11-17/h1-11H,12-13H2,(H,25,27)(H,26,28)",BUQYGEPVLVRVRA-UHFFFAOYSA-N,C21H17Cl2N3O4,445.0596,-,-,Compound_8696,Spectra_8696
8697,NULL,CAS_RN: NULL,3-((2-Chloro-6-fluorobenzyl)sulfanyl)-5-phenyl-2-cyclohexen-1-one,C1C(CC(=O)C=C1SCC2=C(C=CC=C2Cl)F)C3=CC=CC=C3,"InChI=1S/C19H16ClFOS/c20-18-7-4-8-19(21)17(18)12-23-16-10-14(9-15(22)11-16)13-5-2-1-3-6-13/h1-8,11,14H,9-10,12H2",OAEOHIOZXWXIPO-UHFFFAOYSA-N,C19H16ClFOS,346.0594,-,-,Compound_8697,Spectra_8697
8698,26979-06-6,CAS_RN: 26979-06-6,3-Acetyl-4-hydroxy-2(1H)-quinolinone,CC(=O)C1=C(NC2=CC=CC=C2C1=O)O,"InChI=1S/C11H9NO3/c1-6(13)9-10(14)7-4-2-3-5-8(7)12-11(9)15/h2-5H,1H3,(H2,12,14,15)",UTOJPZBVJLHYGO-UHFFFAOYSA-N,C11H9NO3,203.0582,DTXSID00180770,DTXSID00180770,Compound_8698,Spectra_8698
8699,NULL,CAS_RN: NULL,"Methyl N-cyano-N'-[2-(2,2-dichlorocyclopropyl)ethyl]carbamimidothioate",CSC(=NCCC1CC1(Cl)Cl)NC#N,"InChI=1S/C8H11Cl2N3S/c1-14-7(13-5-11)12-3-2-6-4-8(6,9)10/h6H,2-4H2,1H3,(H,12,13)",VILTXCKUOOTIEU-UHFFFAOYSA-N,C8H11Cl2N3S,251.0051,-,-,Compound_8699,Spectra_8699
8700,NULL,CAS_RN: NULL,"5-[5-(2,4-difluorophenyl)furan-2-yl]-1-(2,4-difluorophenyl)sulfonylpyrazole",C1=CC(=C(C=C1F)F)C2=CC=C(O2)C3=CC=NN3S(=O)(=O)C4=C(C=C(C=C4)F)F,"InChI=1S/C19H10F4N2O3S/c20-11-1-3-13(14(22)9-11)17-4-5-18(28-17)16-7-8-24-25(16)29(26,27)19-6-2-12(21)10-15(19)23/h1-10H",DWGJINNJBIYXAY-UHFFFAOYSA-N,C19H10F4N2O3S,422.0348,-,-,Compound_8700,Spectra_8700
8701,NULL,CAS_RN: NULL,N-[2-Fluoro-3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide,C1COCCN1C(=O)NC2=C(C(=CC=C2)NC(=O)N3CCOCC3)F,"InChI=1S/C16H21FN4O4/c17-14-12(18-15(22)20-4-8-24-9-5-20)2-1-3-13(14)19-16(23)21-6-10-25-11-7-21/h1-3H,4-11H2,(H,18,22)(H,19,23)",UDFWCENHQUWSPE-UHFFFAOYSA-N,C16H21FN4O4,352.1547,-,-,Compound_8701,Spectra_8701
8702,NULL,CAS_RN: NULL,Methyl 4-carbamoyl-N-cyanopiperidine-1-carboximidothioate,CSC(=NC#N)N1CCC(CC1)C(=O)N,"InChI=1S/C9H14N4OS/c1-15-9(12-6-10)13-4-2-7(3-5-13)8(11)14/h7H,2-5H2,1H3,(H2,11,14)",KOVDONDOBPSPID-UHFFFAOYSA-N,C9H14N4OS,226.0888,-,-,Compound_8702,Spectra_8702
8703,NULL,CAS_RN: NULL,N'-(2-Pyridin-4-ylethyl)ethanimidamide,CC(=NCCC1=CC=NC=C1)N,"InChI=1S/C9H13N3/c1-8(10)12-7-4-9-2-5-11-6-3-9/h2-3,5-6H,4,7H2,1H3,(H2,10,12)",VLTVFVAFIUGDQI-UHFFFAOYSA-N,C9H13N3,163.1109,-,-,Compound_8703,Spectra_8703
8704,NULL,CAS_RN: NULL,3-(5-Hydroxy-3-phenyl-1H-pyrazol-1-yl)propanenitrile,C1=CC=C(C=C1)C2=CC(=O)N(N2)CCC#N,"InChI=1S/C12H11N3O/c13-7-4-8-15-12(16)9-11(14-15)10-5-2-1-3-6-10/h1-3,5-6,9,14H,4,8H2",FKYHLCXDSXDXRL-UHFFFAOYSA-N,C12H11N3O,213.0902,-,-,Compound_8704,Spectra_8704
8705,NULL,CAS_RN: NULL,"2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine",C1=CC=C(C=C1)S(=O)(=O)N=C(NNC(=O)C2=CC(=CC=C2)Cl)NNC(=O)C3=CC(=CC=C3)Cl,"InChI=1S/C21H17Cl2N5O4S/c22-16-8-4-6-14(12-16)19(29)24-26-21(28-33(31,32)18-10-2-1-3-11-18)27-25-20(30)15-7-5-9-17(23)13-15/h1-13H,(H,24,29)(H,25,30)(H2,26,27,28)",PZWXSWTYZCDBDO-UHFFFAOYSA-N,C21H17Cl2N5O4S,505.0378,-,-,Compound_8705,Spectra_8705
8706,NULL,CAS_RN: NULL,5-amino-3-(4-methoxyphenyl)-5-oxopentanoic acid,COC1=CC=C(C=C1)C(CC(=O)N)CC(=O)O,"InChI=1S/C12H15NO4/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16/h2-5,9H,6-7H2,1H3,(H2,13,14)(H,15,16)",TWOBZOCYRADJOC-UHFFFAOYSA-N,C12H15NO4,237.1001,-,-,Compound_8706,Spectra_8706
8707,NULL,CAS_RN: NULL,(cyclohexylideneamino) 4-(dipropylsulfamoyl)benzoate,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)ON=C2CCCCC2,"InChI=1S/C19H28N2O4S/c1-3-14-21(15-4-2)26(23,24)18-12-10-16(11-13-18)19(22)25-20-17-8-6-5-7-9-17/h10-13H,3-9,14-15H2,1-2H3",ITEARENVTDRZJU-UHFFFAOYSA-N,C19H28N2O4S,380.1770,-,-,Compound_8707,Spectra_8707
8708,4363-41-1,CAS_RN: 4363-41-1,(E)-2-Phenylethenesulfonamide,C1=CC=C(C=C1)/C=C/S(=O)(=O)N,"InChI=1S/C8H9NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)/b7-6+",SHPHBMZZXHFXDF-VOTSOKGWSA-N,C8H9NO2S,183.0354,-,-,Compound_8708,Spectra_8708
8709,NULL,CAS_RN: NULL,"Methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate",COC(=O)/C=C/C1=CN(C(=O)NC1=O)C2C(C(CO2)CO)O,"InChI=1S/C13H16N2O7/c1-21-9(17)3-2-7-4-15(13(20)14-11(7)19)12-10(18)8(5-16)6-22-12/h2-4,8,10,12,16,18H,5-6H2,1H3,(H,14,19,20)/b3-2+",HYYGRKBNRJFJAJ-NSCUHMNNSA-N,C13H16N2O7,312.0958,-,-,Compound_8709,Spectra_8709
8710,NULL,CAS_RN: NULL,3-acetamido-5-ethyladamantane-1-carboxylic acid,CCC12CC3CC(C1)(CC(C3)(C2)NC(=O)C)C(=O)O,"InChI=1S/C15H23NO3/c1-3-13-4-11-5-14(7-13,12(18)19)9-15(6-11,8-13)16-10(2)17/h11H,3-9H2,1-2H3,(H,16,17)(H,18,19)",HPMOYMFFMYKWGN-UHFFFAOYSA-N,C15H23NO3,265.1678,-,-,Compound_8710,Spectra_8710
8711,NULL,CAS_RN: NULL,2-(Benzenesulfonyl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide,CN1C2CCC1CC(C2)NC(=O)CS(=O)(=O)C3=CC=CC=C3,"InChI=1S/C16H22N2O3S/c1-18-13-7-8-14(18)10-12(9-13)17-16(19)11-22(20,21)15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3,(H,17,19)",YFWQISPPCPCIPW-UHFFFAOYSA-N,C16H22N2O3S,322.1351,-,-,Compound_8711,Spectra_8711
8712,39891-12-8,CAS_RN: 39891-12-8,5-Bromo-3-pyridylacetic acid,C1=C(C=NC=C1Br)CC(=O)O,"InChI=1S/C7H6BrNO2/c8-6-1-5(2-7(10)11)3-9-4-6/h1,3-4H,2H2,(H,10,11)",UETIDNDXXGCJCE-UHFFFAOYSA-N,C7H6BrNO2,214.9582,DTXSID50384362,DTXSID50384362,Compound_8712,Spectra_8712
8713,NULL,CAS_RN: NULL,"3,4,5-Triphenyl-6-[(2E)-2-(1-phenylethylidene)hydrazino]pyridazine",C/C(=N\NC1=NN=C(C(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)/C5=CC=CC=C5,"InChI=1S/C30H24N4/c1-22(23-14-6-2-7-15-23)31-33-30-28(25-18-10-4-11-19-25)27(24-16-8-3-9-17-24)29(32-34-30)26-20-12-5-13-21-26/h2-21H,1H3,(H,33,34)/b31-22+",OTYACJKZROBNFJ-DFKUXCBWSA-N,C30H24N4,440.2001,-,-,Compound_8713,Spectra_8713
8714,124-41-4,CAS_RN: 124-41-4,ethyl 2-(2-cyanophenoxy)acetate,CCOC(=O)COC1=CC=CC=C1C#N,"InChI=1S/C11H11NO3/c1-2-14-11(13)8-15-10-6-4-3-5-9(10)7-12/h3-6H,2,8H2,1H3",ORNAPWRLYAJFON-UHFFFAOYSA-N,C11H11NO3,205.0739,DTXSID40384351,DTXSID40384351,Compound_8714,Spectra_8714
8715,NULL,CAS_RN: NULL,2-Benzoyl-3-chloro-1H-phenalen-1-one,C1=CC=C(C=C1)C(=O)C2=C(C3=CC=CC4=C3C(=CC=C4)C2=O)Cl,InChI=1S/C20H11ClO2/c21-18-14-10-4-8-12-9-5-11-15(16(12)14)20(23)17(18)19(22)13-6-2-1-3-7-13/h1-11H,CUTDPQUHPIJCNI-UHFFFAOYSA-N,C20H11ClO2,318.0448,DTXSID30382922,DTXSID30382922,Compound_8715,Spectra_8715
8716,NULL,CAS_RN: NULL,"1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea",C1COCCN1CCCNC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F,"InChI=1S/C16H19F6N3OS/c17-15(18,19)11-8-12(16(20,21)22)10-13(9-11)24-14(27)23-2-1-3-25-4-6-26-7-5-25/h8-10H,1-7H2,(H2,23,24,27)",YUUCBGIVMNSQOC-UHFFFAOYSA-N,C16H19F6N3OS,415.1153,-,-,Compound_8716,Spectra_8716
8717,NULL,CAS_RN: NULL,2-(3-Acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide,CC(=O)NC(=O)CCSC1=CC=CC=C1C(=O)NC(=O)C,"InChI=1S/C14H16N2O4S/c1-9(17)15-13(19)7-8-21-12-6-4-3-5-11(12)14(20)16-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,17,19)(H,16,18,20)",DJALIOOHHCVQKU-UHFFFAOYSA-N,C14H16N2O4S,308.0831,-,-,Compound_8717,Spectra_8717
8718,622-78-6,CAS_RN: 622-78-6,"1H,2H,3H,4H,9H-Pyrido[3,4-b]indole-3-carboxylic acid",C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O,"InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)",FSNCEEGOMTYXKY-UHFFFAOYSA-N,C12H12N2O2,216.0899,-,-,Compound_8718,Spectra_8718
8719,NULL,CAS_RN: NULL,ethyl 4-(pyrrolidine-1-carbothioyl)benzoate,CCOC(=O)C1=CC=C(C=C1)C(=S)N2CCCC2,"InChI=1S/C14H17NO2S/c1-2-17-14(16)12-7-5-11(6-8-12)13(18)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3",SPRCHGQNEBTYGT-UHFFFAOYSA-N,C14H17NO2S,263.0980,-,-,Compound_8719,Spectra_8719
8720,248596-48-7,CAS_RN: 248596-48-7,1-ethyl-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid,CCN1C2=C(C=C(C=C2)OCC=C)C(=O)C=C1C(=O)O,"InChI=1S/C15H15NO4/c1-3-7-20-10-5-6-12-11(8-10)14(17)9-13(15(18)19)16(12)4-2/h3,5-6,8-9H,1,4,7H2,2H3,(H,18,19)",WFBUDHFYCAROCH-UHFFFAOYSA-N,C15H15NO4,273.1001,DTXSID60384277,DTXSID60384277,Compound_8720,Spectra_8720
8721,NULL,CAS_RN: NULL,"2,4-dichloro-5-methylbenzenesulfonamide",CC1=CC(=C(C=C1Cl)Cl)S(=O)(=O)N,"InChI=1S/C7H7Cl2NO2S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,1H3,(H2,10,11,12)",WBEVHKJVBJYFLT-UHFFFAOYSA-N,C7H7Cl2NO2S,238.9575,-,-,Compound_8721,Spectra_8721
8722,NULL,CAS_RN: NULL,"4-chloro-2-(2,4-dichlorophenyl)-5-[(3,3-dimethyl-2-oxoazetidin-1-yl)-methylamino]pyridazin-3-one",CC1(CN(C1=O)N(C)C2=C(C(=O)N(N=C2)C3=C(C=C(C=C3)Cl)Cl)Cl)C,"InChI=1S/C16H15Cl3N4O2/c1-16(2)8-22(15(16)25)21(3)12-7-20-23(14(24)13(12)19)11-5-4-9(17)6-10(11)18/h4-7H,8H2,1-3H3",LKFFPDFMXPXJKX-UHFFFAOYSA-N,C16H15Cl3N4O2,400.0261,-,-,Compound_8722,Spectra_8722
8723,NULL,CAS_RN: NULL,"N'-{3-[(3,4-Dichlorobenzyl)oxy]-2-pyridinyl}-N,N-dimethylimidoformamide",CN(C)/C=N/C1=C(C=CC=N1)OCC2=CC(=C(C=C2)Cl)Cl,"InChI=1S/C15H15Cl2N3O/c1-20(2)10-19-15-14(4-3-7-18-15)21-9-11-5-6-12(16)13(17)8-11/h3-8,10H,9H2,1-2H3/b19-10+",SXVNPFVCAUPIKN-VXLYETTFSA-N,C15H15Cl2N3O,323.0592,-,-,Compound_8723,Spectra_8723
8724,NULL,CAS_RN: NULL,5-(3-nitropyridin-2-yl)sulfanyl-4-phenyldithiole-3-thione,C1=CC=C(C=C1)C2=C(SSC2=S)SC3=C(C=CC=N3)[N+](=O)[O-],InChI=1S/C14H8N2O2S4/c17-16(18)10-7-4-8-15-12(10)20-14-11(13(19)21-22-14)9-5-2-1-3-6-9/h1-8H,NWSTVPMQTBGWNQ-UHFFFAOYSA-N,C14H8N2O2S4,363.9469,-,-,Compound_8724,Spectra_8724
8725,NULL,CAS_RN: NULL,Methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxylate,COC(=O)C1=NN(C(=O)C1)C2=CC=CC(=C2)C(F)(F)F,"InChI=1S/C12H9F3N2O3/c1-20-11(19)9-6-10(18)17(16-9)8-4-2-3-7(5-8)12(13,14)15/h2-5H,6H2,1H3",PAGNGQGKXTWWBA-UHFFFAOYSA-N,C12H9F3N2O3,286.0565,-,-,Compound_8725,Spectra_8725
8726,219866-01-0,CAS_RN: 219866-01-0,6-(4-chloro-2-cyclohexylphenoxy)pyridin-3-amine,C1CCC(CC1)C2=C(C=CC(=C2)Cl)OC3=NC=C(C=C3)N,"InChI=1S/C17H19ClN2O/c18-13-6-8-16(21-17-9-7-14(19)11-20-17)15(10-13)12-4-2-1-3-5-12/h6-12H,1-5,19H2",SCGUDKCEFAZIKN-UHFFFAOYSA-N,C17H19ClN2O,302.1186,DTXSID70384147,DTXSID70384147,Compound_8726,Spectra_8726
8727,NULL,CAS_RN: NULL,[bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate,C1=CC(=CC=C1C(=NOC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)F,InChI=1S/C20H12F3NO2/c21-16-7-1-13(2-8-16)19(14-3-9-17(22)10-4-14)24-26-20(25)15-5-11-18(23)12-6-15/h1-12H,YQDOCIGOVWLRKC-UHFFFAOYSA-N,C20H12F3NO2,355.0820,-,-,Compound_8727,Spectra_8727
8728,175135-22-5,CAS_RN: 175135-22-5,2-(Propylthio)nicotinic acid,CCCSC1=C(C=CC=N1)C(=O)O,"InChI=1S/C9H11NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12)",CSMDLVRDBYKTAH-UHFFFAOYSA-N,C9H11NO2S,197.0510,DTXSID30379074,DTXSID30379074,Compound_8728,Spectra_8728
8729,NULL,CAS_RN: NULL,2-nitro-5-thiomorpholin-4-ylphenol,C1CSCCN1C2=CC(=C(C=C2)[N+](=O)[O-])O,"InChI=1S/C10H12N2O3S/c13-10-7-8(1-2-9(10)12(14)15)11-3-5-16-6-4-11/h1-2,7,13H,3-6H2",WPHUXQNQLFSVOT-UHFFFAOYSA-N,C10H12N2O3S,240.0569,-,-,Compound_8729,Spectra_8729
8730,NULL,CAS_RN: NULL,N2-(4-Bromo-5-methylisoxazol-3-yl)-5-nitro-2-furamide,CC1=C(C(=NO1)NC(=O)C2=CC=C(O2)[N+](=O)[O-])Br,"InChI=1S/C9H6BrN3O5/c1-4-7(10)8(12-18-4)11-9(14)5-2-3-6(17-5)13(15)16/h2-3H,1H3,(H,11,12,14)",ADOWXLLBBLZSCS-UHFFFAOYSA-N,C9H6BrN3O5,314.9491,-,-,Compound_8730,Spectra_8730
8731,NULL,CAS_RN: NULL,(2-Methyl-3-oxobutan-2-yl) N-(2-pyridin-2-ylethyl)carbamate,CC(=O)C(C)(C)OC(=O)NCCC1=CC=CC=N1,"InChI=1S/C13H18N2O3/c1-10(16)13(2,3)18-12(17)15-9-7-11-6-4-5-8-14-11/h4-6,8H,7,9H2,1-3H3,(H,15,17)",UUVRXEKGQCPCEG-UHFFFAOYSA-N,C13H18N2O3,250.1317,-,-,Compound_8731,Spectra_8731
8732,NULL,CAS_RN: NULL,"N-[2-(2,4-Dichlorophenoxy)phenyl]methanesulfonamide",CS(=O)(=O)NC1=CC=CC=C1OC2=C(C=C(C=C2)Cl)Cl,"InChI=1S/C13H11Cl2NO3S/c1-20(17,18)16-11-4-2-3-5-13(11)19-12-7-6-9(14)8-10(12)15/h2-8,16H,1H3",VUDYAQGTRASRSZ-UHFFFAOYSA-N,C13H11Cl2NO3S,330.9837,-,-,Compound_8732,Spectra_8732
8733,NULL,CAS_RN: NULL,"N-(3-Imidazol-1-ylpropyl)-2,6-dimethoxy-3-nitrobenzamide",COC1=C(C(=C(C=C1)[N+](=O)[O-])OC)C(=O)NCCCN2C=CN=C2,"InChI=1S/C15H18N4O5/c1-23-12-5-4-11(19(21)22)14(24-2)13(12)15(20)17-6-3-8-18-9-7-16-10-18/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,20)",MYVOMTWQWVVHBR-UHFFFAOYSA-N,C15H18N4O5,334.1277,-,-,Compound_8733,Spectra_8733
8734,123155-82-8,CAS_RN: 123155-82-8,Decarboxyl Ofloxacin,CC1COC2=C3N1C=CC(=O)C3=CC(=C2N4CCN(CC4)C)F,"InChI=1S/C17H20FN3O2/c1-11-10-23-17-15-12(14(22)3-4-21(11)15)9-13(18)16(17)20-7-5-19(2)6-8-20/h3-4,9,11H,5-8,10H2,1-2H3",XTLCAWXSWVQNHK-UHFFFAOYSA-N,C17H20FN3O2,317.1540,-,-,Compound_8734,Spectra_8734
8735,172617-84-4,CAS_RN: 172617-84-4,N'-(Desmethyl)azithromycin,CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)NC)O)(C)O)C)C)C)O)(C)O,"InChI=1S/C37H70N2O12/c1-14-26-37(10,45)30(41)23(6)39(12)18-19(2)16-35(8,44)32(51-34-28(40)25(38-11)15-20(3)47-34)21(4)29(22(5)33(43)49-26)50-27-17-36(9,46-13)31(42)24(7)48-27/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3/t19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",FZYUKBLYECHAGN-HOQMJRDDSA-N,C37H70N2O12,734.4929,DTXSID30169356,DTXSID30169356,Compound_8735,Spectra_8735
8736,29606-06-2,CAS_RN: 29606-06-2,"5-Pyrimidinemethanol, 2,4-diamino-alpha-(3,4,5-trimethoxyphenyl)-",COC1=CC(=CC(=C1OC)OC)C(C2=CN=C(N=C2N)N)O,"InChI=1S/C14H18N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6,11,19H,1-3H3,(H4,15,16,17,18)",ZQRSRBQVQNNQKD-UHFFFAOYSA-N,C14H18N4O4,306.1328,-,-,Compound_8736,Spectra_8736
8737,83692-81-3,CAS_RN: 83692-81-3,"9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid",CC1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C(=O)O,"InChI=1S/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)",NVKWWNNJFKZNJO-UHFFFAOYSA-N,C13H9F2NO4,281.0500,-,-,Compound_8737,Spectra_8737
8738,NULL,CAS_RN: NULL,HSVIINWFPKEOEQ-UHFFFAOYSA-N,CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)OC,"InChI=1S/C19H22FN3O4/c1-11-10-27-18-15-12(17(24)13(9-23(11)15)19(25)26-3)8-14(20)16(18)22-6-4-21(2)5-7-22/h8-9,11H,4-7,10H2,1-3H3",HSVIINWFPKEOEQ-UHFFFAOYSA-N,C19H22FN3O4,375.1594,-,-,Compound_8738,Spectra_8738
8739,17103-52-5,CAS_RN: 17103-52-5,Isosulfamethoxazole,CC1=NOC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N,"InChI=1S/C10H11N3O3S/c1-7-6-10(16-12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6,13H,11H2,1H3",KBLGZYOVYFTAOB-UHFFFAOYSA-N,C10H11N3O3S,253.0521,-,-,Compound_8739,Spectra_8739
8740,30806-86-1,CAS_RN: 30806-86-1,"5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine",COC1=CC(=CC(=C1OC)OC)C(=O)C2=CN=C(N=C2N)N,"InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18)",GAAPPIKAFNZRLA-UHFFFAOYSA-N,C14H16N4O4,304.1172,-,-,Compound_8740,Spectra_8740
8741,114438-33-4,CAS_RN: 114438-33-4,Sulfamethoxazole hydroxylamine,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO,"InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)",MJAMPGKHIZXVFJ-UHFFFAOYSA-N,C10H11N3O4S,269.0470,DTXSID00150731,DTXSID00150731,Compound_8741,Spectra_8741
8742,82419-52-1,CAS_RN: 82419-52-1,N-Desmethyl ofloxacin,CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCNCC4)F)C(=O)O,"InChI=1S/C17H18FN3O4/c1-9-8-25-16-13-10(15(22)11(17(23)24)7-21(9)13)6-12(18)14(16)20-4-2-19-3-5-20/h6-7,9,19H,2-5,8H2,1H3,(H,23,24)",WKRSSAPQZDHYRV-UHFFFAOYSA-N,C17H18FN3O4,347.1281,-,-,Compound_8742,Spectra_8742
8743,NULL,CAS_RN: NULL,Levofloxacin ethyl ester,CCOC(=O)C1=CN2C(COC3=C2C(=CC(=C3N4CCN(CC4)C)F)C1=O)C,"InChI=1S/C20H24FN3O4/c1-4-27-20(26)14-10-24-12(2)11-28-19-16(24)13(18(14)25)9-15(21)17(19)23-7-5-22(3)6-8-23/h9-10,12H,4-8,11H2,1-3H3",OEHYGCZCGGEXKX-UHFFFAOYSA-N,C20H24FN3O4,389.1751,-,-,Compound_8743,Spectra_8743