CID,Name,SMILES,Exact Mass,Molecular Formula,XlogP,InChI,InChIKey,Synonym
277,Carbamic acid,C(=O)(N)O,61.01637835,CH3NO2,-0.8,"InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)",KXDHJXZQYSOELW-UHFFFAOYSA-N,carbamic acid
444,Bupropion,CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C,239.1076919,C13H18ClNO,3.2,"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,2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
586,Creatine,CN(CC(=O)O)C(=N)N,131.0694766,C4H9N3O2,-1.2,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",CVSVTCORWBXHQV-UHFFFAOYSA-N,2-[carbamimidoyl(methyl)amino]acetic acid
681,Dopamine,C1=CC(=C(C=C1CCN)O)O,153.0789786,C8H11NO2,-1,"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,"4-(2-aminoethyl)benzene-1,2-diol"
727,Lindane,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,287.8600665,C6H6Cl6,3.8,InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,JLYXXMFPNIAWKQ-UHFFFAOYSA-N,"1,2,3,4,5,6-hexachlorocyclohexane"
767,Carbonic acid,C(=O)(O)O,62.00039392,CH2O3,-0.1,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)",BVKZGUZCCUSVTD-UHFFFAOYSA-N,carbonic acid
778,DL-Homocysteine,C(CS)C(C(=O)O)N,135.0353993,C4H9NO2S,-3.4,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)",FFFHZYDWPBMWHY-UHFFFAOYSA-N,2-amino-4-sulfanylbutanoic acid
896,Melatonin,CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC,232.1211778,C13H16N2O2,0.8,"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,N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
996,Phenol,C1=CC=C(C=C1)O,94.04186481,C6H6O,1.5,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",ISWSIDIOOBJBQZ-UHFFFAOYSA-N,phenol
1024,Pyrroloquinoline quinone,C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O,330.0124152,C14H6N2O8,-0.1,"InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)",MMXZSJMASHPLLR-UHFFFAOYSA-N,"4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid"
1054,Pyridoxine,CC1=NC=C(C(=C1O)CO)CO,169.0738932,C8H11NO3,-0.8,"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,"4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol"
1225,"6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine",C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl,329.1182566,C19H20ClNO2,3.9,"InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2",HJWHHQIVUHOBQN-UHFFFAOYSA-N,"9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol"
1242,"2,3,4,5-Tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine",C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3,255.1259288,C16H17NO2,2.5,"InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2",JUDKOGFHZYMDMF-UHFFFAOYSA-N,"5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol"
1388,"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine",CN1CCC(=CC1)C2=CC=CC=C2,173.1204495,C12H15N,2.7,"InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3",PLRACCBDVIHHLZ-UHFFFAOYSA-N,"1-methyl-4-phenyl-3,6-dihydro-2H-pyridine"
1480,"2,4,5-Trichlorophenoxyacetic acid",C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,253.9304272,C8H5Cl3O3,3.3,"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,"2-(2,4,5-trichlorophenoxy)acetic acid"
1576,Methcathinone,CC(C(=O)C1=CC=CC=C1)NC,163.099714,C10H13NO,1.6,"InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3",LPLLVINFLBSFRP-UHFFFAOYSA-N,2-(methylamino)-1-phenylpropan-1-one
1738,Homovanillic acid,COC1=C(C=CC(=C1)CC(=O)O)O,182.0579088,C9H10O4,0.4,"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,2-(4-hydroxy-3-methoxyphenyl)acetic acid
1775,Phenytoin,C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3,252.0898776,C15H12N2O2,2.5,"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,"5,5-diphenylimidazolidine-2,4-dione"
1880,"7,8-Dihydroxyflavone",C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O,254.0579088,C15H10O4,3.3,"InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H",COCYGNDCWFKTMF-UHFFFAOYSA-N,"7,8-dihydroxy-2-phenylchromen-4-one"
1935,Tacrine,C1CCC2=NC3=CC=CC=C3C(=C2C1)N,198.1156985,C13H14N2,2.7,"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,"1,2,3,4-tetrahydroacridin-9-amine"
2130,Amantadine,C1C2CC3CC1CC(C2)(C3)N,151.1360996,C10H17N,2.4,"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,adamantan-1-amine
2157,Amiodarone,CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I,645.0236898,C25H29I2NO3,7.6,"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,"(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone"
2159,Amisulpride,CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC,369.1722271,C17H27N3O4S,1.5,"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,4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
2160,Amitriptyline,CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,277.1830497,C20H23N,5,"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,"N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine"
2162,Amlodipine,CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN,408.1451996,C20H25ClN2O5,3,"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,"3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate"
2170,Amoxapine,C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl,313.0981899,C17H16ClN3O,2.6,"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,"8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine"
2218,Aprindine,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C3=CC=CC=C3,322.240899,C22H30N2,5.2,"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,"N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine"
2230,Arecoline,CN1CCC=C(C1)C(=O)OC,155.0946287,C8H13NO2,0.3,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",HJJPJSXJAXAIPN-UHFFFAOYSA-N,"methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate"
2244,Aspirin,CC(=O)OC1=CC=CC=C1C(=O)O,180.0422587,C9H8O4,1.2,"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,2-acetyloxybenzoic acid
2247,Astemizole,COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F,458.2481899,C28H31FN4O,6,"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,1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine
2256,Atrazine,CCNC1=NC(=NC(=N1)Cl)NC(C)C,215.0937732,C8H14ClN5,2.6,"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,"6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine"
2284,Baclofen,C1=CC(=CC=C1C(CC(=O)O)CN)Cl,213.0556563,C10H12ClNO2,-1,"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,4-amino-3-(4-chlorophenyl)butanoic acid
2327,Benserazide,C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O,257.1011706,C10H15N3O5,-1.3,"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,"2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide"
2381,Biperiden,C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O,311.2249146,C21H29NO,4.3,"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,1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol
2441,Bromazepam,C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3,315.0007249,C14H10BrN3O,1.7,"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,"7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one"
2448,Bromperidol,C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F,419.0896201,C21H23BrFNO2,3.3,"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,4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
2477,Buspirone,C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4,385.2477753,C21H31N5O2,2.6,"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,"8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione"
2519,Caffeine,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,194.0803756,C8H10N4O2,-0.1,"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,"1,3,7-trimethylpurine-2,6-dione"
2520,Verapamil,CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,454.2831577,C27H38N2O4,3.8,"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,"2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile"
2554,Carbamazepine,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,236.094963,C15H12N2O,2.5,"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,benzo[b][1]benzazepine-11-carboxamide
2726,Chlorpromazine,CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,318.0957471,C17H19ClN2S,5.2,"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,"3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine"
2730,Chlorpyrifos,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,348.9262836,C9H11Cl3NO3PS,5.3,"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,"diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane"
2756,Cimetidine,CC1=C(N=CN1)CSCCNC(=NC)NC#N,252.1157153,C10H16N6S,0.4,"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,1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
2769,Cisapride,COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F,465.1830623,C23H29ClFN3O4,3.4,"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,4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
2771,Citalopram,CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,324.1637915,C20H21FN2O,3.2,"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,1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
2802,Clonazepam,C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl,315.0410689,C15H10ClN3O3,2.4,"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,"5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one"
2803,Clonidine,C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl,229.0173527,C9H9Cl2N3,1.6,"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,"N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine"
2912,Cypermethrin,CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,415.0741989,C22H19Cl2NO3,6,"InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3",KAATUXNTWXVJKI-UHFFFAOYSA-N,"[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate"
2995,Desipramine,CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31,266.1782987,C18H22N2,4.9,"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,"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine"
3007,Amphetamine,CC(CC1=CC=CC=C1)N,135.1047994,C9H13N,1.8,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",KWTSXDURSIMDCE-UHFFFAOYSA-N,1-phenylpropan-2-amine
3016,Diazepam,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,284.0716408,C16H13ClN2O,3,"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,"7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one"
3017,Diazinon,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,304.1010498,C12H21N2O3PS,3.8,"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,diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane
3019,Diazoxide,CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl,229.9916759,C8H7ClN2O2S,1.2,"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,"7-chloro-3-methyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide"
3030,Dicamba,COC1=C(C=CC(=C1C(=O)O)Cl)Cl,219.9693995,C8H6Cl2O3,2.2,"InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)",IWEDIXLBFLAXBO-UHFFFAOYSA-N,"3,6-dichloro-2-methoxybenzoic acid"
3039,Dichlorvos,COP(=O)(OC)OC=C(Cl)Cl,219.9459006,C4H7Cl2O4P,1.4,"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3",OEBRKCOSUFCWJD-UHFFFAOYSA-N,"2,2-dichloroethenyl dimethyl phosphate"
3100,Diphenhydramine,CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2,255.1623143,C17H21NO,3.3,"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,"2-benzhydryloxy-N,N-dimethylethanamine"
3117,Disulfiram,CCN(CC)C(=S)SSC(=S)N(CC)CC,296.0509316,C10H20N2S4,3.9,"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,"diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate"
3121,Valproic acid,CCCC(CCC)C(=O)O,144.1150298,C8H16O2,2.8,"InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)",NIJJYAXOARWZEE-UHFFFAOYSA-N,2-propylpentanoic acid
3151,Domperidone,C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O,425.1618528,C22H24ClN5O2,3.9,"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,6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
3152,Donepezil,COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC,379.2147438,C24H29NO3,4.3,"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,"2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one"
3172,"Benzenemethanamine, 2-bromo-N-(2-chloroethyl)-N-ethyl-",CCN(CCCl)CC1=CC=CC=C1Br,275.0076401,C11H15BrClN,3.4,"InChI=1S/C11H15BrClN/c1-2-14(8-7-13)9-10-5-3-4-6-11(10)12/h3-6H,2,7-9H2,1H3",SDJLVPMBBFRBLL-UHFFFAOYSA-N,N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine
3224,Endosulfan,C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,403.816881,C9H6Cl6O3S,3.8,"InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2",RDYMFSUJUZBWLH-UHFFFAOYSA-N,"1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide"
3290,Profenamine,CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31,312.1660195,C19H24N2S,4.8,"InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3",CDOZDBSBBXSXLB-UHFFFAOYSA-N,"N,N-diethyl-1-phenothiazin-10-ylpropan-2-amine"
3291,Ethosuximide,CCC1(CC(=O)NC1=O)C,141.0789786,C7H11NO2,0.4,"InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)",HAPOVYFOVVWLRS-UHFFFAOYSA-N,"3-ethyl-3-methylpyrrolidine-2,5-dione"
3314,Eugenol,COC1=C(C=CC(=C1)CC=C)O,164.0837296,C10H12O2,2,"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,2-methoxy-4-prop-2-enylphenol
3331,Felbamate,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,238.0953569,C11H14N2O4,0.6,"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,(3-carbamoyloxy-2-phenylpropyl) carbamate
3356,Flecainide,C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,414.1378117,C17H20F6N2O3,3.8,"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,"N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide"
3372,Fluphenazine,C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,437.1748678,C22H26F3N3OS,4.4,"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,2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
3386,Fluoxetine,CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F,309.1340488,C17H18F3NO,4,"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,N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
3388,Fluphenazine decanoate,CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,591.310633,C32H44F3N3O2S,9,"InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3",VIQCGTZFEYDQMR-UHFFFAOYSA-N,2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl decanoate
3389,Fluphenazine enanthate,CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,549.2636828,C29H38F3N3O2S,7.4,"InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3",LRWSFOSWNAQHHW-UHFFFAOYSA-N,2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate
3394,Flurbiprofen,CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O,244.0899579,C15H13FO2,4.2,"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,2-(3-fluoro-4-phenylphenyl)propanoic acid
3396,Fluspirilene,C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F,475.243519,C29H31F2N3O,5.6,"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,"8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one"
3446,Gabapentin,C1CCC(CC1)(CC(=O)O)CN,171.1259288,C9H17NO2,-1.1,"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,2-[1-(aminomethyl)cyclohexyl]acetic acid
3559,Haloperidol,C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F,375.1401349,C21H23ClFNO2,3.2,"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,4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
3675,Phenelzine,C1=CC=C(C=C1)CCNN,136.1000484,C8H12N2,1.2,"InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",RMUCZJUITONUFY-UHFFFAOYSA-N,2-phenylethylhydrazine
3715,Indomethacin,CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O,357.0767857,C19H16ClNO4,4.3,"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,2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
3779,Isoproterenol,CC(C)NCC(C1=CC(=C(C=C1)O)O)O,211.1208434,C11H17NO3,-0.6,"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,"4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol"
3878,Lamotrigine,C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N,255.0078507,C9H7Cl2N5,1.4,"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,"6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine"
4058,Meperidine,CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2,247.1572289,C15H21NO2,2.5,"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,ethyl 1-methyl-4-phenylpiperidine-4-carboxylate
4167,Metixene,CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24,309.1551205,C20H23NS,4.9,"InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3",MJFJKKXQDNNUJF-UHFFFAOYSA-N,1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
4168,Metoclopramide,CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl,299.1400547,C14H22ClN3O2,2.6,"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,4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
4184,Mianserin,CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42,264.1626487,C18H20N2,3.4,"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,"5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene"
4205,Mirtazapine,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4,265.1578976,C17H19N3,3.3,"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,"5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene"
4266,Muscimol,C1=C(ONC1=O)CN,114.0429275,C4H6N2O2,-1.4,"InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)",ZJQHPWUVQPJPQT-UHFFFAOYSA-N,"5-(aminomethyl)-1,2-oxazol-3-one"
4485,Nifedipine,CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC,346.1164863,C17H18N2O6,2.2,"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,"dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate"
4543,Nortriptyline,CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,263.1673997,C19H21N,4.5,"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,"N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine"
4601,Orphenadrine,CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C,269.1779644,C18H23NO,3.8,"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,"N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine"
4624,Oxidopamine,C1=C(C(=CC(=C1O)O)O)CCN,169.0738932,C8H11NO3,0.2,"InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2",DIVDFFZHCJEHGG-UHFFFAOYSA-N,"5-(2-aminoethyl)benzene-1,2,4-triol"
4688,Pargyline,CN(CC#C)CC1=CC=CC=C1,159.1047994,C11H13N,2.1,"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,N-benzyl-N-methylprop-2-yn-1-amine
4740,Pentoxifylline,CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C,278.1378905,C13H18N4O3,0.3,"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,"3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione"
4746,Perhexiline,C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3,277.2769501,C19H35N,6.8,"InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2",CYXKNKQEMFBLER-UHFFFAOYSA-N,"2-(2,2-dicyclohexylethyl)piperidine"
4748,Perphenazine,C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO,403.1485109,C21H26ClN3OS,4.2,"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,2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
4775,4-Phenylbutyric acid,C1=CC=C(C=C1)CCCC(=O)O,164.0837296,C10H12O2,2.4,"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,4-phenylbutanoic acid
4790,Phorate,CCOP(=S)(OCC)SCSCC,260.0128285,C7H17O2PS3,3.6,"InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3",BULVZWIRKLYCBC-UHFFFAOYSA-N,diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
4829,Pioglitazone,CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,356.1194633,C19H20N2O3S,3.8,"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,"5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione"
4850,Piribedil,C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4,298.1429759,C16H18N4O2,1.8,"InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2",OQDPVLVUJFGPGQ-UHFFFAOYSA-N,"2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine"
4911,Probenecid,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O,285.1034788,C13H19NO4S,3.2,"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,4-(dipropylsulfamoyl)benzoic acid
4913,Procainamide,CCN(CC)CCNC(=O)C1=CC=C(C=C1)N,235.1684623,C13H21N3O,0.9,"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,4-amino-N-[2-(diethylamino)ethyl]benzamide
4914,Procaine,CCN(CC)CCOC(=O)C1=CC=C(C=C1)N,236.1524779,C13H20N2O2,1.9,"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,2-(diethylamino)ethyl 4-aminobenzoate
4917,Prochlorperazine,CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl,373.1379462,C20H24ClN3S,4.9,"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,2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
4919,Procyclidine,C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O,287.2249146,C19H29NO,4.1,"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,1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol
4932,Propafenone,CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O,341.1990937,C21H27NO3,3.3,"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,1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
4936,Propargite,CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C,350.15518,C19H26O4S,5,"InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3",ZYHMJXZULPZUED-UHFFFAOYSA-N,[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite
4946,Propranolol,CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O,259.1572289,C16H21NO2,3,"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,1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
4991,Pyridostigmine,C[N+]1=CC=CC(=C1)OC(=O)N(C)C,181.0977027,C9H13N2O2+,0.7,"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,"(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate"
5002,Quetiapine,C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42,383.1667478,C21H25N3O2S,2.1,"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,"2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol"
5018,"7-Chloro-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol",CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl,287.1076919,C17H18ClNO,4,"InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3",GOTMKOSCLKVOGG-UHFFFAOYSA-N,"8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol"
5073,Risperidone,CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,410.2118043,C23H27FN4O2,2.7,"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,"3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one"
5095,Ropinirole,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,260.1888634,C16H24N2O,2.7,"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,"4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one"
5213,Silymarin,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,482.1212969,C25H22O10,2.4,"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",SEBFKMXJBCUCAI-UHFFFAOYSA-N,"3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one"
5219,Linsidomine,C1COCCN1[N+]2=CC(=N)O[N-]2,170.0803756,C6H10N4O2,0.6,"InChI=1S/C6H10N4O2/c7-6-5-10(8-12-6)9-1-3-11-4-2-9/h5,7H,1-4H2",FKDHHVKWGRFRTG-UHFFFAOYSA-N,3-morpholin-4-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
5355,Sulpiride,CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC,341.140927,C15H23N3O4S,0.6,"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,N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide
5440,Thiethylperazine,CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C,399.1802894,C22H29N3S2,5.4,"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,2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
5452,Thioridazine,CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC,370.1537403,C21H26N2S2,5.9,"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,10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine
5533,Trazodone,C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl,371.1512881,C19H22ClN5O,2.8,"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,"2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one"
5566,Trifluoperazine,CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,407.1643031,C21H24F3N3S,5,"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,10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
5569,Trifluralin,CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],335.1092906,C13H16F3N3O4,5.3,"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,"2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline"
5572,Trihexyphenidyl,C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O,301.2405646,C20H31NO,4.5,"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,1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol
5593,Tropicamide,CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2,284.1524779,C17H20N2O2,1.5,"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,N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide
5656,Venlafaxine,CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,277.2041791,C17H27NO2,2.9,"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,1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
5734,Zonisamide,C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N,212.0255629,C8H8N2O3S,0.2,"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,"1,2-benzoxazol-3-ylmethanesulfonamide"
5757,Estradiol,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O,272.17763,C18H24O2,4,"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,"(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol"
5761,Lysergide,CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C,323.1997625,C20H25N3O,3,"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,"(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide"
5770,Reserpine,CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,608.2733809,C33H40N2O9,4,"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,"methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate"
5774,"(6R,7R)-8-Oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C[N+]4=CC=CC=C4,416.0738725,C19H18N3O4S2+,1.2,"InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p+1/t15-,18-/m1/s1",CZTQZXZIADLWOZ-CRAIPNDOSA-O,"(6R,7R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
5943,Carbon tetrachloride,C(Cl)(Cl)(Cl)Cl,151.8754108,CCl4,2.8,"InChI=1S/CCl4/c2-1(3,4)5",VZGDMQKNWNREIO-UHFFFAOYSA-N,tetrachloromethane
6005,Apomorphine,CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O,267.1259288,C17H17NO2,2.3,"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/t13-/m1/s1",VMWNQDUVQKEIOC-CYBMUJFWSA-N,"(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol"
6013,Testosterone,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C,288.2089301,C19H28O2,3.3,"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,"(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"
6018,Tetrabenazine,CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC,317.1990937,C19H27NO3,2.9,"InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3",MKJIEFSOBYUXJB-UHFFFAOYSA-N,"9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one"
6047,Levodopa,C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O,197.0688078,C9H11NO4,-2.7,"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,"(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid"
6057,Tyrosine,C1=CC(=CC=C1C[C@@H](C(=O)O)N)O,181.0738932,C9H11NO3,-2.3,"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,(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
6234,Cycloserine,C1[C@H](C(=O)NO1)N,102.0429275,C3H6N2O2,-1.5,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",DYDCUQKUCUHJBH-UWTATZPHSA-N,"(4R)-4-amino-1,2-oxazolidin-3-one"
6253,Cytarabine,C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O,243.0855205,C9H13N3O5,-2.1,"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,"4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one"
6323,Bromomethane,CBr,93.941813,CH3Br,1,InChI=1S/CH3Br/c1-2/h1H3,GZUXJHMPEANEGY-UHFFFAOYSA-N,bromomethane
6328,Iodomethane,CI,141.9279481,CH3I,1.5,InChI=1S/CH3I/c1-2/h1H3,INQOMBQAUSQDDS-UHFFFAOYSA-N,iodomethane
6348,Carbon disulfide,C(=S)=S,75.94414146,CS2,2.1,InChI=1S/CS2/c2-1-3,QGJOPFRUJISHPQ-UHFFFAOYSA-N,NULL
6472,Caramiphen,CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=CC=C2,289.2041791,C18H27NO2,3.9,"InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3",OFAIGZWCDGNZGT-UHFFFAOYSA-N,2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate
6575,Trichloroethylene,C(=C(Cl)Cl)Cl,129.9143832,C2HCl3,2.6,InChI=1S/C2HCl3/c3-1-2(4)5/h1H,XSTXAVWGXDQKEL-UHFFFAOYSA-N,"1,1,2-trichloroethene"
6599,Dimethyldithiocarbamic acid,CN(C)C(=S)S,121.0019907,C3H7NS2,0.9,"InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)",MZGNSEAPZQGJRB-UHFFFAOYSA-N,dimethylcarbamodithioic acid
6636,Fenson,C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)Cl,267.9960926,C12H9ClO3S,3.7,"InChI=1S/C12H9ClO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H",SPJOZZSIXXJYBT-UHFFFAOYSA-N,(4-chlorophenyl) benzenesulfonate
6758,Rotenone,CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC,394.1416384,C23H22O6,4.1,"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,"(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one"
6762,Thiopropazate,CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl,445.1590756,C23H28ClN3O2S,4.8,"InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3",AIUHRQHVWSUTGJ-UHFFFAOYSA-N,2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate
7839,"1,2-Dibromoethane",C(CBr)Br,185.8679759,C2H4Br2,2,InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,PAAZPARNPHGIKF-UHFFFAOYSA-N,"1,2-dibromoethane"
8987,Diethyldithiocarbamic acid,CCN(CC)C(=S)S,149.0332908,C5H11NS2,1.6,"InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)",LMBWSYZSUOEYSN-UHFFFAOYSA-N,diethylcarbamodithioic acid
10281,Thymoquinone,CC1=CC(=O)C(=CC1=O)C(C)C,164.0837296,C10H12O2,2,"InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3",KEQHJBNSCLWCAE-UHFFFAOYSA-N,"2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione"
10836,Methamphetamine,C[C@@H](CC1=CC=CC=C1)NC,149.1204495,C10H15N,2.1,"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,(2S)-N-methyl-1-phenylpropan-2-amine
10964,Malonaldehyde,C(C=O)C=O,72.02112937,C3H4O2,-0.6,"InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2",WSMYVTOQOOLQHP-UHFFFAOYSA-N,propanedial
15910,Chlorothalonil,C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl,263.8815589,C8Cl4N2,2.9,InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,CRQQGFGUEAVUIL-UHFFFAOYSA-N,"2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile"
15939,Paraquat,C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C,186.1156985,C12H14N2+2,1.7,"InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2",INFDPOAKFNIJBF-UHFFFAOYSA-N,1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
16181,Butylate,CCSC(=O)N(CC(C)C)CC(C)C,217.1500351,C11H23NOS,4.2,"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,"S-ethyl N,N-bis(2-methylpropyl)carbamothioate"
16362,Pimozide,C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F,461.227869,C28H29F2N3O,6.3,"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,"3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one"
19493,Parnate,C1[C@H]([C@@H]1N)C2=CC=CC=C2,133.0891494,C9H11N,1.5,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1",AELCINSCMGFISI-DTWKUNHWSA-N,"(1R,2S)-2-phenylcyclopropan-1-amine"
23497,Melevodopa,COC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N,211.0844579,C10H13NO4,-0.2,"InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1",XBBDACCLCFWBSI-ZETCQYMHSA-N,"methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate"
25315,Tofenacin,CC1=CC=CC=C1C(C2=CC=CC=C2)OCCNC,255.1623143,C17H21NO,3.3,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3",PNYKGCPSFKLFKA-UHFFFAOYSA-N,N-methyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine
26757,Selegiline,C[C@H](CC1=CC=CC=C1)N(C)CC#C,187.1360996,C13H17N,2.8,"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,(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
28780,Benomyl,CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,290.1378905,C14H18N4O3,2.1,"InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)",RIOXQFHNBCKOKP-UHFFFAOYSA-N,methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
28864,Lisuride,CCN(CC)C(=O)N[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C,338.2106615,C20H26N4O,2.7,"InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1",BKRGVLQUQGGVSM-KBXCAEBGSA-N,"3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea"
30773,Cyanazine,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,240.0890222,C9H13ClN6,2.2,"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,"2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile"
31101,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,653.2212823,C32H40BrN5O5,3.8,"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,"(6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide"
31378,Fludrocortisone,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F,380.1999022,C21H29FO5,1.7,"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,"(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one"
31703,Doxorubicin,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O,543.1740608,C27H29NO11,1.3,"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,"(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione"
34040,Nicergoline,CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br,483.1157546,C24H26BrN3O3,3.2,"InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1",YSEXMKHXIOCEJA-FVFQAYNVSA-N,"[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate"
34312,Oxcarbazepine,C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N,252.0898776,C15H12N2O2,1.7,"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,5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide
34359,Carbidopa,C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN,226.0953569,C10H14N2O4,-2.2,"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,"(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid"
34870,Amineptine,C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O,337.2041791,C22H27NO2,2.1,"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,"7-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)heptanoic acid"
35370,Zidovudine,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-],267.0967539,C10H13N5O4,0,"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,"1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione"
36314,Paclitaxel,CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C,853.3309553,C47H51NO14,2.5,"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,"[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate"
37542,Ribavirin,C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,244.0807695,C8H12N4O5,-1.8,"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,"1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
38479,Pendimethalin,CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-],281.1375561,C13H19N3O4,5.2,"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,"3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline"
38853,Methyldopa,C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N,211.0844579,C10H13NO4,-1.9,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1",CJCSPKMFHVPWAR-JTQLQIEISA-N,"(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid"
39186,Diltiazem,CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC,414.1613281,C22H26N2O4S,3.1,"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,"[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate"
39484,Cyperquat,C[N+]1=CC=C(C=C1)C2=CC=CC=C2,170.0969744,C12H12N+,2.7,"InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1",FMGYKKMPNATWHP-UHFFFAOYSA-N,1-methyl-4-phenylpyridin-1-ium
40326,Permethrin,CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,390.0789499,C21H20Cl2O3,6.5,"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,"(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate"
42107,Tiapamil,CN(CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC,555.1960586,C26H37NO8S2,3.1,"InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3",ZROUQTNYPCANTN-UHFFFAOYSA-N,"N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine"
43264,"2-Methoxy-5-(2',3',4'-trimethoxyphenyl)tropone",COC1=C(C(=C(C=C1)C2=CC=C(C(=O)C=C2)OC)OC)OC,302.1154237,C17H18O5,2.9,"InChI=1S/C17H18O5/c1-19-14-9-6-11(5-8-13(14)18)12-7-10-15(20-2)17(22-4)16(12)21-3/h5-10H,1-4H3",QIMGSZURBOTPMW-UHFFFAOYSA-N,"2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one"
43815,Paroxetine,C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4,329.1427217,C19H20FNO3,3.5,"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,"(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine"
47576,Nizoral,CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl,530.1487608,C26H28Cl2N4O4,4.3,"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/t23-,26-/m1/s1",XMAYWYJOQHXEEK-ZEQKJWHPSA-N,"1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone"
47811,Pergolide,CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC,314.1816696,C19H26N2S,4.2,"InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1",YEHCICAEULNIGD-MZMPZRCHSA-N,"(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline"
47979,Veralipride,COC1=CC(=CC(=C1OC)C(=O)NCC2CCCN2CC=C)S(=O)(=O)N,383.1514917,C17H25N3O5S,0.8,"InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)",RYJXBGGBZJGVQF-UHFFFAOYSA-N,"2,3-dimethoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-5-sulfamoylbenzamide"
52919,Haloperidol decanoate,CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl,529.2759001,C31H41ClFNO3,7.9,"InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3",GUTXTARXLVFHDK-UHFFFAOYSA-N,[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate
53569,Milacemide,CCCCCNCC(=O)N,144.1262632,C7H16N2O,0.5,"InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)",GJNNXIYZWIZFRH-UHFFFAOYSA-N,2-(pentylamino)acetamide
54456,"1-Methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol",CC1C2=CC(=C(C=C2CCN1)O)O,179.0946287,C10H13NO2,1,"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,"1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol"
54459,Idazoxan,C1CN=C(N1)C2COC3=CC=CC=C3O2,204.0898776,C11H12N2O2,0.7,"InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)",HPMRFMKYPGXPEP-UHFFFAOYSA-N,"2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole"
54562,Quinpirole,CCCN1CCC[C@H]2[C@H]1CC3=C(C2)NN=C3,219.1735477,C13H21N3,2.3,"InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1",FTSUPYGMFAPCFZ-ZWNOBZJWSA-N,"(4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline"
54746,Cabergoline,CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C,451.2947255,C26H37N5O2,3.4,"InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1",KORNTPPJEAJQIU-KJXAQDMKSA-N,"(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide"
55445,3-(1-Propyl-3-piperidinyl)phenol,CCCN1CCCC(C1)C2=CC(=CC=C2)O,219.1623143,C14H21NO,3,"InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3",HTSNFXAICLXZMA-UHFFFAOYSA-N,3-(1-propylpiperidin-3-yl)phenol
57533,Naxagolide,CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O,247.1572289,C15H21NO2,2.4,"InChI=1S/C15H21NO2/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16/h3,5,10,14-15,17H,2,4,6-9H2,1H3/t14-,15-/m1/s1",JCSREICEMHWFAY-HUUCEWRRSA-N,"(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol"
57537,"1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-",CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O,315.1656852,C19H25NOS,4.9,"InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3",KFQYTPMOWPVWEJ-UHFFFAOYSA-N,"6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol"
58144,Indolophenanthridine,CN1CC2=CC=CC=C2[C@H]3[C@H]1CC4=CNC5=CC=CC3=C45,274.1469986,C19H18N2,3.5,"InChI=1S/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3/t17-,19-/m1/s1",WRNKIDLXXXIELU-IEBWSBKVSA-N,"(2R,11R)-10-methyl-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(20),3,5,7,13,16,18-heptaene"
60511,Remacemide,CC(CC1=CC=CC=C1)(C2=CC=CC=C2)NC(=O)CN,268.1575633,C17H20N2O,2.3,"InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)",YSGASDXSLKIKOD-UHFFFAOYSA-N,"2-amino-N-(1,2-diphenylpropan-2-yl)acetamide"
60795,Aripiprazole,C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl,447.1480326,C23H27Cl2N3O2,4.6,"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,"7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one"
61361,Butylphthalide,CCCCC1C2=CC=CC=C2C(=O)O1,190.0993797,C12H14O2,2.8,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",HJXMNVQARNZTEE-UHFFFAOYSA-N,3-butyl-3H-2-benzofuran-1-one
61583,Desmethylprodine,CCC(=O)OC1(CCN(CC1)C)C2=CC=CC=C2,247.1572289,C15H21NO2,2.5,"InChI=1S/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3",BCQMRZRAWHNSBF-UHFFFAOYSA-N,(1-methyl-4-phenylpiperidin-4-yl) propanoate
65359,Oxiglutatione,C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,612.151962,C20H32N6O12S2,-9.1,"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,(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
68617,Sertraline,CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,305.073805,C17H17Cl2N,4.8,"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,"(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine"
68778,Budipine,CC(C)(C)N1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3,293.2143499,C21H27N,5.2,"InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3",QIHLUZAFSSMXHQ-UHFFFAOYSA-N,"1-tert-butyl-4,4-diphenylpiperidine"
68848,Mesulergine,CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C,362.1776468,C18H26N4O2S,1.4,"InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1",JLVHTNZNKOSCNB-YSVLISHTSA-N,"(6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline"
71307,Lazabemide,C1=CC(=NC=C1Cl)C(=O)NCCN,199.0512397,C8H10ClN3O,0.2,"InChI=1S/C8H10ClN3O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10/h1-2,5H,3-4,10H2,(H,11,13)",JZXRLKWWVNUZRB-UHFFFAOYSA-N,N-(2-aminoethyl)-5-chloropyridine-2-carboxamide
72287,Levomepromazine,C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C,328.1609341,C19H24N2OS,4.7,"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/t14-/m1/s1",VRQVVMDWGGWHTJ-CQSZACIVSA-N,"(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine"
72307,Sesamin,C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6,354.1103383,C20H18O6,2.7,"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,"5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole"
77991,Rivastigmine,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,250.168128,C14H22N2O2,2.3,"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,[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
89594,Nicotine,CN1CCC[C@H]1C2=CN=CC=C2,162.1156985,C10H14N2,1.2,"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,3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
91699,Triflumizole,CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2,345.0855744,C15H15ClF3N3O,4,"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",HSMVPDGQOIQYSR-UHFFFAOYSA-N,N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine
92727,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,628.3624707,C37H48N4O5,5.9,"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,"(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide"
98468,"1-Benzyl-1,2,3,4-tetrahydroisoquinoline",C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3,223.1360996,C16H17N,3.3,"InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2",YRYCIFUZSUMAAY-UHFFFAOYSA-N,"1-benzyl-1,2,3,4-tetrahydroisoquinoline"
104850,Rimonabant,CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl,462.0780945,C22H21Cl3N4O,6.5,"InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)",JZCPYUJPEARBJL-UHFFFAOYSA-N,"5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide"
105089,beta-N-Methylamino-L-alanine,CNC[C@@H](C(=O)O)N,118.0742276,C4H10N2O2,-3.8,"InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1",UJVHVMNGOZXSOZ-VKHMYHEASA-N,(2S)-2-amino-3-(methylamino)propanoic acid
115237,Paliperidone,CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,426.206719,C23H27FN4O3,2.2,"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,"3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one"
119570,Pramipexole,CCCN[C@H]1CCC2=C(C1)SC(=N2)N,211.1143183,C10H17N3S,1.9,"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)/t7-/m0/s1",FASDKYOPVNHBLU-ZETCQYMHSA-N,"(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine"
122019,Benzyloxycarbonylphenylalanyl-alanine fluoromethyl ketone,CC(C(=O)CF)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2,386.1641854,C21H23FN2O4,3.3,"InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)",ASXVEBPEZMSPHB-UHFFFAOYSA-N,benzyl N-[1-[(4-fluoro-3-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
122316,N-2-Propynyl-1-indanamine,C#CCNC1CCC2=CC=CC=C12,171.1047994,C12H13N,1.8,"InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2",RUOKEQAAGRXIBM-UHFFFAOYSA-N,"N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine"
126756,"1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine",CC1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N)OCO3,337.1426415,C19H19N3O3,2.7,"InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3",JACAAXNEHGBPOQ-UHFFFAOYSA-N,"1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone"
126941,Methotrexate,CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,454.1713159,C20H22N8O5,-1.8,"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,"(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid"
131682,Safinamide,C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F,302.1430561,C17H19FN2O2,2.2,"InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1",NEMGRZFTLSKBAP-LBPRGKRZSA-N,(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide
156391,Naproxen,C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O,230.0942943,C14H14O3,3.3,"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)/t9-/m0/s1",CMWTZPSULFXXJA-VIFPVBQESA-N,(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
164132,L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,CC(C)(C)C(=O)OC1=C(C=C(C=C1)C[C@@H](C(=O)O)N)O,281.1263227,C14H19NO5,-1.2,"InChI=1S/C14H19NO5/c1-14(2,3)13(19)20-11-5-4-8(7-10(11)16)6-9(15)12(17)18/h4-5,7,9,16H,6,15H2,1-3H3,(H,17,18)/t9-/m0/s1",YEWQCSYEZLTGNS-VIFPVBQESA-N,"(2S)-2-amino-3-[4-(2,2-dimethylpropanoyloxy)-3-hydroxyphenyl]propanoic acid"
167715,N-Propylnorapomorphine,CCCN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O,295.1572289,C19H21NO2,3.2,"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/t15-/m1/s1",BTGAJCKRXPNBFI-OAHLLOKOSA-N,"(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol"
170345,Etilevodopa,CCOC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N,225.100108,C11H15NO4,0.3,"InChI=1S/C11H15NO4/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,13-14H,2,5,12H2,1H3/t8-/m0/s1",NULMGOSOSZBEQL-QMMMGPOBSA-N,"ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate"
176876,Adrogolide,CCCC1=CC2=C(S1)CN[C@H]3[C@H]2C4=CC(=C(C=C4CC3)OC(=O)C)OC(=O)C,399.150429,C22H25NO4S,3.6,"InChI=1S/C22H25NO4S/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18/h8-10,18,22-23H,4-7,11H2,1-3H3/t18-,22+/m1/s1",KTEBZVJGMARTOQ-GCJKJVERSA-N,"[(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] acetate"
219050,Roxindole,C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O,346.2045135,C23H26N2O,4.6,"InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2",HGEYJZMMUGWEOT-UHFFFAOYSA-N,"3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol"
354398,Annonacin,CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,596.4652044,C35H64O7,8.4,"InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1",XNODZYPOIPVPRF-CGWDHHCXSA-N,"(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one"
392622,Ritonavir,CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O,720.3127602,C37H48N6O5S2,6,"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,"1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate"
439744,3-Iodo-L-tyrosine,C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O,306.9705412,C9H10INO3,-1.1,"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,(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
441074,Quinidine,COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O,324.183778,C20H24N2O2,2.9,"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-LHHVKLHASA-N,"(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol"
441921,Ginsenoside Re,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@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O,946.5501158,C48H82O18,1.6,"InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,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",PWAOOJDMFUQOKB-WCZZMFLVSA-N,"(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol"
443951,Terguride,CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C,340.2263116,C20H28N4O,2.5,"InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1",JOAHPSVPXZTVEP-YXJHDRRASA-N,"3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea"
445154,Resveratrol,C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O,228.0786442,C14H12O3,3.1,"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,"5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol"
445580,Docosahexaenoic acid,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O,328.2402303,C22H32O2,6.2,"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,"(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid"
446284,Eicosapentaenoic acid,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O,302.2245802,C20H30O2,5.6,"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,"(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid"
448601,Octreotide,C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O,1018.44048,C49H66N10O10S2,1,"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1",DEQANNDTNATYII-OULOTJBUSA-N,"(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide"
503948,"(2S,4R,9R,14R,19R,21S)-2,21-Dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene",C[C@H]1C2=NC(=CC=C2)[C@@H](N[C@@H]3CCCC[C@H]3NCCN[C@@H]4CCCC[C@H]4N1)C,385.3205463,C23H39N5,2,"InChI=1S/C23H39N5/c1-16-18-12-7-13-19(28-18)17(2)27-23-11-6-4-9-21(23)25-15-14-24-20-8-3-5-10-22(20)26-16/h7,12-13,16-17,20-27H,3-6,8-11,14-15H2,1-2H3/t16-,17-,20+,21+,22+,23+/m0/s1",KTPFAQJXCSBAHF-RRJVNCKPSA-N,"(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene"
637566,Geraniol,CC(=CCC/C(=C/CO)/C)C,154.1357652,C10H18O,2.9,"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+",GLZPCOQZEFWAFX-JXMROGBWSA-N,"(2E)-3,7-dimethylocta-2,6-dien-1-ol"
667467,Chlorprothixene,CN(C)CC/C=C\\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,315.084848,C18H18ClNS,5.2,"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,"(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine"
688272,Levosulpiride,CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC,341.140927,C15H23N3O4S,0.6,"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)/t11-/m0/s1",BGRJTUBHPOOWDU-NSHDSACASA-N,N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide
941361,Flunarizine,C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F,404.2064053,C26H26F2N2,6,"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,1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
941651,Tiotixene,CN1CCN(CC1)CC/C=C\\2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C,443.1701187,C23H29N3O2S2,3.8,"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,"(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide"
969491,Dieldrin,C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,377.8706311,C12H8Cl6O,3.7,"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-",DFBKLUNHFCTMDC-PICURKEMSA-N,"(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene"
969516,Curcumin,COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O,368.1259884,C21H20O6,3.2,"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,"(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione"
1201549,Benztropine,CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4,307.1936144,C21H25NO,4.5,"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/t18-,19+,20?",GIJXKZJWITVLHI-YOFSQIOKSA-N,"(1R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane"
1547484,Cinnarizine,C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4,368.2252489,C26H28N2,5.8,"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-JLHYYAGUSA-N,1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine
3000605,Ethylenebisdithiocarbamic acid,C(CNC(=S)S)NC(=S)S,211.9570312,C4H8N2S4,1.2,"InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)",AWYFNIZYMPNGAI-UHFFFAOYSA-N,2-(dithiocarboxyamino)ethylcarbamodithioic acid
3001858,Metam,CNC(=S)S,106.9863406,C2H5NS2,0.7,"InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)",HYVVJDQGXFXBRZ-UHFFFAOYSA-N,methylcarbamodithioic acid
3025961,2-Methyl-6-(phenylethynyl)pyridine,CC1=NC(=CC=C1)C#CC2=CC=CC=C2,193.0891494,C14H11N,3.3,"InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3",NEWKHUASLBMWRE-UHFFFAOYSA-N,2-methyl-6-(2-phenylethynyl)pyridine
3033637,Nizatidine,CN/C(=C\\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C,331.1136664,C12H21N5O2S2,1.6,"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,"(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine"
3033769,Raclopride,CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O,346.0850979,C15H20Cl2N2O3,2.9,"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,"3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide"
3035842,Immepip,C1CNCCC1CC2=CN=CN2,165.1265975,C9H15N3,0.7,"InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)",MCNGUYXRBCIGOV-UHFFFAOYSA-N,4-(1H-imidazol-5-ylmethyl)piperidine
4369285,BIA-3-335 free base,C1CN(CCN1CCC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])C3=CC=CC(=C3)C(F)(F)F,439.1355054,C20H20F3N3O5,3.7,"InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2",KVIVJQWOYSWCCZ-UHFFFAOYSA-N,"1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one"
4659569,Tolcapone,CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-],273.0637225,C14H11NO5,3.3,"InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3",MIQPIUSUKVNLNT-UHFFFAOYSA-N,"(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone"
5280965,Amphotericin b,C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,923.4878499,C47H73NO17,0,"InChI=1S/C47H73NO17/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)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,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",APKFDSVGJQXUKY-INPOYWNPSA-N,"(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid"
5281004,Pulmicort,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C,430.2355388,C25H34O6,2.5,"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,"(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one"
5281081,Entacapone,CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N,305.1011706,C14H15N3O5,2.1,"InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+",JRURYQJSLYLRLN-BJMVGYQFSA-N,"(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide"
5281233,Crocin,C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\\C,976.3787529,C44H64O24,-2.5,"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,"bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate"
5281647,Mangiferin,C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,422.0849114,C19H18O11,-0.4,"InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1",AEDDIBAIWPIIBD-ZJKJAXBQSA-N,"1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one"
5281771,Echinacoside,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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O,786.2582439,C35H46O20,-2.1,"InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1",FSBUXLDOLNLABB-ISAKITKMSA-N,"[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(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-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate"
5281881,Flupentixol,C1CN(CCN1CC/C=C\\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,434.1639688,C23H25F3N2OS,4.5,"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-DVZOWYKESA-N,2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
5281915,Coenzyme Q10,CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,862.6839114,C59H90O4,19.4,"InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+",ACTIUHUUMQJHFO-UPTCCGCDSA-N,"2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione"
5283344,4-Hydroxynonenal,CCCCCC(/C=C/C=O)O,156.1150298,C9H16O2,1.7,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+",JVJFIQYAHPMBBX-FNORWQNLSA-N,(E)-4-hydroxynon-2-enal
5311037,Istradefylline,CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)C,384.1797553,C20H24N4O4,2.5,"InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+",IQVRBWUUXZMOPW-PKNBQFBNSA-N,"8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione"
5311070,"(6As,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol",C1CC2=CC(=C(C=C2[C@H]3[C@H]1NCC4=CC=CC=C34)O)O,267.1259288,C17H17NO2,2.5,"InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m0/s1",BGOQGUHWXBGXJW-YOEHRIQHSA-N,"(6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol"
5311097,"N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide",CN(C)[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F,351.1746906,C21H22FN3O,3.8,"InChI=1S/C21H22FN3O/c1-25(2)16-8-10-20-18(12-16)17-11-15(7-9-19(17)24-20)23-21(26)13-3-5-14(22)6-4-13/h3-7,9,11,16,24H,8,10,12H2,1-2H3,(H,23,26)/t16-/m1/s1",GKWHICIUSVVNGX-MRXNPFEDSA-N,"N-[(6R)-6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide"
5311507,Zuclopenthixol,C1CN(CCN1CC/C=C\\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO,400.1376119,C22H25ClN2OS,4.3,"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-DVZOWYKESA-N,2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
5321487,Squamosamide,COC1=CC(=CC(=C1O)OC)/C(=C\\C2=CC(=C(C=C2)O)OC)/C(=O)NCCC3=CC=C(C=C3)O,465.1787522,C26H27NO7,4.1,"InChI=1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12+",VEUGFVRUMOLGFJ-UDWIEESQSA-N,"(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide"
5353758,Lannate,C/C(=N\\OC(=O)NC)/SC,162.0462983,C5H10N2O2S,0.6,"InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+",UHXUZOCRWCRNSJ-QPJJXVBHSA-N,methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
5362440,Indinavir,CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5,613.362805,C36H47N5O4,2.8,"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)/t28-,29+,31+,32-,33+/m1/s1",CBVCZFGXHXORBI-PXQQMZJSSA-N,"(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide"
5388993,Leurocristine,CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,824.399644,C46H56N4O10,2.8,"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-/m0/s1",OGWKCGZFUXNPDA-CFWMRBGOSA-N,"methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
5702160,3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-(aminosulfonyl)propanimidamide,C1=C(N=C(S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N,337.044935,C8H15N7O2S3,-0.6,"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,"3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide"
6433106,Neramexane,CC1(CC(CC(C1)(C)N)(C)C)C,169.1830497,C11H23N,2.9,"InChI=1S/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3",OGZQTTHDGQBLBT-UHFFFAOYSA-N,"1,3,3,5,5-pentamethylcyclohexan-1-amine"
6434100,Flupentixol decanoate,CCCCCCCCCC(=O)OCCN1CCN(CC1)CC/C=C/2\\C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,588.299734,C33H43F3N2O2S,9.2,"InChI=1S/C33H43F3N2O2S/c1-2-3-4-5-6-7-8-15-32(39)40-24-23-38-21-19-37(20-22-38)18-11-13-27-28-12-9-10-14-30(28)41-31-17-16-26(25-29(27)31)33(34,35)36/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13+",UIKWDDSLMBHIFT-UVHMKAGCSA-N,2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate
6438627,4OH-Stil-2-O-glu,C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O,406.1263823,C20H22O9,0.1,"InChI=1S/C20H22O9/c21-9-16(26)18(27)19(28)17(10-22)29-20-12(7-14(24)8-15(20)25)4-1-11-2-5-13(23)6-3-11/h1-8,10,16-19,21,23-28H,9H2/b4-1+/t16-,17+,18-,19-/m1/s1",MVLAQMAASMXVFP-GBTPOCJQSA-N,"(2R,3S,4R,5R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5,6-tetrahydroxyhexanal"
6603703,"(1R,3S)-3-(Adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol",C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C34CC5CC(C3)CC(C5)C4,329.1990937,C20H27NO3,3,"InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1",QLJOSZATCBCBDR-DFKUFRTHSA-N,"(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol"
6604796,N-Phenyl-7-(hydroxyimino)cyclopropa(b)chromen-1a-carboxamide,C1[C@H]\\2[C@@]1(OC3=CC=CC=C3/C2=N/O)C(=O)NC4=CC=CC=C4,294.1004423,C17H14N2O3,2.6,"InChI=1S/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)/b19-15-/t13-,17-/m1/s1",FPXPIEZPAXSELW-REIIWYCASA-N,"(1aR,7E,7aR)-7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b]chromene-1a-carboxamide"
6917707,Dadle,C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N,569.2849486,C29H39N5O7,-1.9,"InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1",ZHUJMSMQIPIPTF-IBURTVSXSA-N,(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
6918447,Lergotrile,CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)CC#N,299.1189253,C17H18ClN3,3.3,"InChI=1S/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/t10-,12-,15-/m1/s1",JKAHWGPTNVUTNB-IXPVHAAZSA-N,"2-[(6aR,9S,10aR)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile"
6918525,Pardoprunox,CN1CCN(CC1)C2=CC=CC3=C2OC(=O)N3,233.1164268,C12H15N3O2,1.1,"InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)",YVPUUUDAZYFFQT-UHFFFAOYSA-N,"7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one"
9838389,Nebicapone,C1=CC=C(C=C1)CC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-],273.0637225,C14H11NO5,2.9,"InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2",MRFOLGFFTUGAEB-UHFFFAOYSA-N,"1-(3,4-dihydroxy-5-nitrophenyl)-2-phenylethanone"
9841398,Di-deacetyl adrogolide,CCCC1=CC2=C(S1)CN[C@H]3[C@H]2C4=CC(=C(C=C4CC3)O)O,315.1292997,C18H21NO2S,3.4,"InChI=1S/C18H21NO2S/c1-2-3-11-7-13-17(22-11)9-19-14-5-4-10-6-15(20)16(21)8-12(10)18(13)14/h6-8,14,18-21H,2-5,9H2,1H3/t14-,18+/m1/s1",REHAKLRYABHSQJ-KDOFPFPSSA-N,"(1S,10R)-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol"
9868452,"N-[4-[(3Ar,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-phenylbenzamide",C1[C@@H]2COC3=C([C@H]2CN1CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)C=C(C=C3)C#N,451.2259772,C29H29N3O2,4.8,"InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33)/t25-,27+/m1/s1",QQJHRQZZCNYDMX-VPUSJEBWSA-N,"N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-phenylbenzamide"
9885178,"3-(Methoxymethyl)-7-(4,4,4-trifluorobutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one",COCC1C2CCC3=C(N2C(=O)O1)C=CC(=C3)OCCCC(F)(F)F,359.1344427,C17H20F3NO4,3.6,"InChI=1S/C17H20F3NO4/c1-23-10-15-14-5-3-11-9-12(24-8-2-7-17(18,19)20)4-6-13(11)21(14)16(22)25-15/h4,6,9,14-15H,2-3,5,7-8,10H2,1H3",JRCKGKSHLTZMIE-UHFFFAOYSA-N,"3-(methoxymethyl)-7-(4,4,4-trifluorobutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one"
9901946,Edonerpic,C1C(CN1CCCOCCC2=CC3=C(C=C2)SC=C3)O,291.1292997,C16H21NO2S,2.6,"InChI=1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2",HQNACSFBDBYLJP-UHFFFAOYSA-N,1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol
9936739,"Indeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylic acid, 7-chloro-2,5-dihydro-2-[[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl]-, methyl ester",COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl,527.0707122,C22H17ClF3N3O7,4.8,"InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3",VBCVPMMZEGZULK-UHFFFAOYSA-N,"methyl 7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate"
10057607,Iptakalim,CC(C)C(C)(C)NC(C)C,143.1673997,C9H21N,2.5,"InChI=1S/C9H21N/c1-7(2)9(5,6)10-8(3)4/h7-8,10H,1-6H3",RGWFHCMKBAMWDX-UHFFFAOYSA-N,"2,3-dimethyl-N-propan-2-ylbutan-2-amine"
10117987,Preladenant,COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6,503.2393359,C25H29N9O3,1.9,"InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)",DTYWJKSSUANMHD-UHFFFAOYSA-N,"4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine"
11203271,Perphenazine 4-aminobutyrate,C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCOC(=O)CCCN,488.2012748,C25H33ClN4O2S,4.1,"InChI=1S/C25H33ClN4O2S/c26-20-8-9-24-22(19-20)30(21-5-1-2-6-23(21)33-24)12-4-11-28-13-15-29(16-14-28)17-18-32-25(31)7-3-10-27/h1-2,5-6,8-9,19H,3-4,7,10-18,27H2",BABFYCSPNDKXRI-UHFFFAOYSA-N,2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 4-aminobutanoate
11243969,Saxagliptin,C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N,315.1946771,C18H25N3O2,0.7,"InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1",QGJUIPDUBHWZPV-SGTAVMJGSA-N,"(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile"
11288137,"6-(Dipropylamino)-3,4,5,6,7,8-hexahydronaphthalen-1(2H)-one",CCCN(CCC)C1CCC2=C(C1)CCCC2=O,249.2092645,C16H27NO,3,"InChI=1S/C16H27NO/c1-3-10-17(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)18/h14H,3-12H2,1-2H3",JTYVLKBMXTUORS-UHFFFAOYSA-N,"6-(dipropylamino)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one"
11629084,Salvianolic acid B,C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,718.1533849,C36H30O16,4,"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-PDVBOLEISA-N,"(2R)-2-[(E)-3-[(2R,3R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid"
21917770,Etybenzatropine,CCN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4,321.2092645,C22H27NO,4.8,"InChI=1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3",PHTMLLGDZBZXMW-UHFFFAOYSA-N,3-benzhydryloxy-8-ethyl-8-azabicyclo[3.2.1]octane
21944094,"(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34As)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C\\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC,913.5551416,C51H79NO13,6,"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-KADBNGAOSA-N,"(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
46861897,Nmdpef,COC1=NC2=C(C=C1)N3CC4=C(C3=C2CCNC(=O)C5=CC=CO5)N=CC=C4,374.1378905,C21H18N4O3,2.3,"InChI=1S/C21H18N4O3/c1-27-17-7-6-15-19(24-17)14(8-10-23-21(26)16-5-3-11-28-16)20-18-13(12-25(15)20)4-2-9-22-18/h2-7,9,11H,8,10,12H2,1H3,(H,23,26)",XJIUMLVQBQKCJA-UHFFFAOYSA-N,"N-[2-(5-methoxy-1,6,11-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl)ethyl]furan-2-carboxamide"
54675783,Minocycline,CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C,457.1849002,C23H27N3O7,-0.6,"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/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1",FFTVPQUHLQBXQZ-KVUCHLLUSA-N,"(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide"
70687267,Bornaprinum,CCN(CC)CCCOC(=O)C1(C[C@@H]2CC[C@H]1C2)C3=CC=CC=C3,329.2354792,C21H31NO2,4.7,"InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3/t17-,19+,21?/m1/s1",BDNMABJZSXTKAQ-VCPDFFEISA-N,"3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate"
76957773,Lorajmine,CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5OC(=O)CCl)N3[C@@H]1O)C6=CC=CC=C6N4C,402.1710205,C22H27ClN2O3,3,"InChI=1S/C22H27ClN2O3/c1-3-11-12-8-15-19-22(13-6-4-5-7-14(13)24(19)2)9-16(25(15)21(11)27)18(12)20(22)28-17(26)10-23/h4-7,11-12,15-16,18-21,27H,3,8-10H2,1-2H3/t11-,12-,15-,16-,18-,19-,20+,21+,22+/m0/s1",LAHDERDHXJFFJU-ZWNKPRIXSA-N,"[(1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 2-chloroacetate"
135398661,3-Methyladenine,CN1C=NC(=N)C2=C1N=CN2,149.0701453,C6H7N5,-0.2,"InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9)",ZPBYVFQJHWLTFB-UHFFFAOYSA-N,3-methyl-7H-purin-6-imine
135398737,Clozapine,CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42,326.1298244,C18H19ClN4,3.1,"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,"3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine"
135398745,Olanzapine,CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C,312.1408674,C17H20N4S,2.9,"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,"2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine"