ID1,X1,Compound Name
DB03247,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,Flavin mononucleotide
DB07837,O=C(O)Cc1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1,"[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid"
DB08191,O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1,"4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid"
DB02594,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,2'-Deoxycytidine
DB02452,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,Thymidine 5'-triphosphate
DB03312,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,Brivudine
DB04485,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,Thymidine
DB04472,[N-]=[N+]=NC[C@H](O)c1ccc([N+](=O)[O-])cc1,(R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol
DB03309,O=S(=O)(O)CCNC1CCCCC1,N-cyclohexyltaurine
DB02789,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,Pregnenolone
DB01812,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,"Adenosine 3',5'-diphosphate"
DB01183,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,Naloxone
DB02767,CCCCCCCCCCC[C@@H](O)CC(=O)O,(R)-3-hydroxytetradecanoic acid
DB05475,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,Golotimod
DB08231,CCCCCCCCCCCCCC(=O)O,Myristic acid
DB00924,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,Cyclobenzaprine
DB03017,CCCCCCCCCCCC(=O)O,Lauric acid
DB12010,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC,Fostamatinib
DB01104,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,Sertraline
DB00540,CNCCC=C1c2ccccc2CCc2ccccc21,Nortriptyline
DB00514,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,Dextromethorphan
DB04216,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,Quercetin
DB05552,Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,TG100-115
DB14989,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F,Umbralisib
DB09054,CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,Idelalisib
DB11952,C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,Duvelisib
DB06831,COc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O,2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE
DB12483,COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21,Copanlisib
DB00201,Cn1c(=O)c2c(ncn2C)n(C)c1=O,Caffeine
DB07954,CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21,3-isobutyl-1-methyl-7H-xanthine
DB08811,CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21,Tofisopam
DB02315,Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1,Cyclic GMP
DB06246,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1,Exisulind
DB00157,NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,NADH
DB06894,CCCCCCCCCCCCO,1-Dodecanol
DB00599,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,Thiopental
DB02465,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[P@@](=O)(F)OC,Methoxy arachidonyl fluorophosphonate
DB08400,O=C(O)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
DB14011,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O.CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,Nabiximols
DB08385,O=C(O)N1CCC(Cc2cnc3ccccc3c2)CC1,4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
DB04770,CC[C@H](CO)Nc1nc(OCc2ccccc2)c2ncn(C(C)C)c2n1,"O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL"
DB04776,CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1,(2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol
DB03909,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O,"Adenosine-5'-[Beta, Gamma-Methylene]Triphosphate"
DB00561,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,Doxapram
DB00738,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1,Pentamidine
DB01752,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,S-adenosyl-L-homocysteine
DB00171,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,ATP
DB00495,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,Zidovudine
DB07037,NC[C@H](O)CNc1ccc([N+](=O)[O-])c2cccnc12,(2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL
DB07213,OCc1n[nH]nc1-c1ccc2c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)n[nH]c2c1,"(5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL"
DB08393,OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,"2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL"
DB06876,CN1CCN(c2ccc(-c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3)cc2)CC1,"N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE"
DB08779,CSc1nc(O)c(Cc2cccs2)[nH]1,2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol
DB07243,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ncccc13)C2,"(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE"
DB07648,OC[C@H](O)CNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12,"(2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL"
DB07653,O=C(O)CNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,"N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE"
DB07025,NCC1CCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1,3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE
DB08777,O=c1[nH]cnc2sc3c(c12)CCCC3,"5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE"
DB07228,COc1ccc(Cl)cc1NC(=O)Nc1cncc(O[C@@H](C)CN(C)C)n1,1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA
DB07314,COc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl,"1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA"
DB08774,NC[C@H]1CN(c2c(-c3ccccc3)cnc3[nH]ncc23)CCO1,"1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine"
DB07038,O=C(O)c1ccccc1NC1CCCCC1,2-(cyclohexylamino)benzoic acid
DB08776,CC(=O)Nc1nc2c(s1)C(=O)NCCC2,"N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE"
DB08780,c1nc(N2CCOCC2)c2nc[nH]c2n1,6-MORPHOLIN-4-YL-9H-PURINE
DB07078,COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)ccc1O,"(3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE"
DB08683,O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1CC[C@@H]3O1,"REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE"
DB07034,O=C(O)COc1ccc2c(c1)C(=NO)c1cc(OCC(=O)O)ccc1-2,"2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID"
DB07320,C[C@H]1CC[C@@H](NCc2ccc3c(c2)Cc2c(-c4ccc(C(=O)O)cc4)n[nH]c2-3)CC1,"4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID"
DB07959,c1ccc2[nH]c(-c3n[nH]c4ccccc34)nc2c1,3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE
DB06486,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,Enzastaurin
DB08392,COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1,"2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL"
DB07655,OCCNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12,"3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE"
DB12611,Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1,PF-477736
DB07075,N#Cc1ccc2c(-c3cc4cc(CN5CCC(CN)CC5)ccc4[nH]3)n[nH]c2c1,3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE
DB07654,CN(CCO)c1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,"(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC"
DB07336,COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)ccc1O,4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL
DB08781,NC[C@H]1CN(c2c(Br)cnc3[nH]ncc23)CCO1,"1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE"
DB06852,O=c1[nH]c2ccc(Cl)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1,CHIR-124
DB07647,C[C@@H](O)CNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12,"(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL"
DB08778,CC(C)(C)Nc1nc(N)c(C(=O)c2ccccc2)s1,"[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone"
DB12284,O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1,LY-2608204
DB12008,COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,Prexasertib
DB07158,CCn1c(=O)c2c(C)n[nH]c2c2ccccc21,"5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE"
DB07311,O=C1Nc2cncc(n2)OCCCCCOc2ccc(Cl)cc2N1,"18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE"
DB01567,CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,Fludiazepam
DB00480,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,Lenalidomide
DB11582,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2,Thiocolchicoside
DB00159,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,Icosapent
DB02930,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O,Adenosine 5'-[gamma-thio]triphosphate
DB00143,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,Glutathione
DB06521,Cc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1O[C@H](Cc1ccccc1)C(=O)O,Ertiprotafib
DB00945,CC(=O)Oc1ccccc1C(=O)O,Acetylsalicylic acid
DB00995,CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O,Auranofin
DB14006,C[N+](C)(C)CCO.O=C([O-])c1ccccc1O,Choline salicylate
DB08065,c1ccc2[nH]c(-c3cc[nH]n3)nc2c1,2-(1H-pyrazol-3-yl)-1H-benzimidazole
DB08066,O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1,N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
DB05220,COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,Alisertib
DB13061,O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,MLN8054
DB07362,Cn1ncc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)c21,"1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea"
DB07545,O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1,N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
DB06134,O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,SNS-314
DB12556,O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1,MK-5108
DB07186,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cn(C(=O)Cc5cccs5)cc34)cc2)CC1,"4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE"
DB06347,Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1,Cenisertib
DB07266,CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C,AKI-001
DB05169,OC(=NC1CC1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1,AT9283
DB07360,O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,"1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea"
DB07801,CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1,N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide
DB11942,O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,Selinexor
DB07604,CC(=O)C1=C(O)N2[C@H](C1=O)[C@H]1c3c[nH]c4cccc(c34)C[C@H]1C2(C)C,"(6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE"
DB04638,CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O,"2,5-di-tert-butylhydroquinone"
DB08235,Cc1[nH]c2ccccc2c1CCNC(=O)c1cccs1,N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
DB08236,O=C1CS[C@@H](c2cccc(Br)c2)N1c1cc(Cl)ccc1O,"(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one"
DB00114,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,Pyridoxal phosphate
DB02546,O=C(CCCCCCC(=O)Nc1ccccc1)NO,Vorinostat
DB05223,CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,Pracinostat
DB11830,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,Mocetinostat
DB02142,Cc1ncc(COP(=O)(O)O)c(CN)c1O,Pyridoxamine-5'-Phosphate
DB02635,CC[C@H](C)[C@@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O,N-[O-Phosphono-Pyridoxyl]-Isoleucine
DB04115,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,Berberine
DB00206,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,Reserpine
DB16737,CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1,MM3122
DB09019,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,Bromhexine
DB13729,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1,Camostat
DB00454,CCOC(=O)C1(c2ccccc2)CCN(C)CC1,Meperidine
DB01173,Cc1ccccc1C(OCCN(C)C)c1ccccc1,Orphenadrine
DB01520,c1csc(C2(N3CCCCC3)CCCCC2)c1,Tenocyclidine
DB11672,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,Curcumin
DB14635,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OS(=O)(=O)O)c(OC)c2)ccc1O,Curcumin sulfate
DB05737,CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1,Varespladib methyl
DB01436,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,Alfacalcidol
DB01946,Cn1cc(C2=C(c3cn(CCCN)c4ccccc34)C(=O)NC2=O)c2ccccc21,Bisindolylmaleimide VIII
DB01863,O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,"Inositol 1,3,4,5-Tetrakisphosphate"
DB03777,CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,Bisindolylmaleimide I
DB07132,C[C@H](C1=c2cc(NC(N)=O)ccc2=NC1=O)c1ccc[nH]1,1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA
DB07300,COCCOc1cc2ncc3c(N)nc(-n4ccnc4)cc3c2cc1OC,"2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine"
DB02010,CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,Staurosporine
DB07033,C[C@H](C1=c2cc(O)ccc2=NC1=O)c1ccc[nH]1,5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE
DB07457,NCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,"3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE"
DB07456,CN1CCC[C@@H]1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,"3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidinyl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione"
DB01933,CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O,7-Hydroxystaurosporine
DB06932,COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC,"10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine"
DB00482,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,Celecoxib
DB15406,C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12,GLPG-0974
DB00257,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,Clotrimazole
DB00468,C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,Quinine
DB00755,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,Tretinoin
DB13083,CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1,Talarozole
DB00199,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,Erythromycin
DB06587,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC,Mitemcinal
DB07125,CC[C@H](CO)Nc1ccc2ncc(-c3ccc(C(=O)O)cc3)n2n1,"4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid"
DB04716,CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1,"2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one"
DB07242,CN1CCC2(CC1)NC(=O)c1c(c3ccc(Cl)c(Cl)c3n1C)[C@H]2C#N,"(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile"
DB04953,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N,Ezogabine
DB00939,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,Meclofenamic acid
DB00321,CN(C)CCC=C1c2ccccc2CCc2ccccc21,Amitriptyline
DB00909,NS(=O)(=O)Cc1noc2ccccc12,Zonisamide
DB00562,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,Benzthiazide
DB00774,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,Hydroflumethiazide
DB08846,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,Ellagic acid
DB00819,CC(=O)Nc1nnc(S(N)(=O)=O)s1,Acetazolamide
DB11951,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1,Lemborexant
DB15031,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,Daridorexant
DB09034,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1,Suvorexant
DB03344,O=P(O)(O)O[C@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O,"Inositol-(1,3,4,5,6)-Pentakisphosphate"
DB02383,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,Tolrestat
DB08772,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12,Zopolrestat
DB02021,NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,Fidarestat
DB03461,NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,Nicotinamide adenine dinucleotide phosphate
DB00605,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,Sulindac
DB16446,Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1,Vafidemstat
DB00132,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,alpha-Linolenic acid
DB00412,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,Rosiglitazone
DB00197,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,Troglitazone
DB00428,CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O,Streptozocin
DB02547,C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,Guanosine-5'-Diphosphate-Rhamnose
DB04315,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Guanosine-5'-Diphosphate
DB07061,Cc1ccc2c(c1)c1c(n2C[C@@H](O)CNC2CCCCC2)CCCC1,"1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL"
DB02180,CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,Myristoyl-Coa
DB02271,CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,S-(2-oxo)pentadecylcoa
DB07838,O=C1/C(=C/c2cccc([N+](=O)[O-])c2O)SC(=S)N1Cc1ccccc1,(Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE
DB00210,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,Adapalene
DB04824,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,Phenolphthalein
DB04552,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,Niflumic acid
DB15035,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,Zanubrutinib
DB07162,CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc3[nH]nc(N)c3c2)cc1,4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide
DB14973,CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1,Abrocitinib
DB08895,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,Tofacitinib
DB12500,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,Fedratinib
DB07161,Nc1n[nH]c2ccc(-c3ccccc3)cc12,5-phenyl-1H-indazol-3-amine
DB11697,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,Pacritinib
DB11817,CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,Baricitinib
DB08877,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,Ruxolitinib
DB15822,CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,Pralsetinib
DB08067,O=C(Nc1c[nH]nc1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)NC1CC1,4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM
DB11986,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,Entrectinib
DB01103,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,Quinacrine
DB07614,c1ccc(-c2ncc(-c3cc[nH]n3)s2)cc1,"PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE"
DB07613,c1ccc(-c2cc(-c3cc[nH]n3)on2)cc1,3-phenyl-5-(1H-pyrazol-3-yl)isoxazole
DB08790,O=C(O)c1cnn(-c2ccccc2)c1,1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
DB07917,c1ccc(C(OC2CCN(CCCc3nnn[nH]3)CC2)c2ccccc2)cc1,4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE
DB08695,O=[N+]([O-])c1ccc(-c2cc[nH]n2)cc1,3-(4-nitrophenyl)-1H-pyrazole
DB07616,Cc1cc(-c2csc(Nc3ccc(C(=O)O)c(O)c3)n2)ccc1F,"4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid"
DB07615,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,Tranilast
DB01897,O=c1[nH][nH]c(=O)c2cc(-[n+]3nc(/C=C/c4ccccc4)nn3-c3nc4ccccc4s3)ccc12,2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride
DB08313,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,Nocodazole
DB00786,CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C,Marimastat
DB08271,COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1,N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID
DB02869,N[C@H](C=CS(=O)(=O)c1ccccc1)CCc1ccccc1,3-amino-5-phenylpentane
DB00138,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,Cystine
DB08162,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,Fasudil
DB08756,C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1,Y-27632
DB13931,Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1,Netarsudil
DB16703,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,Belumosudil
DB13165,C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12,Ripasudil
DB00466,C=C(C)[C@@H]1C2OC(=O)C1[C@]1(O)CC3O[C@]34C(=O)O[C@H]2[C@]14C.CC(C)(O)[C@@H]1C2OC(=O)C1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,Picrotoxin
DB09061,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O,Cannabidiol
DB08818,CC(=O)N[C@@H]1C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](OC2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O)O[C@@H]1C(=O)O,Hyaluronic acid
DB11093,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2],Calcium citrate
DB11348,O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2],Calcium Phosphate
DB01969,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F,Trifluoroacetonyl coenzyme A
DB03182,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCC[C@@H](F)C(=O)O,alpha-Fluoro-carboxymethyldethia coenzyme A complex
DB04230,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCC[N+](=O)[O-],Nitromethyldethia coenzyme A
DB01992,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS,Coenzyme A
DB04272,O=C(O)CC(O)(CC(=O)O)C(=O)O,Citric acid
DB07382,c1cc(Nc2cc(C3CC3)n[nH]2)nc(Nc2ccc3[nH]cnc3c2)n1,"N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine"
DB12582,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,Piperine
DB00783,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,Estradiol
DB01138,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,Sulfinpyrazone
DB01039,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,Fenofibrate
DB00682,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,Warfarin
DB14649,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,Dexamethasone acetate
DB01393,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,Bezafibrate
DB01045,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,Rifampicin
DB00754,CCN1C(=O)NC(c2ccccc2)C1=O,Ethotoin
DB14002,CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,D-alpha-Tocopherol acetate
DB01220,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,Rifaximin
DB02709,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,Resveratrol
DB04468,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,Afimoxifene
DB14001,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,alpha-Tocopherol succinate
DB01229,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,Paclitaxel
DB00834,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,Mifepristone
DB13954,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,Estradiol cypionate
DB00421,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12,Spironolactone
DB01068,O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,Clonazepam
DB00499,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,Flutamide
DB05928,CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,Dovitinib
DB01026,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,Ketoconazole
DB07080,O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,TO-901317
DB01174,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,Phenobarbital
DB01645,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,Genistein
DB08864,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,Rilpivirine
DB00675,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,Tamoxifen
DB00564,NC(=O)N1c2ccccc2C=Cc2ccccc21,Carbamazepine
DB13956,CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,Estradiol valerate
DB00252,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,Phenytoin
DB01234,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,Dexamethasone
DB13955,CCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCCCCC)CC[C@@H]12,Estradiol dienanthate
DB00163,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,Vitamin E
DB00849,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,Methylphenobarbital
DB04930,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,Permethrin
DB00312,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,Pentobarbital
DB00532,CCC1(c2ccccc2)NC(=O)N(C)C1=O,Mephenytoin
DB01892,CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O,Hyperforin
DB00255,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,Diethylstilbestrol
DB13952,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,Estradiol acetate
DB01115,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],Nifedipine
DB01110,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,Miconazole
DB13953,C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,Estradiol benzoate
DB01248,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,Docetaxel
DB00977,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,Ethinylestradiol
DB13179,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,Troleandomycin
DB13873,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,Fenofibric acid
DB07931,CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,Hexestrol
DB01127,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,Econazole
DB00530,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,Erlotinib
DB06777,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,Chenodeoxycholic acid
DB00531,O=P1(N(CCCl)CCCl)NCCCO1,Cyclophosphamide
DB01708,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,Prasterone
DB00503,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,Ritonavir
DB08604,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,Triclosan
DB04466,CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC,SR12813
DB01181,O=P1(NCCCl)OCCCN1CCCl,Ifosfamide
DB00239,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,Oxiconazole
DB14017,C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C,H3B-8800
DB11755,CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,Tetrahydrocannabivarin
DB14050,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O,Cannabidivarin
DB11148,CCCCOC(=O)c1ccc(N)cc1,Butamben
DB01727,O=C(O)C[C@H](C(=O)O)[C@H](O)C(=O)O,Isocitric Acid
DB16267,C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O,Olutasidenib
DB14568,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,Ivosidenib
DB00867,C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,Ritodrine
DB08892,CC(C)C(=O)O[C@@H](OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1)C(C)C,Arbaclofen Placarbil
DB08891,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,Arbaclofen
DB00181,NCC(CC(=O)O)c1ccc(Cl)cc1,Baclofen
DB01094,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,Hesperetin
DB04489,NC(N)=NCCS[C@@H](CC(=O)O)C(=O)O,Guanidinoethylmercaptosuccinic acid
DB01972,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Guanosine-5'-Monophosphate
DB00277,Cn1c(=O)c2[nH]cnc2n(C)c1=O,Theophylline
DB03597,N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1I)C(=O)NCC(=O)O)C(=O)O,gamma-Glutamyl[S-(2-iodobenzyl)cysteinyl]glycine
DB08729,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(N)(=O)=O)sc3OCC)nc12,"5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide"
DB00820,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O,Tadalafil
DB00862,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,Vardenafil
DB06267,CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc(=O)c2c([nH]1)c(CCC)nn2C,Udenafil
DB06237,COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,Avanafil
DB00203,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12,Sildenafil
DB00975,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,Dipyridamole
DB00213,COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,Pantoprazole
DB00736,COc1ccc2[nH]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1,Esomeprazole
DB05351,Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1,Dexlansoprazole
DB00162,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,Vitamin A
DB01241,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,Gemfibrozil
DB05521,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,Telaprevir
DB00204,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,Dofetilide
DB04855,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,Dronedarone
DB00637,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,Astemizole
DB00458,CN(C)CCCN1c2ccccc2CCc2ccccc21,Imipramine
DB08839,NCCc1c[nH]c2ccc(O)cc12,Serotonin
DB01016,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,Glyburide
DB06843,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(O)O,"2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE"
DB02587,C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1,Colforsin
DB09121,OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O,Aurothioglucose
DB01106,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,Levocabastine
DB07776,O=c1cc(-c2ccccc2)oc2ccccc12,Flavone
DB07410,O=P(O)(O)C(O)(Cc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)(O)O,[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID
DB07780,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,Farnesyl diphosphate
DB06548,O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O,Minodronic acid
DB06830,CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,"(1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)"
DB06931,CCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,"(1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID)"
DB00710,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,Ibandronate
DB00282,NCCC(O)(P(=O)(O)O)P(=O)(O)O,Pamidronic acid
DB07841,CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O,Geranylgeranyl diphosphate
DB02552,CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O,Geranyl Diphosphate
DB04714,C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O,ISOPENTENYL PYROPHOSPHATE
DB04695,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSP(=O)(O)OP(=O)(O)O,Farnesyl thiopyrophosphate
DB08529,CCCCC/C=C/CC(C/C=C/CCCCC)(P(=O)(O)O)P(=O)(O)O,"(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID)"
DB07873,CCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,Lauryl alcohol diphosphonic acid
DB07221,CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O,"(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM"
DB00399,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,Zoledronic acid
DB03147,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,Flavin adenine dinucleotide
DB08868,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1,Fingolimod
DB04009,C=Cc1c(C)c2n3c1C=c1c(C)c(CCC(=O)OC)c4n1[Fe@@]31n3c(c(C)c(CCC(=O)OC)c3C=4)C=c3c(C)c(C=C)c(n31)=C2,Dimethyl Propionate Ester Heme
DB14527,O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cr+3],Chromic nitrate
DB14529,O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.[Cr+3],Chromium nicotinate
DB14526,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Cr+3],Chromic citrate
DB14528,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Cr+3],Chromium gluconate
DB04071,NC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1,Cpad
DB03020,NC(=O)c1c[nH+]cc([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,5-beta-D-ribofuranosylnicotinamide adenine dinucleotide
DB01711,OCc1c(F)c(F)c(F)c(F)c1F,"2,3,4,5,6-Pentafluorobenzyl Alcohol"
DB02659,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,Cholic Acid
DB09118,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2,Stiripentol
DB11638,C[C@@H]1CC[C@H]2[C@@H](C)C(O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4,Artenimol
DB02483,NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c4ncn4ccnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,Etheno-NAD
DB03886,C[C@@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1,Biopterin
DB03060,COc1ccc(OC)c(/C=C\c2cnc3nc(N)nc(N)c3c2C)c1,Sri-9662
DB02427,COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1,"2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline"
DB08642,COc1cc(N(C)C[C@H]2CCC3=C(C2)C(N)=N[C@H](N)N3)cc(OC)c1OC,"(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine"
DB08234,CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC,"5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine"
DB03125,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,"2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium"
DB03351,Cc1c(CNc2cccc3ncccc23)cnc2nc(N)nc(N)c12,Sri-9439
DB03987,COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1,"2,4-Diamino-6-[N-(3',5'-Dimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine"
DB07140,COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1,"5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine"
DB02104,COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC,"2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine"
DB06358,COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2,Iclaprim
DB02583,COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1,"N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine"
DB00205,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,Pyrimethamine
DB01131,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1,Proguanil
DB02559,N[C@H]1N[C@@H](N)[C@@H]2C[C@@H](CN3CC[C@H]4CCCC[C@@H]43)CC[C@@H]2N1,"6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine"
DB08406,Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc43)cnc2n1,"[N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE"
DB02919,COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC,"2,4-Diamino-6-[N-(3',4',5'-Trimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine"
DB07144,COc1cc(-c2c(C)cccc2C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1,"5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine"
DB01157,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,Trimetrexate
DB03695,COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1,Piritrexim
DB07141,COc1cc(-c2ccc(C)cc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1,"5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine"
DB07142,COc1cc(-c2cc(C)cc(C)c2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1,"5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine"
DB00642,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1,Pemetrexed
DB00563,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,Methotrexate
DB06813,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,Pralatrexate
DB08448,Nc1nc(N)c2nc(CN3c4ccc(O)cc4C=CC4=CCC=C[C@@H]43)cnc2n1,"(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol"
DB02553,NCCCCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@@H](N)C(=O)O,Glutathionylspermidine disulfide
DB03867,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,3-nitro-L-tyrosine
DB03310,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,Glutathione disulfide
DB07393,c1ccc(-p2c(-c3ccccn3)c3c(c2-c2ccccn2)CCCC3)cc1,"2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE"
DB07714,CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O,"6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID"
DB01644,O=C(O)CCC1c2ccc(O)cc2Oc2cc(O)ccc21,"3,6-dihydroxy-xanthene-9-propionic acid"
DB05412,C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,Talmapimod
DB04400,C[C@H](O)[C@H](O)C1=Nc2c([nH]c(N)nc2=O)NC1,"L-erythro-7,8-dihydrobiopterin"
DB06262,N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1,Droxidopa
DB02562,C[C@H](O)[C@H](O)[C@H]1CN=c2[nH]c(N)nc(=O)c2=N1,"Quinonoid 7,8-Tetrahydrobiopterin"
DB00360,C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1,Sapropterin
DB01629,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,5-fluorouridine
DB05025,[O-][n+]1cccc(C(Cl)=NOC[C@H](O)CN2CCCCC2)c1,Arimoclomol
DB01064,CC(C)NCC(O)c1ccc(O)c(O)c1,Isoprenaline
DB02011,N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O,N-(Phosphonoacetyl)-L-Ornithine
DB00900,O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1,Didanosine
DB04753,O=c1nc[nH]c2c([C@@H]3O[C@H](CO)[C@H]4O[C@@H](CP(=O)(O)O)O[C@H]43)c[nH]c12,"9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE"
DB02391,Nc1nc2ncn(CCNC(CO)CO)c2c(=O)[nH]1,"2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One"
DB02230,Nc1nc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1,Immucillin-G
DB03881,CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c(=O)nc[nH]c23)[C@H](O)[C@@H]1O,"(2S,3R,4S,5S)-3,4-Dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium"
DB04757,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[C@H](P(=O)(O)O)O[C@H]43)c2[nH]1,"GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE"
DB02796,O=c1nc[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,9-deazainosine
DB04754,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[C@@H](CP(=O)(O)O)O[C@H]43)c2[nH]1,"GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE"
DB02568,Nc1nc(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1,Peldesine
DB03551,O=C1NC=NC2C(C[NH+]3C[C@H](CO)[C@@H](O)C3)=CNC12,"(3R,4R)-3-Hydroxy-4-(hydroxymethyl)-1-[(4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidinium"
DB04260,Nc1nc2c(ncn2CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1,"9-(5,5-Difluoro-5-Phosphonopentyl)Guanine"
DB02857,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Guanosine
DB02222,C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-],"2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine"
DB04335,O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Inosine
DB03101,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Ribose-1-Phosphate
DB00242,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,Cladribine
DB06185,O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,Forodesine
DB03609,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)C[C@H]3O)c2[nH]1,3'-deoxyguanosine
DB01632,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,5-O-phosphono-alpha-D-ribofuranosyl diphosphate
DB02309,O=c1[nH]c(=O)c2[nH]c[n+]([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,5-monophosphate-9-beta-D-ribofuranosyl xanthine
DB02783,Cc1ncc(COP(=O)(O)O)c(CNOCC(=O)O)c1O,4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate
DB06616,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,Bosutinib
DB08583,CCn1nccc1-c1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12,"2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide"
DB08901,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,Ponatinib
DB08896,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,Regorafenib
DB07831,CCCc1ccc(NC(=O)c2ccccc2NCc2ccc(=O)[nH]c2)cc1C(F)(F)F,"2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE"
DB03878,Cc1ccc(NC(=O)c2cccnc2)cc1Nc1nccc(-c2cccnc2)n1,N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide
DB04868,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,Nilotinib
DB12323,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1,Radotinib
DB08043,O=C(Nc1ccc(Oc2ccncc2)cc1)Nc1cccc(C(F)(F)F)c1,1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA
DB01254,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,Dasatinib
DB12267,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,Brigatinib
DB00619,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,Imatinib
DB08350,COc1ccccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12,"5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE"
DB12597,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1,Asciminib
DB08339,Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21,PD-166326
DB12114,C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1,Poziotinib
DB00317,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,Gefitinib
DB08916,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,Afatinib
DB05424,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,Canertinib
DB05294,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,Vandetanib
DB01259,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,Lapatinib
DB15327,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,Abivertinib
DB05524,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,Pelitinib
DB09330,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,Osimertinib
DB11737,C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,Icotinib
DB00281,CCN(CC)CC(=O)Nc1c(C)cccc1C,Lidocaine
DB07602,N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1)C(=O)O,S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE
DB13164,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,Olmutinib
DB11828,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,Neratinib
DB06021,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1,AV-412
DB11963,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,Dacomitinib
DB03496,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,Alvocidib
DB16390,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,Mobocertinib
DB05944,C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1,Varlitinib
DB07662,C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,PD-168393
DB01717,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,Bis(Adenosine)-5'-Pentaphosphate
DB07211,C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1,(2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE
DB08061,Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1,4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE
DB07796,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1,"(3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE"
DB07741,NC(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1,"4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE"
DB04697,NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H]1CC[C@@H](CN=C(N)N)CC1,TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE
DB06869,CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1,1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE
DB07946,NC(N)=NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F,"N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide"
DB01123,Nc1ccc2cc3ccc(N)cc3nc2c1,Proflavine
DB06695,CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,Dabigatran etexilate
DB04771,CC(C)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N,1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE
DB08152,CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)Cc1cccc(Cl)c1,{(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate
DB06850,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCCC2)cc1,(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide
DB06841,NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)[C@H](O)CCl,"[(2R)-1-[(2S)-2-[[(2S,3S)-1-Chloro-6-(diaminomethylideneamino)-2-hydroxyhexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]azanium"
DB01767,N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1,Hemi-Babim
DB07809,Cc1cccc(C(=O)c2ccnc(NCc3ccc(C(=N)N)cc3)c2)c1,4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE
DB03159,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3[O-])cc2c1,CRA_8696
DB06996,CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
DB06947,CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
DB07095,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCC2)cc1,(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
DB07660,CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)B(O)O,AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH
DB07400,CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NNCCCCN,1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE
DB07277,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O,2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE
DB02287,NC(=[NH2+])c1ccc2nc(-c3ccccc3O)[nH]c2c1,2-(2-hydroxy-phenyl)-3H-benzoimidazole-5-carboxamidine
DB04772,CC(C)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N,1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE
DB06858,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCCCCC2)cc1,N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
DB07278,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O,GW-813893
DB00278,CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,Argatroban
DB07279,CCN(C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1)C(C)C,N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
DB08062,CSc1nnc(-c2ccc(Cl)cc2)[nH]1,"3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE"
DB06942,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc2ccccc2)cc1,N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide
DB04722,C[C@@H](NC(=O)Cc1c(Cl)cc/c(=N\CC(F)(F)c2cccc[n+]2[O-])n1O)c1cccc(Cl)c1,"2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxypyridin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide"
DB07353,N[C@H](CC[C@@H](N)O)Cc1ccc(O)cc1,"4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL"
DB00170,CC1=CC(=O)c2ccccc2C1=O,Menadione
DB06936,CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
DB08624,N=C(N)NCCC[C@H](N)C(=O)c1nc2ccccc2s1,"1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine"
DB12598,N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1,Nafamostat
DB06845,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCC2)cc1,(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide
DB07016,C[C@H]1CNc2c(cccc2[SH](=O)=O)C1,"(3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline"
DB07131,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCCC2)cc1,(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
DB08422,N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCNc1ccncc1,[PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE
DB01766,N[C@@H](Cc1ccc2ccccc2c1)C(=O)O,Beta-(2-Naphthyl)-Alanine
DB06866,COc1cccc(-c2ccc3c(c2)C[C@H](O)[C@H]3[C@@H](CCCCC(=N)N)C(=O)O)c1,6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID
DB08546,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,"4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE"
DB06865,N=C(N)CCCC[C@@H](C(=O)O)[C@H]1c2cc(-c3ccc(O)cc3)ccc2C[C@@H]1O,6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID
DB07083,CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1,beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
DB03136,NC(=[NH2+])c1cc2c(I)cccc2s1,4-Iodobenzo[B]Thiophene-2-Carboxamidine
DB07521,OC1/C(=N/CC[C@H]2CCCCN2)NC[C@H](Cl)N1CCNCc1csc2ccc(Cl)cc12,"(3Z,6S)-6-Chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2R)-2-piperidinyl]ethyl}imino)-2-piperazinol"
DB03847,N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O,gamma-carboxy-L-glutamic acid
DB12831,CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1,Gabexate
DB07088,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC2CCCC2)cc1,(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide
DB07934,O=C(CNS(=O)(=O)C1CCCCC1)N[C@H](CCNc1cc[nH+]cc1)C(=O)N1CCCCC1,[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE
DB07508,Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21,4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE
DB07105,NC(=O)C(Cc1ccc(N=C(N)N)cc1)NC(=O)CSc1ccc(Cl)cc1,2-[2-(4-Chloro-Phenylsulfanyl)-Acetylamino]-3-(4-Guanidino-Phenyl)-Propionamide
DB07440,CC(C)(C)c1ccc(S(=O)(=O)O)cc1,4-TERT-BUTYLBENZENESULFONIC ACID
DB07639,CCOC(=O)C(Cc1ccc2ccc(C(N)N)cc2c1)c1ccc(OC2CCNC2)cc1,3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER
DB07366,NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1,2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER
DB06919,N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1,D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
DB07659,CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCCN)B(O)O,AC-(D)PHE-PRO-BOROHOMOLYS-OH
DB07550,O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1F,"2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE"
DB07376,CN(C)c1cccc2c(S(=O)(=O)O)cccc12,5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID)
DB07128,CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12,"N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE"
DB07143,N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1,D-phenylalanyl-N-benzyl-L-prolinamide
DB07190,N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1,3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
DB05714,COCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O,Flovagatran
DB02723,N/C(=N\O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)CC1,"4-Oxo-2-Phenylmethanesulfonyl-Octahydro-Pyrrolo[1,2-a]Pyrazine-6-Carboxylic Acid [1-(N-Hydroxycarbamimidoyl)-Piperidin-4-Ylmethyl]-Amide"
DB07133,Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)c1,D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
DB01725,N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1,"2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-1,3-benzodiazole-5-carboximidamide"
DB04136,CCCCCCCCCCCCCC[C@H](O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O,Lysophosphotidylserine
DB07658,CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O,AC-(D)Phe-pro-borolys-OH
DB07548,Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F,"2-(6-Chloro-3-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl)-N-[(2-fluoro-6-pyridinyl)methyl]acetamide"
DB07549,Cc1ccnc(CNC(=O)Cn2c(C)c[nH+]c(NCC(F)(F)c3cccc[nH+]3)c2=O)c1F,"2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE"
DB06911,CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1,D-leucyl-N-(3-chlorobenzyl)-L-prolinamide
DB06861,N=C(N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1O,6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE
DB06859,C=CCN(C(=O)c1cc(Cl)cc(OCCCONC(=N)N)c1)C1CCCC1,N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE
DB06929,CCCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
DB03865,NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine
DB07005,NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1,D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide
DB04591,FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)[C@H]1CCCCN1,"N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE"
DB07515,CC1N[C@@H](N)CCC1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)C1O,"1-(2-{[(6-amino-2-methylpyridin-3-yl)methyl]amino}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol"
DB08187,CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1,N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide
DB07027,N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(F)c1,D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide
DB07718,O=C(O)C(=O)Cc1ccc(O)cc1,4-Hydroxyphenylpyruvic acid
DB07944,Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCNc2cc[nH+]cc2)c1,N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE
DB07527,COc1cc(C)c(S(=O)(=O)NC[C@@H](O)[C@@H](N)Cc2ccccc2)c(C)c1C,"N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE"
DB08254,O=S(=O)(O)c1ccc2ccccc2c1,2-Naphthalenesulfonic acid
DB07522,N[C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc2ccccc2c1,"N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE"
DB07091,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC2CCCCC2)cc1,(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide
DB06838,COC(=O)[C@@H](N)Cc1ccccc1,methyl L-phenylalaninate
DB06878,CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1,1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide
DB07461,N[C@@]1(Cc2ccccc2)CCN2CC[C@@H](C=O)N2C1=O,"3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE"
DB07120,NC(N)=NNC(=O)N(c1ccccc1)c1ccccc1,"3-Carbamimidamido-1,1-diphenylurea"
DB07665,N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCCON=C(N)N,"N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide"
DB06868,CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1,N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
DB07165,O=C(CN1[C@H](Cl)CN=C(NCCc2ccccn2)[C@@H]1O)NCc1csc2ccc(Cl)cc12,N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE
DB04898,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1,Ximelagatran
DB06853,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCCCC2)cc1,N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
DB08173,O=C(NCCNC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1,5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE
DB12364,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,Betrixaban
DB06228,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,Rivaroxaban
DB07629,CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,"N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE"
DB08746,O=S(=O)(/C=C/c1ccc(Cl)cc1)N1CCN(CC2CCN(c3ccncc3)CC2)CC1,1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
DB07804,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2n[nH]c(-c3ccc(Cl)s3)n2)C1=O,"5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE"
DB08174,O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1,"5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE"
DB06920,CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1,Eribaxaban
DB07875,O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](O)C1)Nc1ccc(-n2ccccc2=O)cc1F,"5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide"
DB07261,Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12,"THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE"
DB08745,O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)CCN1CC1CCN(c2ccncc2)CC1,4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
DB07974,CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1,1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
DB07843,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O,5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE
DB09075,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,Edoxaban
DB04673,CC(C)C[C@@H]1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2ccncc2)cn1,4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE
DB07847,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O,6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE
DB07844,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O,6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE
DB05713,CN1CCC(N2CCN(C(=O)[C@H](NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1,LY-517717
DB08426,O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2ccncc2[nH]1,"THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE"
DB08495,N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1,4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
DB06635,COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1,Otamixaban
DB08143,O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](F)C1)Nc1ccc(-n2ccccc2=O)cc1F,"5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE"
DB06605,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,Apixaban
DB07973,COc1cccc(Cn2c(C(=O)NC3CCN(C(C)C)CC3)cc3ccccc32)c1,N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE
DB07630,CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,"N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE"
DB08487,N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1,3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
DB07800,O=C(Nc1ccccc1S(=O)(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1,N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE
DB08488,O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1Cc1cc2cnccc2[nH]1,"4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE"
DB07848,C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)C1=O,5-Chloro-N-{(3S)-1-[(2S)-1-(4-morpholinyl)-1-oxo-2-propanyl]-2-oxo-3-pyrrolidinyl}-1H-indole-2-sulfonamide
DB07605,O=C(c1cc2c(ccc[n+]2[O-])s1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,"2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE"
DB07872,O=C(CN1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F,5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
DB04459,O=c1oc(Cl)c(Cl)c2ccccc12,"3,4-Dichloroisocoumarin"
DB06689,CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO,Ethanolamine oleate
DB06857,Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)c(Cl)c2)c1,N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE
DB02705,CC(C)[C@@H]1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21,"6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine"
DB02398,N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)ccc2c1,6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine
DB08072,CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCCN)c(Cl)c2)c1,"4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE"
DB03046,COc1ccc2ccc(C(=N)N)cc2c1-c1cnn(S(C)(=O)=O)c1,7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide
DB07626,CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCCN)c(C)c1,"4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide"
DB04059,N=C(N)c1ccc2cccc(Nc3ncccn3)c2c1,8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide
DB03476,N=C(N)c1ccc2cc([C@@H]3C[C@H]3c3ccccc3)ccc2c1,Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine
DB07076,N=C(N)c1ccc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc2c1,6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL]-2-NAPHTHAMIDE
DB02473,CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21,"6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine"
DB07129,Cc1cccc(C)c1OC[C@@H](C)N,"(2R)-1-(2,6-dimethylphenoxy)propan-2-amine"
DB06856,C[C@H]1CCCC[C@@H]1Oc1cccc(-c2cc3cc(C(=N)N)c(F)cc3[nH]2)c1O,6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE
DB06855,CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O,6-fluoro-2-(2-hydroxy-3-isobutoxy-phenyl)-1H-benzoimidazole-5-carboxamidine
DB07625,CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1,"4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide"
DB04172,CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN)CC2)c(C(C)C)c1,"[2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine"
DB07122,NC(N)=Nc1ccc(CC(=O)c2ccccc2)cc1,1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine
DB02551,CC[C@H]1CNCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21,"6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine"
DB03782,NC(N)=Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,N-(1-adamantyl)-N'-(4-guanidinobenzyl)urea
DB00594,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,Amiloride
DB03082,N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)cc(Nc3ncccn3)c2c1,6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
DB08697,Cc1cc(C(=O)Nc2cc(Cl)cc(N3CCCCC3)c2)cc(C)c1OCCN,"4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide"
DB01905,COc1ccc(O)c(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1,2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine
DB02526,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3[O-])nc2c1,CRA_10655
DB01977,N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1,6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine
DB07684,CN(C)c1cccc2cc(S(=O)(=O)O)ccc12,5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID
DB09213,CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,Dexibuprofen
DB01088,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O,Iloprost
DB02459,N=C(N)Nc1ccc(C(=O)O)cc1,4-guanidinobenzoic acid
DB07113,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](c1cc(F)cc(F)c1)O2,"(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE"
DB00350,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],Minoxidil
DB00722,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,Lisinopril
DB08099,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](c1ccccc1)CC2,"6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine"
DB03395,COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1,Enalkiren
DB00212,CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1,Remikiren
DB09026,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,Aliskiren
DB06967,CCc1nc(N)nc(N)c1-c1ccc2c3ccccc3n(CCCOC)c2c1,"6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE"
DB06899,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)S2,"N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE"
DB07059,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2,"N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE"
DB07174,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2,"6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE"
DB07244,CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1,"5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE"
DB07785,C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n1cnc(C(N)=O)c1,"1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE"
DB03015,OC[C@H]1O[C@@H]([n+]2c[nH]c3c2NC=N[C@H]3O)[C@H](O)[C@@H]1O,"6-hydroxy-1,6-dihydro purine nucleoside"
DB07783,NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1,1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
DB04440,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,Nebularine
DB03220,C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(C(N)=O)c1,FR-234938
DB02096,NC(=O)c1cn([C@@H](CO)CCc2ccccc2)cn1,FR221647
DB02616,NC(N)=Nc1nc(-c2ccc(CNc3nc4ccccc4[nH]3)s2)cs1,FR117016
DB04218,Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,1-Deaza-Adenosine
DB07711,CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,"(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol"
DB02830,NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1,FR236913
DB03370,C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1,FR239087
DB03572,NC(=O)c1cn([C@@H](CO)CCc2cccc3ccccc23)cn1,FR230513
DB07786,C[C@H](O)[C@H](CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1,"1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE"
DB00552,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O,Pentostatin
DB02472,O=c1nc[nH]c2c1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"7,8-dihydroinosine"
DB00310,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,Chlorthalidone
DB01194,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,Brinzolamide
DB00232,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,Methyclothiazide
DB00606,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,Cyclothiazide
DB00880,NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,Chlorothiazide
DB01325,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,Quinethazone
DB00423,COc1ccccc1OCC(O)COC(N)=O,Methocarbamol
DB08157,CCOC(=O)CCc1ccc(S(N)(=O)=O)cc1,ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE
DB00703,CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C,Methazolamide
DB01144,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,Diclofenamide
DB00381,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,Amlodipine
DB08155,CC(=O)NCCc1ccc(S(N)(=O)=O)cc1,N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE
DB00436,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,Bendroflumethiazide
DB00273,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,Topiramate
DB00311,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,Ethoxzolamide
DB08156,NS(=O)(=O)c1ccc(CCC(=O)O)cc1,3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID
DB01119,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,Diazoxide
DB01021,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,Trichlormethiazide
DB00869,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,Dorzolamide
DB02986,NS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)s1,"N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide"
DB08329,NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,Sulthiame
DB08659,NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1,2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide
DB02610,NS(=O)(=O)c1ccc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)cc1,"N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide"
DB08301,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE
DB04394,NS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide
DB03333,NS(=O)(=O)c1ccc(NC(=S)OCCc2ccsc2)cc1,(4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester
DB07476,NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1,N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE
DB07363,Cc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1,"THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE)"
DB02220,CN[C@H]1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,AL7089A
DB03596,CC[C@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc2[nH]ccc2c1,N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide
DB04549,NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)c(F)c2F)cc1,"4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide"
DB02861,NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)c(F)c(F)c2)cc1,"4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide"
DB08416,COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12,"(9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE"
DB01964,COc1ccc(N2C[C@H](O)c3cc(S(N)(=O)=O)sc3S2(=O)=O)cc1,AL5424
DB08645,NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](C(Cl)Cl)NS2(=O)=O,"6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE"
DB07467,C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,(S)-Indapamide
DB03844,NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cccc2F)cc1,"N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide"
DB01748,NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,N-Benzyl-4-Sulfamoyl-Benzamide
DB07710,N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1,PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE
DB08046,NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl,2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide
DB04600,N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1,"4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE"
DB02221,NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cc(F)cc2F)cc1,"4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide"
DB08782,NCCc1ccc(S(N)(=O)=O)cc1,4-(2-AMINOETHYL)BENZENESULFONAMIDE
DB03221,CN[C@@H]1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,AL7099A
DB06891,Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl,"5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE"
DB08165,NS(=O)(=O)c1ccc2c(c1)CCC2,indane-5-sulfonamide
DB03039,NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)ccc2F)cc1,"4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide"
DB03526,COc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1,AL5927
DB02894,CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1,"Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester"
DB00695,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,Furosemide
DB07596,COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@H]12,"(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate"
DB02535,NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1,Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide
DB03877,CCN[C@H]1CN(CCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,AL-4623
DB02602,COc1cccc(N2CCc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1,AL7182
DB02479,C[C@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)Cn1ccc2ccccc21,(R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide
DB02429,NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1,4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide
DB02866,CN(C)c1cccc2c(S(N)(=O)=O)cccc12,Dansylamide
DB03294,Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21,"1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide"
DB03598,COc1cccc(N2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1,"Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]"
DB08418,C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(Cc1cccnc1)C2=O,"(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate"
DB04371,COc1cccc(N2C=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1,AL6528
DB07050,NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1,"5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide"
DB08083,NS(=O)(=O)c1ccc2[nH]c(-c3cscn3)nc2c1,"2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide"
DB08765,NS(=O)(=O)c1nc2ccc(O)cc2s1,"6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE"
DB04089,NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H]2O,AL5300
DB00391,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,Sulpiride
DB03697,NCCCCNC(=O)c1ccc(S(N)(=O)=O)cc1,4-Sulfonamide-[1-(4-Aminobutane)]Benzamide
DB07632,NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1,"5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide"
DB02069,NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1,N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide
DB04081,CN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,"(4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide"
DB03950,C[C@@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)Cn1ccc2ccccc21,(S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide
DB00580,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,Valdecoxib
DB02292,NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3,Irosustat
DB04002,NS(=O)(=O)c1ccc(C(=O)NCCCCNCS)cc1,4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide
DB04763,Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1,"1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM"
DB07742,NS(=O)(=O)c1ccc(C(=O)NCc2cccc(F)c2F)cc1,"N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE"
DB04180,NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1,"4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide"
DB07048,CCCC(CCC)C(=O)N[C@@H]1Cc2ccc(S(N)(=O)=O)cc2C1,"N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide"
DB08202,CN1CCN(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE
DB03262,NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(CN1CCOCC1)=C2,"Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]"
DB06954,NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2,"2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate"
DB04601,N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1,"4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE"
DB12548,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1,Sparsentan
DB08804,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,Nandrolone decanoate
DB03756,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,Doconexent
DB15588,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,Ursolic acid
DB08751,CC(=O)N(C)CCN(C)c1ccc([N+](=O)[O-])c2nonc12,"N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE"
DB04137,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Guanosine-5'-Triphosphate
DB15569,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,Sotorasib
DB07771,CC(C)=CCC/C(C)=C/CC/C(C)=C/CONC(=O)CP(=O)(O)O,"[(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID"
DB15568,C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N,Adagrasib
DB12843,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O,Oleandrin
DB11973,COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1,Tesevatinib
DB01162,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,Terazosin
DB09221,NCCC(=O)N1[Zn]OC(=O)[C@@H]1Cc1cnc[nH]1,Polaprezinc
DB01407,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,Clenbuterol
DB01289,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,Glisoxepide
DB00608,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,Chloroquine
DB11752,CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3,Bryostatin 1
DB05470,NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F,VX-702
DB01427,Nc1cc(-c2ccncc2)c[nH]c1=O,Amrinone
DB05767,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,Andrographolide
DB05513,CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1,Atiprimod
DB05968,CS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-],PR-104
DB00668,CNC[C@H](O)c1ccc(O)c(O)c1,Epinephrine
DB08910,Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,Pomalidomide
DB13751,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,Glycyrrhizic acid
DB12140,Cc1cc(F)ccc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F,Dilmapimod
DB06444,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21,Dexanabinol
DB05992,CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,Plinabulin
DB04297,CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1,Trichostatin A
DB01411,O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1,Pranlukast
DB11967,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21,Binimetinib
DB01250,O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O,Olsalazine
DB01017,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,Minocycline
DB05442,CCOC(=O)[C@@]1(OC(=O)C(Cl)Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,Etiprednol dicloacetate
DB00843,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,Donepezil
DB05260,O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ga+3],Gallium nitrate
DB01710,C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[n-]5)C=C4)[n-]3.[Fe+5],Porphyrin Fe(III)
DB02073,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,Biliverdine IX Alpha
DB02528,N[C@H](C=O)Cc1cn(-c2nn[nH]n2)cn1,Tetrazolyl Histidine
DB03796,CCCCCCCCCCCCCCCC(=O)O,Palmitic Acid
DB04224,CCCCCCCC/C=C/CCCCCCCC(=O)O,Oleic Acid
DB04147,CCCCCCCCCCCC[N+](C)(C)[O-],Dodecyldimethylamine N-oxide
DB00555,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,Lamotrigine
DB00565,COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC,Cisatracurium
DB01651,CO[C@@H]1O[C@@H]2CO[C@@](C)(C(=O)O)O[C@@H]2[C@H](O)[C@H]1O,"Methyl 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranoside"
DB07579,CC1(C(=O)O)OCC(OC(=O)NCCNC(=O)OC2COC(C)(C(=O)O)OC2)CO1,"Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane"
DB07580,C[C@]1(C(=O)O)OC[C@@H](OC(=O)N2CCN(C(=O)O[C@H]3CO[C@@](C)(C(=O)O)OC3)CC2)CO1,"BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE"
DB00276,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,Amsacrine
DB01041,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,Thalidomide
DB00396,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,Progesterone
DB00477,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,Chlorpromazine
DB11644,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,Tafamidis
DB00493,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,Cefotaxime
DB13967,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)O)cc1,Patent Blue
DB06713,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@H]3CC[C@@]21CC,Norelgestromin
DB14488,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+2],Ferrous gluconate
DB14520,O.O.O.O.O.O.O.O.O.O.O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3],Tetraferric tricitrate decahydrate
DB15617,OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.[Fe+3],Ferric derisomaltose
DB14501,NCC(=O)[O-].NCC(=O)[O-].O=S(=O)(O)O.[Fe+2],Ferrous glycine sulfate
DB14490,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-].[Fe+2],Ferrous ascorbate
DB14518,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3],Aluminum acetate
DB06987,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,(R)-Atenolol
DB03040,O=C(O)CN(CC(=O)O)CC(=O)O,Nitrilotriacetic acid
DB08439,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,Parecoxib
DB04743,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,Nimesulide
DB06898,Cn1c(N)nc2ncc(-c3ccc(O)cc3)cc21,"4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol"
DB06249,COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,Arzoxifene
DB11619,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,Gestrinone
DB05966,CCN(CC)Cc1ccc(OCC[C@H]2CC[C@H]3[C@@H]4[C@H](C)Cc5cc(O)ccc5[C@H]4CC[C@]23C)c(OC)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O,TAS-108
DB08320,CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1,"DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE"
DB04574,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O,Estrone sulfate
DB09070,C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,Tibolone
DB01431,C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,Allylestrenol
DB01357,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,Mestranol
DB00481,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,Raloxifene
DB03802,Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CCN3CCCC[C@H]3C2)cc1,"1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol"
DB06401,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,Bazedoxifene
DB02615,C[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1,Compound 19
DB04471,Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(OCCN2CCCCC2)cc1,"2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol"
DB00624,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,Testosterone
DB00539,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,Toremifene
DB00957,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,Norgestimate
DB00823,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C,Ethynodiol diacetate
DB07086,CC1=CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1C2,"4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL"
DB02187,C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O,Equilin
DB13951,CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,Stanolone acetate
DB00841,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,Dobutamine
DB01428,COc1ccc(C(=O)c2ccccc2)c(O)c1,Oxybenzone
DB07932,COC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1,"dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate"
DB01065,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,Melatonin
DB13869,COc1cccc(/C=N/c2ccc(C)cc2)c1O,2-Methoxy-6-{(E)-[(4-methylphenyl)imino]methyl}phenol
DB08020,COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21,"(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL"
DB15690,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H]([18F])[C@@H]2O,Fluoroestradiol F-18
DB08398,Cn1c(N)nc2ncc(-c3ccccc3)cc21,"2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine"
DB02901,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,Stanolone
DB07991,C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12,N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE
DB04573,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,Estriol
DB07933,Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1,Erteberel
DB00367,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,Levonorgestrel
DB00304,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC,Desogestrel
DB00890,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,Dienestrol
DB11478,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,Zeranol
DB11541,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1,Ractopamine
DB00756,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,Hexachlorophene
DB12235,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O,Estetrol
DB07087,C[C@@H]1[C@@H]2[C@@H](c3ccc(O)cc3)OC[C@@]1(CO)CC[C@@H]2C,"4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL"
DB07707,COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12,"(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL"
DB11219,Cc1ccc(/C=C2/C(=O)C3(C)CCC2C3(C)C)cc1,Enzacamene
DB01878,O=C(c1ccccc1)c1ccccc1,Benzophenone
DB08048,Oc1ccc(-c2n[nH]c3cc(O)ccc23)c(O)c1,"4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL"
DB00648,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,Mitotane
DB01196,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,Estramustine
DB11064,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,Homosalate
DB01406,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,Danazol
DB07567,C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCC3)cc2)[C@H]1c1ccc(O)cc1,"(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL"
DB06732,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,beta-Naphthoflavone
DB04938,OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,Ospemifene
DB13944,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,Testosterone enanthate
DB08047,C=CCn1nc(-c2ccc(O)cc2O)c2cccc(C(F)(F)F)c21,"4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol"
DB07678,CC/C=C\c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,"(9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL"
DB06202,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1,Lasofoxifene
DB00269,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,Chlorotrianisene
DB12450,CCCOC(=O)c1cc(O)c(O)c(O)c1,Propyl Gallate
DB06927,N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12,[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE
DB02715,C[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1,Compound 18
DB04575,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,Quinestrol
DB08737,Oc1ccc([C@@H]2Oc3cccc(O)c3[C@@H]3CCC[C@@H]32)cc1,"(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL"
DB13310,COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1,Ormeloxifene
DB07708,Oc1ccc(-n2nc3ccc(O)cc3c2Cl)cc1,3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
DB08595,CC1=CC[C@H]2C[C@@H]1[C@H](c1ccc(O)cc1)OC2(C)C,"4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL"
DB03742,Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1,Compound 4-D
DB14641,CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC,Estriol tripropionate
DB00882,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1,Clomifene
DB09535,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,Octocrylene
DB00603,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,Medroxyprogesterone acetate
DB06710,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,Methyltestosterone
DB07195,CC1=C[C@H](C)[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1[C@@H]2C,"4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL"
DB06871,C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@@]2(C)O,17-METHYL-17-ALPHA-DIHYDROEQUILENIN
DB00947,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O,Fulvestrant
DB06374,CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1,Elacestrant
DB03467,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,Naringenin
DB00655,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,Estrone
DB09371,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,Norethynodrel
DB13943,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,Testosterone cypionate
DB01108,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O,Trilostane
DB01185,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,Fluoxymesterone
DB08773,Oc1ccc(-c2cc3ccc(O)cc3s2)cc1,2-(4-hydroxyphenyl)benzo[b]thiophen-6-ol
DB07638,Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1,"(3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL"
DB07712,CCc1c2cc(O)ccc2nn1-c1ccc(O)cc1,3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
DB07077,NC(N)=Nc1ccc(B2OC[C@@H](CO)O2)cc1,"(R)-1-(4-(4-(Hydroxymethyl)-1,3,2-dioxaborolan-2-YL)phenyl)guanidine"
DB07299,CC(C)CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)N)C(=O)c1nccs1)C(C)C,4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE
DB07887,NC(N)=NCc1ccc(B2OC[C@@H](CO)O2)cc1,"(R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)benzyl)guanidine"
DB07071,NC(N)=NCCc1ccc(B2OC[C@@H](CO)O2)cc1,"(R)-1-(4-(4-(Hydroxymethyl)-1,3,2-dioxaborolan-2-YL)phenethyl)guanidine"
DB07212,Cc1c(O)cccc1C(=O)Nc1cccc2ccc(C(=N)N)cc12,N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE
DB07074,COC(=O)c1cc(NC(=O)c2cccc(O)c2C)c2cc(C(=N)N)ccc2c1,6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER
DB07023,NC(N)=NC[C@H](OC(=O)c1cccnc1)c1ccc(B2OC[C@@H](CO)O2)cc1,"(1R)-2-[(Diaminomethylene)amino]-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate"
DB07022,N=C(N)c1ccc2cccc(NC(=O)c3cccc(S(=O)(=O)OCCCO)c3)c2c1,3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate
DB15982,N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1,Berotralstat
DB08491,O=C(CC1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1)NO,N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE
DB07556,COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1,CGS-27023
DB08482,CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C,[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER
DB08403,CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C,METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID
DB07926,CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C,N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE
DB00175,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,Pravastatin
DB03169,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@](C)(O)CC(=O)[O-],(S)-Hmg-Coa
DB00641,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,Simvastatin
DB06693,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,Mevastatin
DB01098,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,Rosuvastatin
DB00227,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,Lovastatin
DB08860,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,Pitavastatin
DB01076,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,Atorvastatin
DB01095,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,Fluvastatin
DB00439,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,Cerivastatin
DB09096,O=C(OOC(=O)c1ccccc1)c1ccccc1,Benzoyl peroxide
DB08912,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,Dabrafenib
DB00398,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,Sorafenib
DB02189,Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,"2',3'-Dideoxyadenosine triphosphate"
DB07657,CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@@](=O)(O)OCCO,PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER
DB03633,CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C,Lpc-Ether
DB00591,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,Fluocinolone acetonide
DB03565,CCCCCCCCOC[C@H](COP(=O)(O)OCCN)OP(=O)(O)CCCCCCC,1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine
DB00972,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,Azelastine
DB02448,CCCCCCCCCCCCC(=O)O,N-Tridecanoic Acid
DB00795,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,Sulfasalazine
DB07836,CCCCCCCCCCOC[C@@H](COCC(F)(F)F)O[P@@](=O)(O)OC,1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL
DB03740,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O,N-acetyl-alpha-D-glucosamine
DB08283,CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,"(2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL"
DB04733,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"1,6-DI-O-PHOSPHONO-D-MANNITOL"
DB08240,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O,N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE
DB02512,O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O,"1,6-Fructose Diphosphate (Linear Form)"
DB01384,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,Paramethasone
DB09091,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CS,Tixocortol
DB00288,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,Amcinonide
DB00846,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,Flurandrenolide
DB14512,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,Mometasone furoate
DB01047,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,Fluocinonide
DB00741,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,Hydrocortisone
DB14543,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,Hydrocortisone probutate
DB00838,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,Clocortolone
DB11921,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,Deflazacort
DB14541,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,Hydrocortisone cypionate
DB00253,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,Medrysone
DB00663,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,Flumethasone
DB00860,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,Prednisolone
DB00687,C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,Fludrocortisone
DB08906,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF,Fluticasone furoate
DB14539,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,Hydrocortisone acetate
DB00351,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,Megestrol acetate
DB15566,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,Prednisolone acetate
DB13867,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF,Fluticasone
DB08867,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,Ulipristal
DB00620,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,Triamcinolone
DB14596,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,Loteprednol etabonate
DB13158,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,Clobetasone
DB00635,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,Prednisone
DB12637,CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1,Onapristone
DB05423,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C,ORG-34517
DB14540,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,Hydrocortisone butyrate
DB04630,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12,Aldosterone
DB01410,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,Ciclesonide
DB00896,CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,Rimexolone
DB00547,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,Desoximetasone
DB01130,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,Prednicarbate
DB00223,C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,Diflorasone
DB14544,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,Hydrocortisone valerate
DB00443,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,Betamethasone
DB00180,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,Flunisolide
DB01260,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,Desonide
DB00240,C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl,Alclometasone
DB14631,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O,Prednisolone phosphate
DB14583,C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O,Segesterone acetate
DB00959,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,Methylprednisolone
DB00324,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,Fluorometholone
DB00717,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,Norethisterone
DB14542,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O,Hydrocortisone phosphate
DB14538,CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,Hydrocortisone aceponate
DB06781,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,Difluprednate
DB01222,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,Budesonide
DB00764,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl,Mometasone
DB09095,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,Difluocortolone
DB00394,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,Beclomethasone dipropionate
DB13003,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,Cortivazol
DB01380,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,Cortisone acetate
DB00596,C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl,Ulobetasol
DB01013,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,Clobetasol propionate
DB14669,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,Betamethasone phosphate
DB00588,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,Fluticasone propionate
DB01395,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,Drospirenone
DB00769,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,Hydrocortamate
DB00759,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,Tetracycline
DB04436,N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O,3-Fluoro-L-tyrosine
DB06941,CN1CCN(c2ccccc2C/N=N\C(N)=S)CC1,(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
DB07004,CCCCC#Cc1ccc(C(=O)NNC(=S)NC)o1,2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide
DB00768,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,Olopatadine
DB05343,CCCCCC[C@@H](CCC)C(=O)O,Arundic acid
DB11221,COc1ccc(C(=O)c2ccccc2O)c(O)c1,Dioxybenzone
DB04429,O=C1C[C@@H](c2ccc(O)cc2)Oc2ccccc21,4'-Hydroxyflavanone
DB11674,Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1,Equol
DB00179,C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1,Masoprocol
DB01873,C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,Epothilone D
DB03010,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,Patupilone
DB09092,CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,Xanthinol
DB02059,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,Adenosine-5-Diphosphoribose
DB03893,N=C([S-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,Thionicotinamide-Adenine-Dinucleotide
DB07347,NCCc1ccc(S(=O)(=O)F)cc1,4-(2-Aminoethyl)Benzenesulfonyl Fluoride
DB02740,O=C(O)CCCc1c[nH]c2ccccc12,3-Indolebutyric Acid
DB11652,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,Tucatinib
DB14723,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1,Larotrectinib
DB08363,CCn1c2ccccc2c2cc(CNC)ccc21,1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine
DB00284,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,Acarbose
DB01922,OC[C@H]1N=C(NO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,"Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam"
DB02218,C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,"N-[4-hydroxymethyl-cyclohexan-6-yl-1,2,3-triol]-4,6-dideoxy-4-aminoglucopyranoside"
DB03495,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,"4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Alpha-D-Lyxo-Hexopyranosyl-(1->4)-Alpha-D-Threo-Hexopyranosyl-(1->6)-Alpha-L-Threo-Hexopyranose"
DB04453,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,"4-O-(4,6-Dideoxy-4-{[4-[(4-O-Hexopyranosylhexopyranosyl)Oxy]-5,6-Dihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}Hexopyranosyl)Hexopyranose"
DB03971,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,Acarbose Derived Hexasaccharide
DB04618,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,"4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE"
DB02889,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,"4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose"
DB02342,COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,2-Methoxyestradiol
DB12379,O=C1Nc2ccccc2/C1=C1\Nc2ccccc2C1=O,Indirubin
DB01643,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,Thymidine monophosphate
DB08478,NC(N)=N/C(N)=N/c1cc(C(F)(F)F)ccc1Cl,N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide
DB09256,O=c1[nH]c(=O)n(C2CCCO2)cc1F,Tegafur
DB07577,CCc1nc(N)nc(N)c1-c1ccccc1,"2,4-Diamino-5-phenyl-6-ethylpyrimidine"
DB01101,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,Capecitabine
DB00432,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,Trifluridine
DB00441,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,Gemcitabine
DB03541,C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,"10-Propargyl-5,8-Dideazafolic Acid"
DB09327,O=c1[nH]c(=O)n(C2CCCO2)cc1F.O=c1cc[nH]c(=O)[nH]1,Tegafur-uracil
DB00322,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,Floxuridine
DB08479,COc1cc(NC(=N)NC(=N)N)cc(OC)c1,"N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide"
DB05116,COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1,Thymectacin
DB03800,O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Deoxyuridine monophosphate
DB00293,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1,Raltitrexed
DB08734,CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl,"6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE"
DB01890,C[C@H](CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"N,N-Bis(3-(D-gluconamido)propyl)deoxycholamide"
DB02643,CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O,"N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate"
DB01078,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1,Deslanoside
DB01158,CC[N+](C)(C)Cc1ccccc1Br,Bretylium
DB00511,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O,Acetyldigitoxin
DB14515,CC(O)C(=O)[O-].CC(O)C(=O)[O-].[Mg+2],Magnesium lactate
DB00903,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,Etacrynic acid
DB01244,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,Bepridil
DB01396,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,Digitoxin
DB01092,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,Ouabain
DB01430,C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,Almitrine
DB14514,CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].[Mg+2],Magnesium levulinate
DB16690,Cc1nc2cc(C(=O)N(C)C)cc(O[C@H]3CCOc4cc(F)cc(F)c43)c2[nH]1,Tegoprazan
DB01188,Cc1cc(C2CCCCC2)n(O)c(=O)c1,Ciclopirox
DB06157,C[C@]12CCC(=NOCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,Istaroxime
DB09020,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,Bisacodyl
DB00390,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,Digoxin
DB04892,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12,Phenserine
DB09149,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1,Florbetapir (18F)
DB00746,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,Deferoxamine
DB05938,OC1CN(CCCOCCc2ccc3sccc3c2)C1,Edonerpic
DB09148,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1,Florbetaben (18F)
DB09151,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F],Flutemetamol (18F)
DB02689,N[C@@H](CSCCS(N)(=O)=O)C(=O)O,S-{2-[Amino(Dihydroxy)-Lambda~4~-Sulfanyl]Ethyl}-D-Cysteine
DB03144,N=C(NO)NCCC[C@H](N)C(=O)O,N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine
DB03731,N[C@@H](CSCC[B-](O)(O)O)C(=O)O,S-2-(Boronoethyl)-L-Cysteine
DB04585,N[C@@H](CC/C=C/[B-](O)(O)O)C(=O)O,DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID
DB01983,N[C@@H](CCCC[B-](O)(O)O)C(=O)O,2(S)-Amino-6-Boronohexanoic Acid
DB02115,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,Daidzin
DB00822,CCN(CC)C(=S)SSC(=S)N(CC)CC,Disulfiram
DB05812,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12,Abiraterone
DB05667,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,Levoketoconazole
DB00357,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,Aminoglutethimide
DB13242,CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC,Bucladesine
DB00535,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,Cefdinir
DB04821,CN1Cc2c(N)cccc2C(c2ccccc2)C1,Nomifensine
DB11994,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,Diacerein
DB07453,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,alpha-Naphthoflavone
DB09338,COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O,Mersalyl
DB08413,C[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1,METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER
DB02264,O=C(O)[C@@H]1O[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O,O2-Sulfo-Glucuronic Acid
DB04409,O=S(=O)([O-])c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2c1,Naphthalene Trisulfonate
DB06589,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,Pazopanib
DB00686,O=S(=O)(O)O[C@@H]1[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]2CO[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)OC[C@H]1O,Pentosan polysulfate
DB03959,O=S(=O)(O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@@H]1O,"N,O6-Disulfo-Glucosamine"
DB01901,O=S(=O)(O)OC[C@H]1O[C@@](COS(=O)(=O)O)(O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O,Sucrosofate
DB01025,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,Amlexanox
DB08238,Nc1cccc2cc(S(=O)(=O)O)ccc12,5-aminonaphthalene-2-sulfonic acid
DB05785,CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O,LGD-1550
DB01029,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,Irbesartan
DB00570,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,Vinblastine
DB03643,NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3[O-])nc2c1,CRA_1144
DB00522,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,Bentiromide
DB04461,Cc1c2[nH]c(c1CCC(=O)O)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)C2,Coproporphyrinogen III
DB03727,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,Coproporphyrin I
DB16637,Cc1ccsc1C(=O)Nc1cc(CN2CCN(C(=O)CO)CC2)ccc1/C=C/c1n[nH]c2ccccc12,KW-2450 free base
DB08513,Cc1cccc(Nc2nc(Nc3ccc(CC(=O)O)cc3)ncc2C(N)=O)c1,[4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID
DB15399,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1,BMS-754807
DB06075,C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1,Linsitinib
DB08055,Clc1ccccc1Nc1ncc(-c2ccccc2)n2cncc12,"N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine"
DB08057,Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)cc2n2cncc12,"N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine"
DB08056,Cc1cccc(C)c1Nc1ncc(-c2ccccc2)n2cncc12,"N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine"
DB07297,c1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1,"5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE"
DB16656,CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1,Zotiraciclib
DB04395,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@H](O)[C@H]1O,Phosphoaminophosphonic Acid-Adenylate Ester
DB04003,CC(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1,{4-[(2S)-2-Acetamido-3-({(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl}amino)-3-oxopropyl]-2-phosphonophenoxy}acetic acid
DB07146,c1ccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1,"2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE"
DB06925,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1,3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
DB03023,CC(C)(C)n1[nH+]c(-c2ccc(Cl)cc2)c2c(N)ncnc21,"1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine"
DB01830,CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21,AP-22408
DB09079,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,Nintedanib
DB00941,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21,Hexafluronium
DB00382,Nc1c2c(nc3ccccc13)CCCC2,Tacrine
DB00944,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1,Demecarium
DB00772,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,Malathion
DB08200,CCCCCCP(=O)(O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C,(1R)-menthyl hexyl phosphonate group
DB07681,CCCCCCCCCCCCS(=O)(=O)[O-],DODECANESULFONATE ION
DB08201,CCCCCCP(=O)(O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C,(1S)-menthyl hexyl phosphonate group
DB03672,c1ccc(CNc2c3c(nc4ccccc24)CCCC3)cc1,9-N-Phenylmethylamino-Tacrine
DB07940,Ic1cccc(CNc2c3c(nc4ccccc24)CCCC3)c1,"9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE"
DB00989,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,Rivastigmine
DB01408,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,Bambuterol
DB00674,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,Galantamine
DB01221,CNC1(c2ccccc2Cl)CCCCC1=O,Ketamine
DB00449,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,Dipivefrin
DB01057,CCOP(=O)(OCC)SCC[N+](C)(C)C,Echothiophate
DB00545,CN(C)C(=O)Oc1ccc[n+](C)c1,Pyridostigmine
DB02621,C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2,Latrunculin A
DB12941,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,Darolutamide
DB09124,CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,Medrogestone
DB06680,COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C,Asoprisnil
DB04787,Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2,Tanaproget
DB00378,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,Dydrogesterone
DB06789,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,Hydroxyprogesterone caproate
DB00294,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC,Etonogestrel
DB13857,CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C,Demegestone
DB05253,COCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,Telapristone acetate
DB02998,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,Metribolone
DB09389,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,Norgestrel
DB06730,C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,Gestodene
DB09123,C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N,Dienogest
DB02950,NC1=NC(=O)C([C@H]2CCNC(=O)C3=NC(Br)=C[C@H]32)=N1,Hymenialdisine
DB02052,O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O,Indirubin-3'-monoxime
DB03428,COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,SU9516
DB04014,O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1,Alsterpaullone
DB08142,O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl,AT-7519
DB02116,Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21,Olomoucine
DB16652,Nc1nccc(-c2ccc(O)c(-c3ccnc(N)n3)n2)n1,Avotaciclib
DB06195,CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,Seliciclib
DB07394,CC[C@H]1O[C@]2(C)[C@H](OC(C)=O)[C@@]1(C)O[C@@H](/C=C/C=C/C=C/c1oc(=O)cc(OC)c1C)[C@@H]2O,AUROVERTIN B
DB08399,Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,Piceatannol
DB08629,CC(C)C[C@H](N)CN1CCCN2CCC[C@H]21,"N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE"
DB08217,CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1O,"S-[(1-Hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate"
DB01649,Cn1c[n+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21,7-methyl-GpppA
DB02716,C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,7-methyl-guanosine-5'-triphosphate
DB01960,CN1CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,"7-methyl-7,8-dihydroguanosine-5'-diphosphate"
DB13191,CN(CC(=O)O)C(=N)NP(=O)(O)O,Phosphocreatine
DB03042,O=C(O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,5-Phosphoarabinonic Acid
DB02093,O=C(NO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,5-phospho-D-arabinohydroxamic acid
DB02007,O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,alpha-D-glucose 6-phosphate
DB02548,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,D-glucitol 6-phosphate
DB04493,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,Fructose-6-phosphate
DB02076,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,6-phospho-D-gluconic acid
DB03581,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,Glucose-6-Phosphate
DB03222,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,dATP
DB07479,O[C@@H]1[C@H](O)Cc2c(ccc3ccc4ccccc4c23)[C@H]1O,"(1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL"
DB00987,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,Cytarabine
DB00451,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,Levothyroxine
DB12228,O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,Telcagepant
DB04869,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,Olcegepant
DB01083,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,Orlistat
DB02457,CCCCCCCCCCC[P@@H](=O)OCCCC,Undecyl-Phosphinic Acid Butyl Ester
DB00135,N[C@@H](Cc1ccc(O)cc1)C(=O)O,Tyrosine
DB00765,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,Metyrosine
DB03552,N[C@@H](Cc1cccc(O)c1)C(=O)O,3-Tyrosine
DB00509,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,Dextrothyroxine
DB03615,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,Ribostamycin
DB04839,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,Cyproterone acetate
DB07202,Cc1cc(-c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)on1,6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE
DB12978,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,Pexidartinib
DB07167,CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1,5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE
DB12147,COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,Erdafitinib
DB06080,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,Linifanib
DB01268,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,Sunitinib
DB07542,CC(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(=O)O,5-Amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid
DB08740,CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1,"CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE"
DB01050,CC(C)Cc1ccc(C(C)C(=O)O)cc1,Ibuprofen
DB04653,CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CF,N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1S)-3-fluoro-1-(4-hydroxybenzyl)-2-oxopropyl]-L-leucinamide
DB04276,CC(C)C[C@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCC[NH+]=C(N)N,4-[[(2S)-2-[[(2S)-3-Carboxy-2-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butyl-(diaminomethylidene)azanium
DB07627,CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@@H]1CO[C@H](O)C1,(2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE
DB12334,CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C,Milataxel
DB00361,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2,Vinorelbine
DB06137,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,Tirbanibulin
DB15534,COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2,Colchiceine
DB01179,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,Podofilox
DB05284,COc1ccc(C[C@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O,CA4P
DB11641,CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)C[N@](Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32,Vinflunine
DB00541,CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,Vincristine
DB01394,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,Colchicine
DB03608,N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1,Diminazene
DB08763,N=C(N)c1ccc([C@H](NC(=O)OCc2ccccc2)P(=O)(O)O)cc1,[N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE
DB06840,CCOB(OCC)[C@@H](N)CCCCN,"diethyl [(1R)-1,5-diaminopentyl]boronate"
DB01741,NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3[O-])nc2c1,CRA_17693
DB03555,C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O,CRA_11092
DB02063,N=C(N)c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)O)cc(Br)c3[O-])[nH]c2c1,CRA_16847
DB04432,Cc1c(F)c(Oc2cccc(C(=N)N)c2)[nH+]c(Oc2cccc(C(=N)N)c2)c1F,ZK-805623
DB02989,CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O,CRA_10972
DB01705,NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(=[NH2+])[NH3+])cc4[nH]3)[nH]c2c1,Bis(5-Amidino-Benzimidazolyl)Methane
DB06918,Cc1ccccc1-c1cc2ccc(C(=N)N)cc2[nH]1,2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE
DB01876,N=C(N)c1ccc2[nH]c(C(=O)c3nc4ccc(C(=N)N)cc4[nH]3)nc2c1,Bis(5-Amidino-2-Benzimidazolyl)Methanone
DB02875,NC(=[NH2+])c1ccc2[nH]c(-c3cc(F)ccc3[O-])nc2c1,CRA_1802
DB03595,NC(=[NH2+])c1ccc2[nH]c(-c3cc(OC(F)(F)F)ccc3[O-])nc2c1,CRA_9785
DB04215,Cc1cc(Br)c([O-])c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1,CRA_9076
DB07368,CS(=O)(=O)c1ccc(C(=N)N)cc1,4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE
DB04470,CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1[O-],CRA_10656
DB03374,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"3,5-Diiodotyrosine"
DB02269,C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(C(=N)N)c2)cc1,[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium
DB04238,N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(=O)O)c1,N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid
DB03173,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3[O-])cc2c1,CRA_10433
DB02084,COc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)O)cc(-c2nc3ccc(C(=N)N)cc3[nH]2)c1[O-],CRA_17312
DB01745,COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester
DB03081,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,"[N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine"
DB01836,O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1,"[4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone"
DB04125,CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine
DB04791,N=C(N)c1ccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc2cccc(C(=N)N)c2)cc1,"2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL"
DB08184,Cc1ccccc1-c1cc2cc(C(=N)N)ccc2[nH]1,2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
DB04246,N=C(N)c1ccc2nc(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)[nH]c2c1,CRA_23653
DB04793,N=C(N)c1ccc(O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Oc2cccc(C(=N)N)c2)cc1,"1,4:3,6-Dianhydro-2-O-(3-carbamimidoylphenyl)-5-O-(4-carbamimidoylphenyl)-D-glucitol"
DB04790,N=C(N)c1cccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc2cccc(C(=N)N)c2)c1,"2,5-bis-O-{3-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-D-glucitol"
DB01771,NC(=[NH2+])c1cc2cc(-c3cccc(OC4CCCC4)c3[O-])[nH]c2cc1Cl,CRA_10991
DB04336,N=C(N)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1,1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea
DB01737,COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,"Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester"
DB04442,NC(=[NH2+])c1ccc2[nH]c(-c3ccc[nH]c3=O)nc2c1,"Imino[2-(2-oxo-1,2-dihydro-3-pyridinyl)-1H-benzimidazol-5-yl]methanaminium"
DB02366,N=C(N)c1cc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,CRA_10762
DB04424,COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1,RPR128515
DB03443,NC(N)c1ccc2c(c1)[nH]c1[n+]2[Zn][n+]2c([nH]c3cc(C(N)N)ccc32)C1=O,bis(5-amidino-benzimidazolyl)methanone zinc
DB02081,N=C(N)c1ccc(C[C@@H]2CCCC[C@@H](Cc3ccc(C(=N)N)cc3)C2=O)cc1,Bis-Benzamidine
DB03417,CC(C)(C)NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)[C@H](C=O)CCCN=C(N)N)CC1,"(2S,3R)-2-[[4-(Tert-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethylideneamino)-3-formylhexanoic acid"
DB02812,CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1,RWJ-56423
DB04792,N=C(N)c1ccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc2ccc(C(=N)N)cc2)cc1,"2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL"
DB02288,Cc1cc(Br)c([O-])c(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1,CRA-9334
DB07491,Nc1c(Br)c(C(=O)O)c(Br)c(C(=O)O)c1Br,"5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid"
DB02112,CC(=N)N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1,Zk-806450
DB02354,Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C,4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine
DB03373,CC(=N)N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1,ZK-806711
DB07985,COC(=O)C[C@H](CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1,+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE
DB02744,N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1,RPR131247
DB04563,N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(Br)c3O)cc2c1,CRA_9678
DB03337,N=C(N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1,1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea
DB04107,CCOC(=O)CO/N=C(/c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2)n3C)CC1,[(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester
DB04301,N=C(N)c1ccc2nc(C(O)(O)c3nc4ccc(C(=[NH2+])[NH3+])cc4[nH]3)[nH]c2c1,Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate
DB03213,N=C(N)c1ccc2nc(C(=O)c3nc4cc(C(=[NH2+])[NH3+])ccc4[nH]3)[nH]c2c1,Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone
DB03016,N=C(N)c1ccc2nc(-c3ncccc3O)[nH]c2c1,CRA_1801
DB07229,COc1cc(-c2ccccc2)c([O-])c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1,"3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE"
DB04008,NC(=[NH2+])c1ccc2[n-]c(Cc3nc4cc(C(N)=[NH2+])ccc4[n-]3)nc2c1.[Zn+2],Zinc;[amino-[2-[[5-[amino(azaniumylidene)methyl]benzimidazol-1-id-2-yl]methyl]benzimidazol-1-id-5-yl]methylidene]azanium
DB06923,Cc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1,2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
DB02463,NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)cc2c1,2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine
DB03251,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1,RWJ-51084
DB04269,N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O,Cyclotheonamide A
DB01805,CC(C)OP(=O)(O)OC[C@H](N)C(=O)O,Monoisopropylphosphorylserine
DB08420,N#Cc1cccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)B(O)O)c1,1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID
DB04391,CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)NCCCCN=C(N)N)C[C@@H]2CC[C@@H](OS(=O)(=O)O)C[C@@H]21,Aeruginosin 98-B
DB01973,N[C@@H](COS(=O)(=O)Cc1ccccc1)C(=O)O,O-Benzylsulfonyl-Serine
DB00938,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,Salmeterol
DB05039,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,Indacaterol
DB00598,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,Labetalol
DB01001,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,Salbutamol
DB01238,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,Aripiprazole
DB06814,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1,Protokylol
DB06216,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,Asenapine
DB00248,C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,Cabergoline
DB00221,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,Isoetharine
DB09273,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,Doxofylline
DB01102,Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1,Arbutamine
DB01203,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,Nadolol
DB00489,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,Sotalol
DB00960,CC(C)NCC(O)COc1cccc2[nH]ccc12,Pindolol
DB00871,CC(C)(C)NCC(O)c1cc(O)cc(O)c1,Terbutaline
DB01580,C=CCOc1ccccc1OCC(O)CNC(C)C,Oxprenolol
DB00373,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,Timolol
DB13624,CNC(C)Cc1ccccc1OC,Methoxyphenamine
DB00901,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1,Bitolterol
DB01182,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,Propafenone
DB13139,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1,Levosalbutamol
DB04861,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,Nebivolol
DB01288,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,Fenoterol
DB04846,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,Celiprolol
DB01366,CC[C@@H](NC(C)C)[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12,Procaterol
DB07543,CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12,(S)-carazolol
DB01214,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,Metipranolol
DB01136,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,Carvedilol
DB00816,CC(C)NCC(O)c1cc(O)cc(O)c1,Orciprenaline
DB01359,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1,Penbutolol
DB09082,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,Vilanterol
DB08808,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,Bupranolol
DB00335,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,Atenolol
DB09204,CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,Arotinolol
DB00925,CC(COc1ccccc1)N(CCCl)Cc1ccccc1,Phenoxybenzamine
DB09013,CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1,Befunolol
DB00612,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,Bisoprolol
DB12248,CC(C)(C)NCC(O)c1ccccc1Cl,Tulobuterol
DB09185,CCOc1ccccc1OCC1CNCCO1,Viloxazine
DB01291,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,Pirbuterol
DB11587,CCN(C)[C@@H](C)[C@H](O)c1ccccc1,Etafedrine
DB01193,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,Acebutolol
DB00195,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,Betaxolol
DB00521,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,Carteolol
DB01210,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,Levobunolol
DB09080,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,Olodaterol
DB01295,COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,Bevantolol
DB00571,CC(C)NCC(O)COc1cccc2ccccc12,Propranolol
DB08807,Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1,Bopindolol
DB00127,NCCCNCCCCNCCCN,Spermine
DB00983,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,Formoterol
DB01151,CNCCCN1c2ccccc2CCc2ccccc21,Desipramine
DB05590,CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2,Bedoradrine
DB00264,COCCc1ccc(OCC(O)CNC(C)C)cc1,Metoprolol
DB00866,C=CCc1ccccc1OCC(O)CNC(C)C,Alprenolol
DB01274,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,Arformoterol
DB01966,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,Di-Stearoyl-3-Sn-Phosphatidylethanolamine
DB03747,CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1,N-Acetyl-glucosamine thiazoline
DB02813,CC(=O)N[C@H]1C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O,"2-Acetamido-2-Deoxy-D-Glucono-1,5-Lactone"
DB03861,CC(=O)N[C@H]1NC[C@H](CO)[C@H](O)[C@@H]1O,"(2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-hydroxymethyl-piperidine"
DB07477,O=C(O)Cc1ccc(-c2ccccc2)cc1,Felbinac
DB07224,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC,"N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ALANINE"
DB07223,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC,"METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE"
DB07225,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC,"N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ISOLEUCINE"
DB07219,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)[C@@H](C)CC,"BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE"
DB02148,CC(=O)[C@@H](N)COCc1ccccc1,3-Amino-4-Oxybenzyl-2-Butanone
DB04579,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O,"N-{[(2S,3S)-3-(Ethoxycarbonyl)-2-oxiranyl]carbonyl}-L-threonyl-L-isoleucine"
DB02855,CCCNC(=O)[C@@H](O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline
DB02685,Cc1cccc(C[C@H](N)C(=O)O)c1,3-Methylphenylalanine
DB03588,O=C(O)C(c1ccccc1)c1ccccc1,Diphenylacetic acid
DB04126,CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CC(=O)O,N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane
DB07160,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,"N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE"
DB07231,CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O,"N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE"
DB07324,Cc1cc(C#Cc2ccccc2CNn2ccoc2=O)nc(N)n1,"3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE"
DB08788,CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1,"3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE"
DB07877,CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21,"8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE"
DB07502,Oc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1,"4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol"
DB02840,CCc1cc(-c2n[nH]c(C(=O)O)c2-c2ccc3c(c2)OCO3)c(O)cc1O,"4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid"
DB08557,COCCNc1cc(-n2c3c(c4ccccc42)C(=O)CCC3)ccc1C(N)=O,"2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide"
DB00615,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,Rifabutin
DB02424,COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,Geldanamycin
DB07601,Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Cl,"4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol"
DB07100,Oc1cc(O)c(-c2[nH]ncc2N2CCNCC2)cc1Cl,"4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL"
DB02550,C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21,"8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine"
DB06957,CS(=O)(=O)c1ccc(CN2CCN(c3cn[nH]c3-c3cc(Cl)c(O)cc3O)CC2)cc1,"4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL"
DB06958,CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1N1CCNCC1,"5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE"
DB06964,CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,"5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE"
DB07325,Cc1cc(CNS(=O)(=O)c2cccc(N/C=C3\CCOC3=O)c2)nc(N)n1,N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
DB02359,CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc21,"9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine"
DB03749,CCc1cc(-c2n[nH]cc2-c2c[nH]cn2)c(O)cc1O,"4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole"
DB04054,CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21,"9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine"
DB08789,CCNC(=O)c1cc2c(-c3ccc(Cl)cc3Cl)nc(N)nc2s1,"2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE"
DB03899,CCCCn1c(Cc2ccc(OC)cc2)nc2c(N)ncnc21,9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine
DB07594,CCc1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O,CCT-018159
DB03809,CCCCn1c(Cc2cccc(OC)c2)nc2c(N)ncnc21,9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine
DB08197,Cc1nc(N)nc2c1/C(=N/O)C[C@@H](c1ccc(F)cc1-c1cccnc1)C2,"(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime"
DB02754,CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21,"9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine"
DB03093,COc1ccc(OC)c(Cc2nc3nc(F)nc(N)c3[nH]2)c1,"8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine"
DB04505,C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21,"8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine"
DB07317,O=C1OCC/C1=C\Nc1ccccc1,(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
DB08442,Cc1ccccc1[C@H]1CCCN1C(=O)c1ccc(O)cc1O,"4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol"
DB07495,CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,"5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE"
DB06961,CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,"5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide"
DB06070,CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](OC(=O)CN)CC4)c3)c2C1,SNX-5422
DB08436,CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c(N)ncnc21,"8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-"
DB08787,Nc1ncc(/N=N/c2ccccc2)c(-c2ccc(Cl)cc2Cl)n1,"4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine"
DB05134,C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(=N)O)[C@@H](OC)/C=C\C=C(/C)C(O)=NC(=CC1=O)C2=O,Tanespimycin
DB06969,CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1,"2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide"
DB07319,Nc1nc(N)nc(-c2cc3ccccc3cc2Br)n1,"6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE"
DB03137,C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21,"8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine"
DB04254,CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c(N)nc(F)nc21,"8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine"
DB12442,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,Alvespimycin
DB08443,O=C(c1c(O)cc(O)cc1O)n1cccc1,"2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol"
DB00716,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,Nedocromil
DB03504,CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21,"9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine"
DB08786,COCCOc1cc(C)nc(N)n1,4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine
DB04588,NS(=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1,"N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE"
DB06956,CC(=O)c1ccc(NC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1,"N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE"
DB09078,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,Lenvatinib
DB12742,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1,Amuvatinib
DB15685,COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1,Selpercatinib
DB08875,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,Cabozantinib
DB01809,Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1,"1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine"
DB08661,Cc1cn([C@@H]2C[C@@H](O)[C@H](CN3CCCC3)O2)c(=O)[nH]c1=O,"1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione"
DB03186,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,Adenylate-3'-phosphate-[[2'-deoxy-uridine-5'-phosphate]-3'-phosphate]
DB03447,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O,Uridylyl-2'-5'-phospho-adenosine
DB02098,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O,Adenosine-2'-5'-Diphosphate
DB04514,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)c2[nH]1,Uridylyl-2'-5'-phospho-guanosine
DB01961,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,Cytidine 3'-monophosphate
DB02805,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(=O)[nH]1,Arabinouridine 3'-phosphate
DB02363,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O,2'-Monophosphoadenosine-5'-Diphosphate
DB02573,Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)n1,"2'-deoxycytidine-2'-deoxyadenosine-3',5'-monophosphate"
DB02714,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1,3'-Uridinemonophosphate
DB03726,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,Purine Riboside-5'-Monophosphate
DB03448,O=c1ccn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1,2'-Deoxyuridine 3'-Monophosphate
DB03155,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2F)c(=O)[nH]1,2'-fluoro-2'-deoxyuridine 3'-monophosphate
DB03326,Nc1ccn(C2CC(OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3O)C(CO)O2)c(=O)n1,"Deoxycytidylyl-3',5'-guanosine"
DB03512,O=c1ccn([C@@H]2O[C@@H](CO)[C@H]3O[V](=O)(O)(O)O[C@@H]32)c(=O)[nH]1,"Uridine-2',3'-vanadate"
DB03765,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1,2'-cytidylic acid
DB08596,Cc1cn([C@H]2C[C@H](O)[C@@H](CN3CCCCC3)O2)c(=O)[nH]c1=O,5'-deoxy-5'-piperidin-1-ylthymidine
DB01842,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,3'-Phosphate-Adenosine-5'-Diphosphate
DB07474,Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4ccccn4)cc[nH]c3=O)nc12,3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE
DB07156,O=C1NC(=O)c2ccc(Br)cc2/C1=C/Nc1ccc(CN2CCCC2)cc1,"(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione"
DB03381,CCCCCCCCCCCCCCCC=O,Hexadecanal
DB02451,CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,B-nonylglucoside
DB04233,CCCCCCCCOCCOCCOCCOCCO,(Hydroxyethyloxy)Tri(Ethyloxy)Octane
DB03152,CCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,B-2-Octylglucoside
DB01728,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,"1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine"
DB04450,CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,Heptyl 1-Thiohexopyranoside
DB13581,CCN(CC)CC(C)OC(=O)[C@H]1CCCC[C@]1(O)C1CCCCC1,Rociverine
DB01337,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1,Pancuronium
DB01224,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,Quetiapine
DB00280,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,Disopyramide
DB00424,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2,Hyoscyamine
DB00376,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,Trihexyphenidyl
DB14185,CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21,Aripiprazole lauroxil
DB01336,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3,Metocurine
DB09167,CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,Dosulepin
DB00986,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,Glycopyrronium
DB01338,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1,Pipecuronium
DB00835,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,Brompheniramine
DB01148,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,Flavoxate
DB00940,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,Methantheline
DB00725,C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-],Homatropine methylbromide
DB01409,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12,Tiotropium
DB12278,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,Propiverine
DB00246,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,Ziprasidone
DB09076,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,Umeclidinium
DB00747,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,Scopolamine
DB04834,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,Rapacuronium
DB00342,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,Terfenadine
DB01036,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,Tolterodine
DB01403,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,Methotrimeprazine
DB00804,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,Dicyclomine
DB00505,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,Tridihexethyl
DB11235,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,Thonzylamine
DB01231,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,Diphenidol
DB01075,CN(C)CCOC(c1ccccc1)c1ccccc1,Diphenhydramine
DB00572,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2,Atropine
DB09262,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,Imidafenacin
DB01062,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,Oxybutynin
DB00907,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,Cocaine
DB01591,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,Solifenacin
DB09300,CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,Butylscopolamine
DB00622,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,Nicardipine
DB00728,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1,Rocuronium
DB00809,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,Tropicamide
DB08801,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,Dimetindene
DB06702,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1,Fesoterodine
DB01069,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,Promethazine
DB11181,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2,Homatropine
DB00767,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,Benzquinamide
DB00462,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-],Methscopolamine bromide
DB00392,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,Profenamine
DB00363,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,Clozapine
DB00934,CNCCCC12CCC(c3ccccc31)c1ccccc12,Maprotiline
DB00332,CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2,Ipratropium
DB00434,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,Cyproheptadine
DB00387,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,Procyclidine
DB06787,C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1,Hexocyclium
DB06153,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,Pizotifen
DB00383,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,Oxyphencyclimine
DB01239,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,Chlorprothixene
DB00508,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,Triflupromazine
DB00408,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,Loxapine
DB00517,CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-],Anisotropine methylbromide
DB09089,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,Trimebutine
DB08897,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,Aclidinium
DB00334,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,Olanzapine
DB00496,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,Darifenacin
DB00483,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-],Gallamine triethiodide
DB01142,CN(C)CCC=C1c2ccccc2COc2ccccc21,Doxepin
DB00202,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,Succinylcholine
DB01085,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,Pilocarpine
DB01625,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,Isopropamide
DB00446,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,Chloramphenicol
DB14069,CCOC/C=C/c1ccc(-c2nc(-c3ccc(NC(C)C)cc3)c(-c3ccc(NC(C)C)cc3)[nH]2)cc1,ONT-093
DB14066,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,Tetrandrine
DB06191,O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1,Zosuquidar
DB14063,COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,Dexverapamil
DB09031,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,Miltefosine
DB14061,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,Hycanthone
DB06240,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2,Tariquidar
DB14072,CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C,Reversin 121
DB14067,O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1,Dofequidar
DB14062,C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C,Concanamycin A
DB04881,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2,Elacridar
DB14068,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1,Dexniguldipine
DB00813,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,Fentanyl
DB14071,N[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,Desmethylsertraline
DB04877,C/C=C1/CN(C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1C2C(=O)OC,Voacamine
DB14070,COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2,HM-30181
DB14064,CC(C)C(C#N)(CCCN(C)CCc1ccccc1)c1ccccc1,Emopamil
DB14065,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,Lomerizine
DB00661,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,Verapamil
DB04905,CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,Tesmilifene
DB00778,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,Roxithromycin
DB16407,[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O,Azvudine
DB16165,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,Finerenone
DB00393,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,Nimodipine
DB06780,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,Desoxycorticosterone acetate
DB01134,CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,Desoxycorticosterone pivalate
DB04652,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,Corticosterone
DB00700,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13,Eplerenone
DB01023,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,Felodipine
DB08465,COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC,"2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE"
DB08292,O=C1CCC/C=C\CCOC(=O)c2c(O)cc(O)c(Cl)c2C1,"(5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE"
DB03758,C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,Radicicol
DB08464,COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cc(O)c(OC)cc1O,"METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE"
DB08045,NCCCOc1ccc(-c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1,"4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL"
DB08293,O=C1CCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1,"(5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE"
DB08153,O=C1CCCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1,"(5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE"
DB08346,O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1,"(5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE"
DB12622,C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,Lupeol
DB03925,CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)[C@@H](O)c1nnc(C(C)(C)C)o1,Freselestat
DB02341,CC(C)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)C(F)(F)F)C(C)C,"Mdl 101,146"
DB01197,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,Captopril
DB01630,CCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1,SC-74020
DB04866,O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,Halofuginone
DB02090,COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCCO)C(=O)NO)C1=O,A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor
DB04140,COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1,1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide
DB08030,N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1,3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide
DB07988,CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1,"2-[3-(5-Mercapto-[1,3,4]thiadiazol-2yl)-ureido]-N-methyl-3-pentafluorophenyl-propionamide"
DB07987,O=C(C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)Nc1n[nH]c(=S)s1,"[2-(5-Mercapto-[1,3,4]thiadiazol-2-ylcarbamoyl)-1-phenyl-ethyl]-carbamic acid benzyl ester"
DB08643,COC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NCc1ccc(-c2ccccc2)cc1)C(C)C,2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER
DB08507,CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1,N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID
DB07986,O=C(O)CNS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1,[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID
DB01877,CON[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1,"N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide"
DB03368,CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O,"5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione"
DB02449,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1,3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid
DB04416,COCC#CC[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O,"R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid"
DB02350,COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO)cc1,"N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide"
DB04232,COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1,N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide
DB07390,CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1n[nH]c(=S)s1,"2-[3-(5-Mercapto-[1,3,4]thiadiazol-2-yl)-ureido]-N-methyl-3-phenyl-propionamide"
DB08029,O=C(CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO,N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide
DB02367,CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1,(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine
DB04132,CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,S-Hexylglutathione
DB03602,N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)NCC(=O)O)C(=O)O,S-benzylglutathione
DB13014,Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Hypericin
DB03003,N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O,Glutathione sulfonic acid
DB02943,COc1ccc(CSC[C@H](NC(=O)CCCN)C(=O)NCC(=O)O)cc1,N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine
DB03619,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,Deoxycholic acid
DB02360,O=C(c1ccc2ccccc2c1)[C@@H](c1cccc2ccccc12)P(=O)(O)O,Bis-Napthyl Beta-Ketophosphonic Acid
DB04016,CN(C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1,2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid
DB02062,C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)(O)[C@H](C)N)C(=O)O,"N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine"
DB02557,CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,Phosphoramidon
DB02597,CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O,"[2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala"
DB08626,O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1,Thiorphan
DB08575,SC[C@@H](Cc1ccccc1)c1nc2c[nH+]ccc2[nH]1,"2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM"
DB00886,O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1,Omapatrilat
DB11623,COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)O,Candoxatrilat
DB02558,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](S)Cc1ccccc1)C(=O)O,N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine
DB09292,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O,Sacubitril
DB05796,CCOC(=O)[C@H](CCc1ccccc1)CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1,Daglutril
DB00616,COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,Candoxatril
DB06472,N=C(N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3)cc2)cc1,Fradafiban
DB00775,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,Tirofiban
DB04863,COC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(=N)NC(=O)OC)cc3)cc2)NC1=O,Lefradafiban
DB04141,CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol"
DB08690,COC1=C(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(C)C1=O,Ubiquinone Q2
DB07778,C[C@@]1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,(S)-famoxadone
DB07401,CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,Azoxystrobin
DB07636,CCCCCCCC1=C(O)c2ncsc2C(=O)C1=O,"5-Heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione"
DB08453,CCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-],2-Nonyl-4-quinolinol 1-oxide
DB08330,CO/C=C(/C(=O)OC)c1ccccc1/C=C/c1ccccc1,METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE
DB04799,CCCCCCCCCCCC1=C(O)C(=O)c2scnc2C1=O,"6-Hydroxy-5-undecyl-4,7-benzothiazoledione"
DB07763,C[C@@]1(c2ccc(F)cc2F)OC(=O)N(Nc2ccccc2)C1=O,"(5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZOLIDINE-2,4-DIONE"
DB07369,Cc1[nH]c(CC2=c3cc(S(=O)(=O)N(C)c4cccc(Cl)c4)ccc3=NC2=O)c(C)c1C,"N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide"
DB08079,COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1,AMG-208
DB08865,C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,Crizotinib
DB06314,Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1,SGX-523
DB02152,COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,K-252a
DB06995,Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccn1,N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide
DB06896,O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O,"1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide"
DB11800,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,Tivozanib
DB15133,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1,Tepotinib
DB06997,O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1,"2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide"
DB12200,O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12,Tivantinib
DB07969,CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(O)c4)c3n2)CC1,3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
DB11791,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,Capmatinib
DB08791,NC(=O)c1cnc2ccn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2c1,"1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE"
DB01297,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,Practolol
DB01118,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,Amiodarone
DB09068,Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1,Vortioxetine
DB13345,CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,Dihydroergocristine
DB00726,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,Trimipramine
DB06726,CCc1cccc2cc(C(O)CNC(C)(C)C)oc12,Bufuralol
DB08347,CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=N2,4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile
DB00243,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,Ranolazine
DB13781,O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1,Xamoterol
DB08893,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,Mirabegron
DB00217,C/N=C(\NC)NCc1ccccc1,Bethanidine
DB11273,CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,Dihydroergocornine
DB00715,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,Paroxetine
DB11278,C[C@@H]([C@H](O)c1ccccc1)N(C)C,DL-Methylephedrine
DB00187,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,Esmolol
DB09351,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1,Levobetaxolol
DB08558,CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL"
DB01962,N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O,Phosphonotyrosine
DB08834,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,Tauroursodeoxycholic acid
DB09065,CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1,Cobicistat
DB06634,CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1,Casopitant
DB05478,CS(=O)(=O)O.Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1,Pradefovir mesylate
DB04767,CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1)[C@H](C)O,N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID
DB04758,CCS(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1,2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE)
DB07207,N=C(N)c1ccc2[nH]c(-c3n[nH]c(-c4ccccc4)c3O)nc2c1,2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
DB07247,NC(=O)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1,"[2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA"
DB04590,CCOc1cc(O[C@@H]2CCOC2)c(F)c([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1,(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETICACID
DB04593,CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1,3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID
DB04606,CCCOc1ccc2[nH]cc(C[C@@H](NS(=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(C(=N)N)cc3)c2c1,2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
DB08232,Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2n1,"[5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid"
DB08810,CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1,Cinitapride
DB01616,CCN(CCCc1ccccc1)CCCc1ccccc1,Alverine
DB00543,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,Amoxapine
DB06393,FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,Xaliproden
DB00714,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,Apomorphine
DB00490,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,Buspirone
DB00656,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,Trazodone
DB14010,COc1ccc2[nH]cc(CCN(C)C)c2c1,"5-methoxy-N,N-dimethyltryptamine"
DB01392,COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,Yohimbine
DB12540,C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1,Lecozotan
DB00589,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,Lisuride
DB00216,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,Eletriptan
DB04946,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,Iloperidone
DB16629,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)[O-])c1,Serdexmethylphenidate
DB01186,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,Pergolide
DB01618,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,Molindone
DB08815,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,Lurasidone
DB05271,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,Rotigotine
DB00574,CCNC(C)Cc1cccc(C(F)(F)F)c1,Fenfluramine
DB00502,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,Haloperidol
DB09244,Cc1ccc2c(c1)c1c3n2CCNC3CCC1,Pirlindole
DB04908,O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,Flibanserin
DB09289,CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,Tianeptine
DB09128,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,Brexpiprazole
DB00422,COC(=O)C(c1ccccc1)C1CCCCN1,Methylphenidate
DB00320,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,Dihydroergotamine
DB00413,CCCN[C@H]1CCc2nc(N)sc2C1,Pramipexole
DB00952,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,Naratriptan
DB06506,O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1CCc2ccccc2O1,Repinotan
DB01614,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,Acepromazine
DB01175,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,Escitalopram
DB04948,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,Lofexidine
DB05339,Cl.c1ccc2c(c1)OC[C@H](CNCCCOc1ccc3c(c1)OCO3)O2,MN-305
DB00315,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,Zolmitriptan
DB06016,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,Cariprazine
DB04829,CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,Lysergic acid diethylamide
DB01267,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,Paliperidone
DB06684,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,Vilazodone
DB06454,Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1,Sarizotan
DB01149,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,Nefazodone
DB04884,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,Dapoxetine
DB05562,CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1,Naluzotan
DB00904,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,Ondansetron
DB04888,O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1,Bifeprunox
DB00696,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,Ergotamine
DB00734,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,Risperidone
DB00935,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,Oxymetazoline
DB01200,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,Bromocriptine
DB08922,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,Perospirone
DB06446,c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1,Dotarizine
DB06148,CN1CCN2c3ccccc3Cc3ccccc3C2C1,Mianserin
DB04970,Clc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1,Lesopitron
DB12141,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,Gilteritinib
DB00247,CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,Methysergide
DB13025,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,Tiapride
DB01621,CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,Pipotiazine
DB12061,CN1CCN(c2cccc3[nH]c(=O)oc23)CC1,Pardoprunox
DB00669,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,Sumatriptan
DB09304,CN1CCC2=C(C1)c1ccccc1Cc1ccccc12,Setiptiline
DB06538,NC(=O)c1ccc(F)c2c1C[C@@H](N(C1CCC1)C1CCC1)CO2,Robalzotan
DB00751,NC1=NCC2c3ccccc3Cc3ccccc3N12,Epinastine
DB11477,Cc1cccc(C)c1NC1=NCCCS1,Xylazine
DB00433,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,Prochlorperazine
DB00575,Clc1cccc(Cl)c1NC1=NCCN1,Clonidine
DB09194,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CC,Etoperidone
DB11738,C1COC(NC(C2CC2)C2CC2)=N1,Rilmenidine
DB01608,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,Periciazine
DB01624,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,Zuclopenthixol
DB09202,c1ccc(C2CC2)c(OCC2=NCCN2)c1,Cirazoline
DB06707,C[C@H](N)[C@H](O)c1ccc(O)c(O)c1,Levonordefrin
DB06229,Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1,Ocaperidone
DB00629,NC(N)=NN=Cc1c(Cl)cccc1Cl,Guanabenz
DB06764,c1ccc2c(c1)CCCC2C1=NCCN1,Tetryzoline
DB00692,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,Phentolamine
DB00697,Clc1ccc2nsnc2c1NC1=NCCN1,Tizanidine
DB06678,CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1,Esmirtazapine
DB09286,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,Pipamperone
DB00800,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,Fenoldopam
DB00968,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,Methyldopa
DB01018,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,Guanfacine
DB00865,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1,Benzphetamine
DB00484,Brc1c(NC2=NCCN2)ccc2nccnc12,Brimonidine
DB06711,c1ccc2c(CC3=NCCN3)cccc2c1,Naphazoline
DB06694,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,Xylometazoline
DB00457,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,Prazosin
DB05492,Cc1ccc(NCCCN)c([N+](=O)[O-])c1,Epicept NP-1
DB09242,COc1nc(C)nc(Cl)c1NC1=NCCN1,Moxonidine
DB00633,Cc1cccc([C@H](C)c2c[nH]cn2)c1C,Dexmedetomidine
DB00193,COc1cccc(C2(O)CCCCC2CN(C)C)c1,Tramadol
DB09195,FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)c1,Lorpiprazole
DB00964,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,Apraclonidine
DB06623,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,Flupirtine
DB00370,CN1CCN2c3ncccc3Cc3ccccc3C2C1,Mirtazapine
DB05434,CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN(C)C(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)[C@@H](C)CC,ABT-510
DB03935,O=C(O)[C@@H]1O[C@H](O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@H]1O,"1,4-Dideoxy-O2-Sulfo-Glucuronic Acid"
DB03981,O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)O1,"1,4-Dideoxy-5-Dehydro-O2-Sulfo-Glucuronic Acid"
DB04972,N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O,Canfosfamide
DB01242,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,Clomipramine
DB11831,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,Dinitrochlorobenzene
DB03686,N[C@@H](CCC(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O,S-(4-nitrobenzyl)glutathione
DB01834,N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1c2ccccc2-c2ccccc2[C@H]1O)C(=O)NCC(=O)O)C(=O)O,"(9R,10R)-9-(S-glutathionyl)-10-hydroxy-9,10-dihydrophenanthrene"
DB07849,CCCCCCCCCSC[C@H](N)C(=O)O,S-NONYL-CYSTEINE
DB02633,Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)O)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O,Cibacron Blue
DB05460,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,Ezatiostat
DB08370,N[C@@H](CSCc1ccc(Br)cc1)C(=O)O,S-(4-BROMOBENZYL)CYSTEINE
DB08489,CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O,"N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE"
DB08493,CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O,"5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID"
DB08170,COc1ccc(S(=O)(=O)N2CCc3cc(O)c(OC)cc3[C@@H]2C(=O)NO)cc1,"(1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE"
DB13123,CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)C2,OTX-008
DB04396,OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,Thiodigalactoside
DB07312,O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl,"2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE"
DB07270,COc1cc(-c2cccc(N)c2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1,"N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE"
DB02848,CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC,"{4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol"
DB05053,CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2C(=O)C(C)(C)C)o1,MB-07803
DB00131,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Adenosine phosphate
DB05518,CCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1,Managlinat dialanetil
DB07321,COc1cc(-c2ccc(OC)nc2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1,"2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE"
DB04175,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,Mdl-29951
DB08484,Nc1ccc(S(=O)(=O)NC(=O)NCCS)cc1,4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE
DB02778,O=P(O)(O)OC[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,"2,5-Anhydroglucitol-1,6-Biphosphate"
DB03314,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,5-fluorotryptophan
DB02458,N[C@@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O,"S-(2,4-dinitrophenyl)glutathione"
DB04187,N[C@@H](CCC(=O)N[C@@H](CS[C@H]1c2ccccc2-c2ccccc2[C@@H]1O)C(=O)NCC(=O)O)C(=O)O,"(9S,10S)-9-(S-glutathionyl)-10-hydroxy-9,10-dihydrophenanthrene"
DB07342,O=C(Cn1ccnc1)C12CC3CC(CC(C3)C1)C2,1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone
DB06914,Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1,"1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE"
DB03906,C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(C=C)c3=C2)=CC2=[N+]1C(=C4c1ccccc1)C(CCC(=O)O)=C2C,2-Phenylheme
DB02468,C=Cc1c(C)c2n3c1C(c1ccccc1)=C1C(C)C(C=C)C4=Cc5c(C)c(CCC(=O)O)c6n5[Fe+2]3(N41)n1c(c(C)c(CCC(=O)O)c1=C6)=C2,12-Phenylheme
DB04803,C=Cc1c(C)c2n3c1C=C1C(C)=C(CCC(=O)O)C4=[N+]1[Fe]31n3c(c(C)c(C=C)c3O2)C=c2c(C)cc(n21)=C4,Verdoheme
DB09283,CCN(CC)c1cc(C)nc2ncnn12,Trapidil
DB14840,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21,Ripretinib
DB06595,CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,Midostaurin
DB02140,CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc1ccccn1,N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide
DB08526,COC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE
DB02371,O=S(=O)(O)CCNC(CO)(CO)CO,"2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid"
DB02498,NC(=O)c1ccc[n+]([C@@H]2C[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,Carba-nicotinamide-adenine-dinucleotide
DB03072,Cc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccc(F)cc4)CC3)nc12,"2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone"
DB11760,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,Talazoparib
DB02690,Cc1nc2c(O)cccc2c(=O)[nH]1,NU1025
DB07096,Nc1ccc2c3c(cccc13)C(=O)NC2=O,"6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE"
DB09074,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,Olaparib
DB07787,O=c1[nH]c(=O)n(CCCCN2CC=C(c3ccccc3)CC2)c2cccc(F)c12,"5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE"
DB07232,C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1,Veliparib
DB13877,NC(=O)c1ccc(I)c([N+](=O)[O-])c1,Iniparib
DB03509,NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12,2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide
DB04010,COc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1,2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide
DB12332,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,Rucaparib
DB11793,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,Niraparib
DB07330,CCCN1CCC(c2nc3cccc(C(N)=O)c3[nH]2)CC1,A-620223
DB01073,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,Fludarabine
DB01280,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,Nelarabine
DB00631,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,Clofarabine
DB04725,CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1,Licofelone
DB00711,CCN(CC)C(=O)N1CCN(C)CC1,Diethylcarbamazine
DB05431,NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](COc2ccc(F)cc2)O1,MLN-977
DB00471,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,Montelukast
DB00744,CC(c1cc2ccccc2s1)N(O)C(N)=O,Zileuton
DB09285,O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1,Morniflumate
DB13174,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,Rhein
DB01014,O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1,Balsalazide
DB11781,CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO,Tosedostat
DB08040,C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O,Kelatorphan
DB06851,c1ccc(NCc2cccnc2)cc1,N-(pyridin-3-ylmethyl)aniline
DB07099,NCC(=O)Nc1ccc(OCc2ccccc2)cc1,N-[4-(benzyloxy)phenyl]glycinamide
DB07104,NCCCC(=O)Nc1ccc(OCc2ccccc2)cc1,4-amino-N-[4-(benzyloxy)phenyl]butanamide
DB07292,Nc1nc(-c2ccc(O)cc2)cs1,"4-(2-amino-1,3-thiazol-4-yl)phenol"
DB07260,c1ccc(CNc2ccc(OC[C@H]3CCCN3)cc2)cc1,N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
DB07259,NCc1ccc(-c2cccs2)cc1,1-(4-thiophen-2-ylphenyl)methanamine
DB03424,CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,Ubenimex
DB02352,Nc1ncccc1OCc1ccccc1,3-(Benzyloxy)Pyridin-2-Amine
DB07237,O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(-c2ccsc2)cc1,{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
DB07196,CNCc1ccccc1-c1cccs1,N-methyl-1-(2-thiophen-2-ylphenyl)methanamine
DB08466,Oc1ccc(CCc2cc(O)cc(O)c2)cc1,"5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol"
DB07102,N[C@@H](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)O,(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid
DB07258,O[C@@H](c1ccncc1)c1ccc(OCCN2CCCC2)cc1,(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
DB06917,O=C(c1ccncc1)c1ccc(F)cc1,(4-fluorophenyl)(pyridin-4-yl)methanone
DB06828,c1ccn(CCOc2ccc3[nH]ccc3c2)c1,5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole
DB05511,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O,Piclidenoson
DB00640,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Adenosine
DB01223,Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN,Aminophylline
DB00824,CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,Enprofylline
DB00527,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,Cinchocaine
DB08039,CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2,"(3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE"
DB04825,CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1,Prenylamine
DB01100,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,Pimozide
DB00623,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,Fluphenazine
DB04841,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,Flunarizine
DB02868,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CCN4CC=C[C@@](CC)(C[C@@]36OC(=O)N(CCCl)C6=O)[C@H]45)C2)C1,Deacetoxyvinzolidine
DB00836,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,Loperamide
DB00831,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,Trifluoperazine
DB03977,C[N+](C)(C)CCCC[C@H](N)C(=O)O,Trimethyllysine
DB13800,CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].[Ca+2],Calcium levulinate
DB04513,NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12,N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide
DB04209,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,Dequalinium
DB00850,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,Perphenazine
DB01429,CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,Aprindine
DB14109,OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,alpha-Arbutin
DB00491,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,Miglitol
DB14639,C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,Boldenone undecylenate
DB07717,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(CCOCc3cc(F)cc(F)c3)[C@@H](O)CC[C@@H]12,"(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE"
DB07454,C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,(R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
DB01128,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,Bicalutamide
DB08899,CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F,Enzalutamide
DB07419,C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,S-23
DB01564,C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12,Calusterone
DB07769,C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
DB13946,CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,Testosterone undecanoate
DB06133,COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,Dimethylcurcumin
DB01541,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O,Boldenone
DB01063,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,Acetophenazine
DB08089,O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1,LGD-2226
DB02932,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,(R)-Bicalutamide
DB15647,CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,Ketodarolutamide
DB01481,C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,1-Testosterone
DB11901,CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,Apalutamide
DB01420,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,Testosterone propionate
DB08088,Cc1c(/N=C2\O[C@@H](C(F)(F)F)[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl,"2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile"
DB02266,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,Flufenamic acid
DB11425,O=C(O)CCC/C=C\C[C@H]1[C@H](SC[C@H](O)COc2cccc(Cl)c2)[C@@H](O)C[C@H]1O,Luprostiol
DB12499,CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,Clascoterone
DB07421,C[C@](O)(COc1ccc([N+](=O)[O-])cc1)[C@@H](O)Nc1ccc(C#N)c(C(F)(F)F)c1,"4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile"
DB11429,C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21,Mibolerone
DB13934,N#Cc1ccc(N2CCC[C@@H]2[C@@H](O)C(F)(F)F)cc1C(F)(F)F,Ligandrol
DB00621,C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,Oxandrolone
DB15488,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,Echinacoside
DB07422,C[C@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
DB00984,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,Nandrolone phenpropionate
DB11447,c1ccc2c(c1)Nc1ccccc1S2,Phenothiazine
DB05234,C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,LGD2941
DB08035,Cc1ccc(C)c(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1,"1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE"
DB06412,C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,Oxymetholone
DB08461,CC(C)(C)n1nc(Cc2cccc(O)c2)c2c(N)ncnc21,"3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL"
DB04709,O=C1[C@@H]2[C@H]3CC[C@H](CC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12,"(3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE"
DB07423,CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1,Andarine
DB08087,N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c2ccccc12,"4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE"
DB07039,C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(I)c1,(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
DB06870,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,Tetrahydrogestrinone
DB13155,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,Esculin
DB06718,C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,Stanozolol
DB07286,Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl,BMS-564929
DB00665,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,Nilutamide
DB00858,C[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)CC1=O,Drostanolone
DB00459,COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C,Acitretin
DB04942,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,Tamibarotene
DB00982,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1,Isotretinoin
DB00926,CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C,Etretinate
DB00523,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1,Alitretinoin
DB00799,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,Tazarotene
DB12808,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,Trifarotene
DB12340,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,Navitoclax
DB08871,C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)C[C@@H]8[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4,Eribulin
DB12191,COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C,Obatoclax
DB05103,CCCC(=O)OCOC(=O)C(C)(C)C,AN-9
DB01367,C#CCN[C@@H]1CCc2ccccc21,Rasagiline
DB06307,C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,Apoptone
DB11581,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1,Venetoclax
DB08607,Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,"(5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE"
DB14914,[18F]c1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,Flortaucipir F-18
DB00448,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,Lansoprazole
DB02527,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,Cyclic adenosine monophosphate
DB01790,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]2[C@H]1O,(Rp)-cAMPS
DB00848,c1ccc([C@H]2CN3CCSC3=N2)cc1,Levamisole
DB05913,O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12,OSI-930
DB15233,Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1,Avapritinib
DB02877,C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C,Arotinoid acid
DB03176,CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O,KB-141
DB00279,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,Liothyronine
DB05035,CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O,Eprotirome
DB03181,Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1,"2-[4-(4-Hydroxy-3-Isopropyl-Phenoxy)-3,5-Dimethyl-Phenyl]-2h-[1,2,4]Triazine-3,5-Dione"
DB02106,Oc1ccc(Oc2c(Br)cc(CC(O)O)cc2Br)cc1C(O)NCCc1ccccc1,"[3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid"
DB08085,C=CC(=O)c1ccc(CCCCCC)cc1,1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE
DB03788,Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1,GC-24
DB07425,Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1,Sobetirome
DB03604,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,Tiratricol
DB07747,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CN[C@@H](CO)C2,"(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE"
DB08129,NC[C@H](O)c1cccc(C(F)(F)F)c1,(1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
DB03468,NS(=O)(=O)c1ccc2c(c1)CNCC2,"1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide"
DB04273,Clc1ccc2c(c1Cl)CNCCC2,"8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine"
DB08128,N[C@@H]1[C@@H]2CC[C@H]1c1cccc(C(F)(F)F)c12,"(1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine"
DB07906,O=[N+]([O-])c1ccc2c(c1)CN[C@@H](CO)C2,"[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL"
DB08631,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNCC2,"N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE"
DB07798,O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2,"(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE"
DB07739,O=S(=O)(c1ccc2c(c1)CN[C@@H](CF)C2)N1CCSCC1,"(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE"
DB07045,Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
DB02890,O=c1cc(O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,6-hydroxyuridine-5'-phosphate
DB02447,O=C1N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1O,"3,8,9,10-tetrahydroxy-7-hydroxymethyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione"
DB04645,Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(=O)O,"5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID"
DB08500,OC[C@H]1O[C@@]2(C[C@@H](c3ccc4ccccc4c3)NO2)[C@H](O)[C@@H](O)[C@@H]1O,"(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol"
DB06986,O=C(N[C@@H]1Cc2ccccc2[C@H]1O)c1cc2cc(Cl)sc2[nH]1,"2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE"
DB04083,Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,N(6)-(pyridoxal phosphate)-L-lysine
DB01843,NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O,"(5S,7R,8S,9S,10R)-3-Amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione"
DB03133,Cc1ccc2nc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]c2c1,"2-(Beta-D-Glucopyranosyl)-5-Methyl-1,2,3-Benzimidazole"
DB07949,O=C(O)CO/N=C1\C2=CC=CCC2=N\C1=C1/C(=O)N=C2CC=CC=C21,"({[(3E)-2'-Oxo-2',7'-dihydro-2,3'-biindol-3(7H)-ylidene]amino}oxy)acetic acid"
DB03835,CC(=O)NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O,"N-[(5S,7R,8S,9S,10R)-8,9,10-Trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide"
DB07066,O=C(N[C@@H]1Cc2ccccc2NC1=O)c1cc2cc(Cl)sc2[nH]1,"2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE"
DB03383,O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1,CP-320626
DB08322,O=C(O)C[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,"2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID"
DB02720,NC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,alpha-D-glucopyranosyl-2-carboxylic acid amide
DB02843,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,alpha-D-glucose-1-phosphate
DB04566,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Inosinic Acid
DB03218,CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,N-acetyl-N'-beta-D-glucopyranosyl urea
DB02719,NC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C-(1-hydrogyl-beta-D-glucopyranosyl) formamide
DB04195,C[C@]1(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,Heptulose-2-Phosphate
DB07807,OC[C@H]1CN(CCCc2ccccc2)C[C@@H](O)[C@@H]1O,"(3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDINE-3,4-DIOL"
DB03286,[N-]=[N+]=N[C@]1(C(N)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C-(1-Azido-Alpha-D-Glucopyranosyl) Formamide
DB04643,O=C(O)CCCOc1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1,"4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID"
DB04044,O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1,4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid
DB04644,Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)ccc(OCCCC(=O)O)c1C,"4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID"
DB07792,O=C(CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NCCO,"(S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE"
DB02471,OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21,Nojirimycine Tetrazole
DB02964,O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,"8,9,10-Trihydroxy-7-hydroxymethyl-2-thioxo-6-oxa-1,3-diaza-spiro[4.5]decan-4-one"
DB03479,CN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O,"8,9,10-trihydroxy-7-hydroxymethyl-3-methyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione"
DB07793,NC(=O)CN1C(=O)[C@@H](NC(=O)C2=CC3=C[C@H](Cl)SC3=N2)Cc2ccccc21,"(2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE"
DB02604,O=P(O)(O)OC[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O,2-Deoxy-Glucose-6-Phosphate
DB02320,CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,N-beta-D-glucopyranosylacetamide
DB03392,COP(=O)(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC,"(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester"
DB03354,Cc1nnc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1,"2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole"
DB03067,O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1,"4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid"
DB08151,OC[C@H]1O[C@@]2(CC(c3ccccc3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O,"(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol"
DB01823,O=C1NC(=O)[C@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,Beta-D-Glucopyranose Spirohydantoin
DB04055,CC[n+]1c(C)c(C(=O)OC(C)C)c(-c2ccccc2Cl)c(C(=O)O)c1C(=O)O,"2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium"
DB02519,O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2C1=O,Indirubin-5-sulphonate
DB04013,COC(=O)N[C@]1(C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,1-Deoxy-1-methoxycarbamido-beta-D-gluco-2-heptulopyranosonamide
DB03657,COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,1-deoxy-1-methoxycarbamido-beta-D-glucopyranose
DB08503,Cc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1,"(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol"
DB04642,O=C(O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl,"7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID"
DB04544,CC(=O)N[C@]1(C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,1-Deoxy-1-acetylamino-beta-D-gluco-2-heptulopyranosonamide
DB03250,Cc1ccc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nc2c1,"2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole"
DB04295,O=C(NC(=O)c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,N-(Benzoylcarbamoyl)-beta-D-glucopyranosylamine
DB01979,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,Methyl alpha-D-mannoside
DB02837,O=S(=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,4-(Hydrogen sulfate)-beta-D-galactopyranose
DB04426,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O,Alpha-Methyl-N-Acetyl-D-Glucosamine
DB01818,O=S(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O,O3-Sulfonylgalactose
DB03721,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O,N-acetyl-alpha-neuraminic acid
DB00805,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,Minaprine
DB00354,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,Buclizine
DB00782,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,Propantheline
DB05152,CC[C@@H]1SC2(CCN(C)CC2)NC1=O,NGX267
DB00979,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,Cyclopentolate
DB01233,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,Metoclopramide
DB00810,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,Biperiden
DB00185,CC1O[C@@]2(CS1)CN1CCC2CC1,Cevimeline
DB00420,CN(C)CCCN1c2ccccc2Sc2ccccc21,Promazine
DB04843,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,Mepenzolate
DB11156,CN1CCCN=C1/C=C/c1cccs1,Pyrantel
DB05766,Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,Norclozapine
DB00366,CN(C)CCOC(C)(c1ccccc1)c1ccccn1,Doxylamine
DB00777,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2,Propiomazine
DB00340,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,Metixene
DB11855,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,Revefenacin
DB00771,C[N@+]12CC[C@H](CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,Clidinium
DB00942,OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1,Cycrimine
DB00670,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,Pirenzepine
DB00209,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,Trospium
DB00875,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,Flupentixol
DB00245,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2,Benzatropine
DB00568,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,Cinnarizine
DB00219,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,Oxyphenonium
DB07151,Cc1cc(C2=NC(=O)N=C(c3ccccc3)C2)ccc1O,4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one
DB02656,O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,LY-294002
DB08707,Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1,"4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine"
DB07524,c1ccc(Nc2c[nH]c3ncccc23)cc1,"N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine"
DB01754,Cn1c(=O)c(O)c(O)c2ccccc21,"3,4-Dihydroxy-1-Methylquinolin-2(1h)-One"
DB04715,CC(=O)c1cccc(-c2cnc3ccc(NCC4CC4)nn23)c1,IMIDAZOPYRIDAZIN 1
DB08166,Cn1c2c(c3ccc(Cl)cc31)[C@@H](C#N)C1(CCNCC1)NC2=O,"(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile"
DB08022,N#C[C@H](c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1,"(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile"
DB03650,O=C1Nc2ccccc2/C1=N/c1ccc(O)cc1,(3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One
DB08709,O=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12,"2,3-diphenyl-1H-indole-7-carboxylic acid"
DB08708,FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCCCC4)nn23)c1,"N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine"
DB08230,O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,Tricetin
DB08705,N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O,"6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE"
DB03415,CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,3-thiaoctanoyl-CoA
DB02910,CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,Octanoyl-Coenzyme A
DB11886,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,Infigratinib
DB08577,Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O,3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE
DB07525,COc1cccc(Cc2c[nH]c3ncccc23)c1,"3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine"
DB15149,C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1,Futibatinib
DB02058,O=CN1CCN(c2ccc(CC3C(=O)Nc4ccccc43)cc2)CC1,3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone
DB15102,CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21,Pemigatinib
DB07840,COc1cccc(C(=O)c2c[nH]c3nccc(-c4cc(F)cc(F)c4)c23)c1,"(E)-[4-(3,5-Difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol"
DB05129,CO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@H](C)[C@@H]1O,Elsamitrucin
DB05806,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)C,Cositecan
DB01030,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,Topotecan
DB00997,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,Doxorubicin
DB05482,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,7-ethyl-10-hydroxycamptothecin
DB06159,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1,Rubitecan
DB07354,COc1cc2c[nH+]c3c(c2cc1OC)Cc1cc2c(cc1-3)OCO2,"2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM"
DB00762,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,Irinotecan
DB04690,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,Camptothecin
DB04882,O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO,Edotecarin
DB08159,O=C(O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,"4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE"
DB04967,CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12,Lucanthone
DB11254,CCCCCCc1ccc(O)cc1O,Hexylresorcinol
DB05107,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12,16-Bromoepiandrosterone
DB00910,C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C,Paricalcitol
DB03451,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,Lexacalcitol
DB02300,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,Calcipotriol
DB00169,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12,Cholecalciferol
DB00146,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12,Calcifediol
DB01070,CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C,Dihydrotachysterol
DB04540,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,Cholesterol
DB07530,CC1(C)[C@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)CC[C@]1(C)CCC#CC(O)(C(F)(F)F)C(F)(F)F,"(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol"
DB06194,C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)=CC[C@@H]23)C[C@@H](O)C[C@@H]1F,Elocalcitol
DB00153,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,Ergocalciferol
DB05295,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,Eldecalcitol
DB08742,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C#CC#CC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,"1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z)"
DB04796,C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C,Inecalcitol
DB00136,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,Calcitriol
DB06410,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,Doxercalciferol
DB04258,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C=C/C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,Seocalcitol
DB04891,C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CC)CC[C@@H]23)C[C@H]1O,Becocalcidiol
DB06833,Cc1ccc(-n2cc(CNCC3CCCCC3)c3ccccc32)cc1,1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE
DB07617,CNCc1ccc(-c2cccnc2)o1,N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
DB07621,NCc1ccc(-c2cccnc2)o1,(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
DB07623,c1cc(SSc2ccncc2)ccn1,"4,4'-DIPYRIDYL DISULFIDE"
DB07609,CN(C)Cc1ccc(-c2cccnc2)o1,"N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE"
DB16236,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,Mitapivat
DB01217,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,Anastrozole
DB01006,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,Letrozole
DB00894,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12,Testolactone
DB00990,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,Exemestane
DB04322,Nc1nc(=O)c2c([nH]1)NC[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C2,LY249543
DB02358,Nc1nc(=O)c(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,LY374571
DB00116,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,Tetrahydrofolic acid
DB06281,CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC,Torcetrapib
DB12319,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,Benzbromarone
DB03317,CC1=C(CCC(=O)O)C2=[N+]3C1=Cc1c(C)c(C(C)S)c4n1[Fe-2]31n3c(c(C)c(CCC(=O)O)c3=C2)=CC2=[N+]1C(=C4)C(C)=C2C(C)S,Ferroheme C
DB04153,N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)C(=O)O,S-Hydroxymethyl Glutathione
DB03704,O=C(O)CCCCCCCCCCCO,12-Hydroxydodecanoic Acid
DB15442,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,Trilaciclib
DB11730,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,Ribociclib
DB12001,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,Abemaciclib
DB09073,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,Palbociclib
DB02733,CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1,Purvalanol
DB02824,Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O,N-Pyridoxyl-Glycine-5-Monophosphate
DB04263,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,Geneticin
DB02209,Cc1ncc(COP(=O)(O)O)c(CO)c1O,Pyridoxine phosphate
DB01024,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,Mycophenolic acid
DB03948,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)[nH+]cnc32)[C@H](O)[C@@H]1O,"6-Chloropurine Riboside, 5'-Monophosphate"
DB00688,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,Mycophenolate mofetil
DB00811,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,Ribavirin
DB03070,NC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1,Selenazole-4-carboxyamide-adenine dinucleotide
DB00691,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,Moexipril
DB08836,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O,Temocapril
DB00519,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,Trandolapril
DB15565,O=C(O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,Cilazaprilat
DB00178,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,Ramipril
DB00542,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,Benazepril
DB01348,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,Spirapril
DB13166,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,Zofenopril
DB02032,C[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O,Epicaptopril
DB01340,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,Cilazapril
DB09477,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,Enalaprilat
DB00790,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,Perindopril
DB01180,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,Rescinnamine
DB00881,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,Quinapril
DB00492,CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,Fosinopril
DB00584,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,Enalapril
DB02336,CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,RU83876
DB02762,N#Cc1ccc2cccc(OP(=O)(O)O)c2n1,RU79072
DB03712,CC(=O)N[C@@H](Cc1ccc(CC(=O)O)c(C(=O)O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,RU85053
DB03268,CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,RU82197
DB03828,Cc1cc(C=O)c(OP(=O)(O)O)c(C=O)c1,RU78299
DB08462,C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1,N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE
DB06882,CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1,1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
DB03525,O=P(O)(O)Oc1cccc2c1NCCC2,RU79073
DB02432,COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(F)(C(=O)O)C(=O)O,RU90395
DB07966,N#CCc1ccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1,[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
DB08053,COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC,"1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine"
DB03217,O=P(O)(O)[C@H](O)c1cccc2ccccc12,DPI59
DB03104,CC(=O)N/C(=C\c1ccc(CC(=O)O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,2-[4-[(Z)-2-Acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid
DB04080,O=C(O)C(C(=O)O)c1ccccc1,RU78191
DB08054,CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21,"1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine"
DB08052,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,PP-121
DB08192,CC(C)c1sc([C@@H]2Cc3ccccc3CN2)nc1C(=O)O,2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE
DB06883,CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1,1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea
DB04739,CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1,4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE
DB01678,CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,RU84687
DB08564,CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
DB07335,CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21,"3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL"
DB03114,O=Cc1ccccc1O[P@@](=O)(O)OCC1CCCCC1,PAS219
DB04495,CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,Paratoulene phosphate
DB01947,O=Cc1ccccc1OP(=O)(O)O,RU78262
DB01866,O=C(O)[C@@H](c1ccccc1)S(=O)(=O)O,RU79256
DB01908,CC(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,RU85493
DB04751,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1,Purvalanol A
DB03591,CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,RU82209
DB01893,O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,N6-Benzyl Adenosine-5'-Diphosphate
DB02908,O=P(O)(O)C(c1ccccc1)P(=O)(O)O,RU78783
DB03306,COc1cccc(C=O)c1OP(=O)(O)O,RU78300
DB03628,CCc1ccc(NC(=O)P(=O)(O)O)cc1,ISO24
DB03078,O=Cc1ccccc1O[P@@](=O)(O)OCc1ccccc1,PASBN
DB07116,Cc1cccc2c1ccn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE
DB06990,O=C(O)c1ccc(/C=N/OCCO/N=C/c2cc(=O)[nH]c(=O)[nH]2)cc1,"4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID"
DB07760,O=C(O)c1cccc(/C=N/OCCO/N=C/c2cc(=O)[nH]c(=O)[nH]2)c1,"3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid"
DB01055,N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,Mimosine
DB02322,O=C([O-])C1=C[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]2COS(=O)(=O)[O-])O1,Heparin Disaccharide I-S
DB02353,O=C([O-])C1=C[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]2CO)O1,Heparin Disaccharide Iii-S
DB09280,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,Lumacaftor
DB15444,Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C,Elexacaftor
DB11712,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,Tezacaftor
DB00887,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,Bumetanide
DB08820,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,Ivacaftor
DB06266,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,Lonidamine
DB15791,N#Cc1cccc(S(=O)(=O)N2C[C@H](NC3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1,MK-0668
DB03466,CC1(C)CCC(C)(C)c2cc([C@@H](O)c3ccc4cc(C(=O)O)ccc4c3)ccc21,BMS184394
DB07031,CC1(C)CCC(C)(C)c2cc([C@@H](O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21,"3-Fluoro-4-{[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)acetyl]amino}benzoic acid"
DB03279,CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,Dodecyl-Alpha-D-Maltoside
DB02258,CC1(C)CCC(C)(C)c2cc(/C(=N\O)c3ccc4cc(C(=O)O)ccc4c3)ccc21,SR11254
DB02466,CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)ccc21,BMS-181156
DB02741,CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21,CD564
DB05467,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21,Palovarotene
DB07294,CC1(C)CCC(C)(C)c2cc([C@H](O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21,"3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid"
DB03223,C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(=O)O)c[nH]1)C(N)=O,Diphthamide
DB08348,CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,"N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE"
DB11823,CN[C@]1(c2ccccc2Cl)CCCCC1=O,Esketamine
DB02272,NCc1[nH]cc(CCC(=O)O)c1CC(=O)O,Porphobilinogen
DB02260,O=C(O)CCCCCC(=O)CCC(=O)O,4-Oxosebacic Acid
DB04560,O=C(O)CCC(=O)CCC(=O)CCC(=O)O,"4,7-Dioxosebacic Acid"
DB02878,NCC[C@H](CC(=O)O)[C@@H](CN)CCC(=O)O,3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid
DB12713,CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,Sotagliflozin
DB14895,O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21,Vibegron
DB06190,O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1,Solabegron
DB05395,CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2,Amibegron
DB01536,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,Androstenedione
DB02323,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O,EM-1745
DB01561,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,Androstanedione
DB07888,COC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1,"3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER"
DB08334,O=C(O/N=C/c1ccc(O)c(F)c1)C1CCCCC1,3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
DB02728,CCOC(=O)c1cc2ccc(O)cc2oc1=O,7-Hydroxy-2-Oxo-Chromene-3-Carboxylic Acid Ethyl Ester
DB01880,O=C(O)/C=C/c1ccc(O)c(O)c1,"3,4-Dihydroxycinnamic Acid"
DB08335,CC(C)(C)CC(=O)O/N=C/c1ccc(O)cc1,"4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME"
DB08333,O=C(O/N=C/c1ccc(O)cc1)C1CCCCC1,4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
DB00158,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Folic acid
DB12307,COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,Foretinib
DB00630,NCCCC(O)(P(=O)(O)O)P(=O)(O)O,Alendronic acid
DB00884,O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O,Risedronic acid
DB06255,O=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O,Incadronic acid
DB01785,CC(C)=CCO[P@@](=O)(O)OP(=O)(O)O,Dimethylallyl Diphosphate
DB02508,CC(C)CCO[P@@](=O)(O)OP(=O)(O)O,Isopentyl Pyrophosphate
DB00450,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,Droperidol
DB09225,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,Zotepine
DB04599,COc1ccc(C(=O)N2CCCC2=O)cc1,Aniracetam
DB09223,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,Blonanserin
DB01623,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,Thiothixene
DB01622,CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,Thioproperazine
DB06144,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,Sertindole
DB06477,CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1,Sumanirole
DB00409,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,Remoxipride
DB01425,C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC,Alizapride
DB00933,CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,Mesoridazine
DB01549,c1ccc(C2(N3CCCC3)CCCCC2)cc1,Rolicyclidine
DB00268,CCCN(CCC)CCc1cccc2c1CC(=O)N2,Ropinirole
DB12579,Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F,JNJ-37822681
DB12093,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,Tetrahydropalmatine
DB04857,CO/N=C/[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C,Brasofensine
DB01038,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,Carphenazine
DB04844,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,Tetrabenazine
DB09018,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,Bromopride
DB00679,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,Thioridazine
DB01043,CC12CC3CC(C)(C1)CC(N)(C3)C2,Memantine
DB09224,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,Melperone
DB00372,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,Thiethylperazine
DB06077,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,Lumateperone
DB09207,CCN1CCN(C)C[C@@H](NC(=O)c2cc(Br)c(NC)cc2OC)C1,AS-8112
DB11274,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,Dihydro-alpha-ergocryptine
DB06288,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,Amisulpride
DB04889,Cc1ccc(C23CNCC2C3)cc1,Bicifadine
DB01235,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,Levodopa
DB04842,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,Fluspirilene
DB04924,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,Itopride
DB05964,Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl,Amitifadine
DB12478,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,Piribedil
DB09097,CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21,Quinagolide
DB01184,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,Domperidone
DB12518,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,Raclopride
DB03121,COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1,(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
DB02504,Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1,[3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-]-Phosphonic Acid
DB00328,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,Indomethacin
DB03471,O=C(O)CC[C@@H](CCc1ccccc1)NC(=O)CCCCCCc1ccccc1,6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid
DB03784,CCCCCCCC/C=C/CCCCCCCC(N)=O,Elaidamide
DB04287,O=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,KH064
DB02936,Cc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1,4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid
DB04112,CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCSC)NC(C)=O,(2R)-2-Acetamido-3-(octadecyloxy)propyl 2-(methylsulfanyl)ethyl hydrogen phosphate
DB02080,COCCOCCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1,"1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene"
DB07692,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,"1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine"
DB11263,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,Polydatin
DB08951,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,Indoprofen
DB07628,Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C,"6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one"
DB07697,COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,"1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine"
DB03719,CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O,N-Ethyl-5'-Carboxamido Adenosine
DB02103,Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](CO)O1,2-Chlorodideoxyadenosine
DB00548,O=C(O)CCCCCCCC(=O)O,Azelaic acid
DB11217,OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,Arbutin
DB00600,Oc1ccc(OCc2ccccc2)cc1,Monobenzone
DB07285,COc1ccc(S(=O)(=O)[C@H](CC(=O)O)C(F)F)cc1,"(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID"
DB07246,N[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F,"(2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE"
DB03683,CC(C)C[C@H](CN(O)C=O)C(=O)O,2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid
DB05495,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1,PG-530742
DB07117,O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(c3ncccn3)CC2)C(=O)N1,"5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE"
DB13335,C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,Pinazepam
DB00628,O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,Clorazepic acid
DB00231,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,Temazepam
DB01198,CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,Zopiclone
DB01588,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,Prazepam
DB01154,C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O,Thiamylal
DB00349,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,Clobazam
DB01544,CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,Flunitrazepam
DB14715,O=C(O)CCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O,Cinazepam
DB00292,CCOC(=O)c1cncn1[C@H](C)c1ccccc1,Etomidate
DB01587,CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1,Ketazolam
DB01489,CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O,Camazepam
DB00829,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,Diazepam
DB01545,CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O,Ethyl loflazepate
DB06579,CCCc1c(Cn2ccnc2-c2ncccc2F)ncn2nc(C)nc12,Adipiplon
DB01595,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,Nitrazepam
DB01107,CCC1(CC)C(=O)NCC(C)C1=O,Methyprylon
DB01352,C=CCC1(C(C)C)C(=O)NC(=O)NC1=O,Aprobarbital
DB00371,CCCC(C)(COC(N)=O)COC(N)=O,Meprobamate
DB01559,CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl,Clotiazepam
DB00897,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Triazolam
DB01437,CCC1(c2ccccc2)CCC(=O)NC1=O,Glutethimide
DB00418,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,Secobarbital
DB13437,CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,Medazepam
DB00837,N=C(O)CCCN=C(c1ccc(Cl)cc1)c1cc(F)ccc1O,Progabide
DB01354,CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O,Heptabarbital
DB00241,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O,Butalbital
DB01496,O=C1NC(=S)NC(=O)C1Cc1ccc(-c2ccccc2C(F)(F)F)o1,"Dihydro-2-thioxo-5-((5-(2-(trifluoromethyl)phenyl)-2-furanyl)methyl)-4,6(1H,5H)-pyrimidinedione"
DB00546,CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,Adinazolam
DB15489,CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3N=C(O)CN12,Mexazolam
DB01553,O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1,Cloxazolam
DB00186,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,Lorazepam
DB11859,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,Brexanolone
DB09017,Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,Brotizolam
DB00842,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,Oxazepam
DB01205,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,Flumazenil
DB00794,CCC1(c2ccccc2)C(=O)NCNC1=O,Primidone
DB01594,N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2cc(Cl)ccc21,Cinolazepam
DB14672,CC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,Oxazepam acetate
DB00801,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F,Halazepam
DB00690,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,Flurazepam
DB13643,CN1CCN(/C=C2\N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1,Loprazolam
DB01511,O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,Delorazepam
DB00306,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,Talbutal
DB00237,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,Butabarbital
DB05087,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,Ganaxolone
DB09166,CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,Etizolam
DB00402,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,Eszopiclone
DB01351,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,Amobarbital
DB00463,CCC1(CC)C(=O)NC(=O)N(C)C1=O,Metharbital
DB00395,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,Carisoprodol
DB00475,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,Chlordiazepoxide
DB13837,O=C1C(O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO,Doxefazepam
DB01215,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,Estazolam
DB00818,CC(C)c1cccc(C(C)C)c1O,Propofol
DB01355,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,Hexobarbital
DB01483,CCC1(CC)C(=O)NC(=O)NC1=O,Barbital
DB13872,CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,Lormetazepam
DB00962,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,Zaleplon
DB01558,O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,Bromazepam
DB00425,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,Zolpidem
DB14719,O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1,Bentazepam
DB12404,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21,Remimazolam
DB00474,C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O,Methohexital
DB00404,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,Alprazolam
DB13983,COc1c(O)c(OC)c2oc(-c3ccccc3O)cc(=O)c2c1O,"5,7,2′-trihydroxy-6,8-dimethoxyflavone"
DB14028,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,Nordazepam
DB01346,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,Quinidine barbiturate
DB01589,Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21,Quazepam
DB00683,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,Midazolam
DB01353,CCCCC1(CC)C(=O)NC(=O)NC1=O,Butobarbital
DB03225,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,D-Tryptophan
DB07979,N=C(Cc1ccc(O)c(O)c1)C(=O)O,"(2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID"
DB02988,N=C(Cc1c[nH]c2ccccc12)C(=O)O,Imino-Tryptophan
DB03531,Cc1cc2c(cc1C)N(C(=O)C(C)C)c1c([O-])nc(=O)[nH]c1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H]([N+]2=CN=C3C(=N)N=CN=C32)[C@H](O)[C@@H]1O,Flavin-adenine dinucleotide-N5-isobutyl ketone
DB05984,Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,RAF-265
DB11718,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,Encorafenib
DB07000,CCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F,"N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide"
DB08553,O/N=C1\CCc2cc(-c3cn(C4CCNCC4)nc3-c3ccncc3)ccc21,"(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime"
DB08881,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,Vemurafenib
DB06999,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F,PLX-4720
DB07484,O=C(O)[C@H](Cc1ccccc1)CC(O)(O)C[N+](=O)[O-],"(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid"
DB03012,NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O,Phenylalanine-N-Sulfonamide
DB04316,O=C(NO)N[C@H](Cc1ccccc1)C(=O)O,D-[(N-Hydroxyamino)Carbonyl]Phenylalanine
DB08762,C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O,O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID
DB07506,O=C(O)C[C@@H](Cc1ccccc1)C(=O)O,L-BENZYLSUCCINIC ACID
DB03441,O=C(O)[C@H](CI)Cc1ccccc1,2-Benzyl-3-Iodopropanoic Acid
DB07351,C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O,O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE
DB04058,NC(=O)N[C@@H](Cc1ccccc1)C(=O)O,N-Carbamoylphenylalanine
DB06924,O=C(O)[C@H](Cc1ccccc1)C[N+](=O)[O-],(2R)-2-benzyl-3-nitropropanoic acid
DB02652,O=C(NO)N[C@@H](Cc1ccccc1)C(=O)O,L-[(N-Hydroxyamino)Carbonyl]Phenylalanine
DB08368,C[C@@H](C[C@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O,"OCTANE-1,3,5,7-TETRACARBOXYLIC ACID"
DB06921,CC(C)[C@H](NS(=O)(=O)c1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1,(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID
DB04723,NC(N)=Nc1cccc([C@@H](CS)C(=O)O)c1,2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID
DB07269,CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1,(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
DB06835,CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1,(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID
DB07157,CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)O[C@H](C(=O)O)c1cccc(CN)c1,"(5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE"
DB07136,CC(C)[C@H](NS(=O)(=O)CCCc1ccccc1)P(=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1,BX-528
DB07182,NC(N)=Nc1cccc(C(CP(=O)(O)CCCc2ccccc2)C(=O)O)c1,(2S)-2-(3-Carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
DB02101,NC(=O)[C@@H]1C[C@@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,"(S,R)-fidarestat"
DB07450,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12,(R)-minalrestat
DB02020,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,Alrestatin
DB02834,O=C(O)COc1cc(F)ccc1C(=O)NCc1nc2c(F)c(F)cc(F)c2s1,IDD552
DB05327,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12,Ranirestat
DB08084,O=C(O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F,IDD594
DB07063,O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21,Lidorestat
DB07139,O=C(O)CCc1ccc(-c2cccc([N+](=O)[O-])c2)s1,3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
DB07187,Cc1c(S(=O)(=O)c2ccc(=O)[nH]n2)oc2ccc(Cl)cc12,CP-744809
DB08000,O=C(O)CN1C(=O)c2c(c(C(=O)O)cc3ccccc23)S1(=O)=O,"2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE"
DB07030,O=C(O)COc1cc(Cl)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1,(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID
DB01689,Cc1ccccc1CC(=O)Nc1cc(C)c(S(=O)(=O)NCC(=O)O)c(C)c1,Inhibitor Idd 384
DB16707,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12,Gavorestat
DB07028,O=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F,(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID
DB02712,O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1,Sorbinil
DB08449,O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccnc21,"2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid"
DB07093,O=C(O)Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O,"{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID"
DB07498,O=C(O)CCCc1nc(-c2cccc([N+](=O)[O-])c2)no1,"4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID"
DB08098,O=C(O)CSc1nnc(-c2ccc([N+](=O)[O-])o2)o1,"{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid"
DB02132,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21,Zenarestat
DB07999,O=C(O)COC(=O)c1cc2ccccc2c2c1S(=O)(=O)N(CC(=O)O)C2=O,"{4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID"
DB00973,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,Ezetimibe
DB12271,CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O,ORE-1001
DB01800,O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)O)c1,4-Nitrocatechol sulfate
DB00141,CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,N-Acetylglucosamine
DB03501,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Galactose-uridine-5'-diphosphate
DB03685,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Uridine monophosphate
DB03013,CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O,N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine
DB02696,NCCCCCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,"6-Aminohexyl-uridine-C1,5'-diphosphate"
DB03577,O=P(O)(O)[C@@H](NCc1ccccc1)c1ccccc1,Alpha-Benzyl-Aminobenzyl-Phosphonic Acid
DB03390,CCCNC(=O)[C@H](O)[C@@H](O)C(=O)O,"(2R,3R)-2,3-Dihydroxy-4-oxo-4-(propylamino)butanoic acid"
DB04957,CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1,Azimilide
DB00533,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,Rofecoxib
DB02607,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O,Adenosine Phosphonoacetic Acid
DB03103,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,Thymidine-5'- Diphosphate
DB04068,O=c1ccn([C@H]2C[C@H](F)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1,"2',3'-dideoxy-3'-fluoro-urididine-5'-diphosphate"
DB02181,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1,2'-Deoxyguanosine-5'-Triphosphate
DB04366,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](N)[C@H]1O,3'-Deoxy 3'-Amino Adenosine-5'-Diphosphate
DB02887,Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,Stavudine triphosphate
DB03491,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1,2'-Deoxyguanosine-5'-Diphosphate
DB04542,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,Zidovudine diphosphate
DB02569,Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,"2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Diphosphate"
DB01011,CC(C)(C(=O)c1cccnc1)c1cccnc1,Metyrapone
DB11837,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1,Osilodrostat
DB02400,COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O,ES-936
DB04090,CC1=C(N2CC2)C(=O)C(CO)=C(N2CC2)C1=O,RH-1
DB03626,COC1=CC(=O)c2c(c(COc3ccccc3)c(C)n2C)C1=O,"5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione"
DB02395,Cn1c(CCCO)c(CO)c2c1C(=O)C=C(N1CC1)C2=O,"3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol"
DB00266,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,Dicoumarol
DB07385,C[C@@H]1CN1C1=CC(=O)c2c(c(CO)c(-c3ccccc3)n2C)C1=O,"3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE"
DB04392,O=C1Oc2ccccc2C(=O)[C@@H]1C[C@H]1C(=O)Oc2ccccc2C1=O,"Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone]"
DB05932,COC(=O)Nc1nc2cc(Sc3ccc(NC(=O)[C@H](C)N)cc3)ccc2[nH]1,Denibulin
DB05969,CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1,SNS-032
DB01120,Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1,Gliclazide
DB04661,CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC,cis-tetracosenoyl sulfatide
DB08492,CCCCCCC#Cc1ccccc1/C=C/C(=O)O,(2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID
DB00727,O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-],Nitroglycerin
DB01613,O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-],Erythrityl tetranitrate
DB00883,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],Isosorbide dinitrate
DB00325,N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O,Nitroprusside
DB08744,COc1cc(=O)n(C)c2c3c(ccc12)OCO3,Casimiroin
DB01087,COc1cc(NC(C)CCCN)c2ncccc2c1,Primaquine
DB07339,CN1C[C@@H](O)C2=CC(=O)C(=O)C=C21,"(3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione"
DB08190,COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1,N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
DB08228,COc1ccc(OC)c2c1c(C)cc(=O)n2C,"5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one"
DB04253,NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-],Tretazicar
DB02393,O=P(O)(O)C[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,"D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate"
DB04463,CC(C)(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21,"3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D]Pyrimidin-3-Yl)Phenol"
DB03394,OCCOCCOCCOCCOCCOCCOCCO,Heptaethylene glycol
DB03556,CCOCCOCCOCCOCCOCCOCCOCCOCCO,"2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400"
DB01698,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,Rutin
DB06586,CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1,Cetilistat
DB09093,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,Chlortetracycline
DB08222,CCCCCCCCCCC[P@](=O)(O)OC,METHOXYUNDECYLPHOSPHINIC ACID
DB04465,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,Lactose
DB04680,COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,GALACTOSE GREASE
DB07341,CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1,"octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside"
DB07633,CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside
DB03435,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Uridine-5'-Diphosphate
DB04681,CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,BETA-METHYLLACTOSIDE
DB04679,CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O,Human blood group H type 1 trisaccharide
DB07378,CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O,"4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL"
DB04678,CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O,H TYPE II TRISACCHARIDE
DB02196,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O,Uridine-Diphosphate-N-Acetylgalactosamine
DB03772,CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O,"2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol"
DB07357,CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O,"4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL"
DB01597,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,Cilastatin
DB04531,N[C@@H](CSCc1ccccc1)C(=O)O,S-Benzylcysteine
DB00144,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC,Phosphatidyl serine
DB06641,CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1,Perifosine
DB05013,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,Ingenol mebutate
DB08566,CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)O,D-1-naphthyl-2-acetamido-ethane boronic acid
DB01662,C[C@H](Cc1ccccc1O)C(=O)O,Trans-O-Hydroxy-Alpha-Methyl Cinnamate
DB07899,CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl,(2S) N-acetyl-L-alanyl-αL-phenylalanyl-chloroethylketone
DB01704,O=C(O)/C=C/c1ccc(O)cc1O,"2,4-Dihydroxy-Trans Cinnamic Acid"
DB07749,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1,2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE
DB08693,CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)O,L-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid
DB08692,CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)O,D-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid
DB07668,CCN(CC)c1ccc(/C=C(\C)C(=O)O)c(O)c1,alpha-Methyl-2-hydroxy-4-diethylaminocinnamic acid
DB07383,CC(=O)N[C@@H](Cc1ccccc1)C(O)(O)C(F)(F)F,"N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE"
DB08119,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F,"1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)"
DB07380,CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F,"1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)"
DB08565,CC(=O)N[C@@H](Cc1cccc2ccccc12)[B-](O)(O)O,L-1-naphthyl-2-acetamido-ethane boronic acid
DB08374,N[C@@H](Cc1ccccc1)C(=O)CCl,Phenylalanylmethylchloride
DB04098,O=C(N[C@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1,Balanol
DB07857,NC[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,(2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine
DB02611,O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1ccc(O)cc1)c1ccc(O)cc1,Balanol Analog 1
DB04707,O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12,Hydroxyfasudil
DB07997,CNCCNS(=O)(=O)c1cccc2cnccc12,N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE
DB07856,Clc1ccc(C2(c3ccc(-c4ncnc5[nH]cnc45)cc3)CCNCC2)cc1,6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE
DB08073,Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12,(2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
DB08148,NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,"1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine"
DB07855,N[C@@H](c1ccccc1)c1ccc(-c2ncnc3[nH]cnc23)cc1,(S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
DB07583,O=S(=O)(NC[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1)c1cccc2cnccc12,"(4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE"
DB01940,O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1,Balanol Analog 2
DB08113,c1ccc2c(-c3ccncc3)n[nH]c2c1,3-pyridin-4-yl-1H-indazole
DB07235,CNc1nccc(-c2ccc(C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1,"N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE"
DB08070,Cc1n[nH]cc1-c1ccc(CCN)cc1,2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE
DB02155,CC[C@H](C)c1cc(C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c2ccc(C(=O)c3cc(OC)ccc3O)cc2)ccc1O,3-[(3-sec-butyl-4-hydroxybenzoyl)amino]azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate
DB07947,O=S(=O)(NCCNCCOCc1ccc(Cl)cc1)c1cccc2cnccc12,ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE
DB07876,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE
DB07996,CC1CNCCN1S(=O)(=O)c1cccc2cnccc12,5-(2-methylpiperazine-1-sulfonyl)isoquinoline
DB07458,CN1CCC[C@H]1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,"3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione"
DB06959,N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)CC1C=Nc2ccccc21,(2S)-1-(3H-Indol-3-yl)-3-{[5-(6-isoquinolinyl)-3-pyridinyl]oxy}-2-propanamine
DB08569,Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)cc12,"3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE"
DB07107,N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,(1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE
DB07204,N[C@H](COc1cncc2nc(-c3ccncc3)ccc12)Cc1c[nH]c2ccccc12,"(1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE"
DB07854,CNCc1ccc(-c2ncnc3[nH]cnc23)cc1,N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
DB07860,NC[C@H](c1ccccc1)c1ccc(Cl)cc1,(2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE
DB06977,N[C@H](COc1cncc(-c2ccc3n[nH]cc3c2)c1)CC1=C2C=CC=CC2N=C1,(2S)-1-{[5-(1H-Indazol-5-yl)-3-pyridinyl]oxy}-3-(7aH-indol-3-yl)-2-propanamine
DB07858,NC[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,(2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine
DB08149,NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,"1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine"
DB07124,N[C@H](COc1cncc(C2=NCC3=NN=CC3=C2)c1)CC1=C2C=CCC=C2N=C1,"(2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE"
DB08568,Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12,A-674563
DB07995,O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12,H-89
DB08114,Nc1ncc(Cc2ccccc2)s1,"5-benzyl-1,3-thiazol-2-amine"
DB08150,[NH3+]C1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,"4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium"
DB07859,Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE
DB08163,C=Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O,5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine
DB00118,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,Ademetionine
DB12095,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1,Telotristat ethyl
DB09028,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,Cytisine
DB00333,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,Methadone
DB07720,Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1,Epibatidine
DB01245,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,Decamethonium
DB00981,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,Physostigmine
DB05458,Cc1ncccc1OC[C@@H]1CCCN1,Pozanicline
DB01273,c1cnc2cc3c(cc2n1)C1CNCC3C1,Varenicline
DB01827,COc1c(F)c(F)c(C(N)=O)c(F)c1F,"2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide"
DB04879,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,Vatalanib
DB06626,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,Axitinib
DB05075,Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,TG-100801
DB07288,O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1,N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
DB06333,CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O,Trodusquemine
DB08549,CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OCc1ccccc1,"(3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER"
DB02651,O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1,"{[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid)"
DB04204,O=P(O)(O)C(F)(F)c1ccc(CCCCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1,[(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid
DB02420,NCc1ccc(NC(=O)C(=O)O)cc1,"[[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid,"
DB07651,CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(N)=O,N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE
DB04285,O=P(O)(O)C(F)(F)c1ccc(C[C@](C/C=C/c2ccccc2)(c2nc3ccccc3s2)n2nnc3ccccc32)cc1,"{4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid"
DB04001,O=C(O)C(=O)Nc1cc2[nH]ccc2cc1C(=O)O,6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid
DB04800,Cn1nc(-c2ccccc2)cc1NS(=O)(=O)O,1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID
DB08147,O=C(O)C(=O)CC(=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1,"4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid"
DB03483,NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccccc1,(4S)-5-[[(2S)-1-[[(2S)-1-Amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-benzamido-5-oxopentanoic acid
DB08397,O=C(O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1,6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID
DB02622,O=C(O)C(=O)Nc1ccccc1C(=O)O,2-(Oxalyl-Amino)-Benzoic Acid
DB07480,O=P(O)(O)Oc1ccc(Cc2ccc(OP(=O)(O)O)cc2)cc1,4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN
DB04088,C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC,2-[{4-[(2S)-2-{[(Allyloxy)carbonyl]amino}-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenyl}(carboxycarbonyl)amino]benzoic acid
DB07130,O=C(O)COc1c(C(=O)O)sc(-c2ccccc2)c1Br,4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
DB01734,O=C(O)C(=O)Nc1cc2ccccc2cc1C(=O)O,3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid
DB02014,COC(=O)c1c(O)cccc1OC/C=C/c1ccc(F)c(-c2cc(C(=O)O)no2)c1,"5-(2-Fluoro-5-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]-1-propen-1-yl}phenyl)-1,2-oxazole-3-carboxylic acid"
DB03311,CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,"3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide"
DB07730,O=C1C=C(c2cccc(O)c2)S(=O)(=O)N1,"5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE"
DB06829,O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCCCC3)c2)c1Br,4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID
DB04142,CCc1oc2cc(S(=O)(=O)N(C)C)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,"3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide"
DB07719,CNC(=O)[C@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C,"[(3R)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid"
DB04525,CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O,N-(3-Carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide
DB03714,NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1,4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid
DB07289,O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3ccccc3)c2)c1Br,5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
DB08003,CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)C(N)=O,ISOTHIAZOLIDINONE ANALOG
DB07298,O=C(O)COc1c(C(=O)O)sc2ncccc12,"3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID"
DB02259,CCc1oc2cc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,"3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-Sulfamoyl-Phenyl)-Amide"
DB02620,CC(=O)NCCSSCCNC(=O)C1CCC(NC(=O)c2nccnc2C(=O)O)CC1,3-(4-{2-[2-(2-bromo-acetylamino)-ethyldisulfanyl]-ethylcarbamoyl}-cyclohexylcarbamoyl)-pyrazine-2-carboxylic acid
DB07197,O=C(O)COc1c(C(=O)O)sc(-c2ccc(O)cc2)c1Br,4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID
DB07134,O=C1CN(c2csc(-c3ccccc3)c2Cl)S(=O)(=O)N1,"5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE"
DB02977,CCCCCN[C@H](O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)N[C@@H](O)[C@H](Cc1ccccc1)N[C@@H](O)OC(C)(C)C,PNU177836
DB02784,O=C(CBr)NCCC(=O)N[C@@H](CO)C(=O)NCCc1ccc(NC(=O)C(=O)O)cc1,N-(Bromoacetyl)-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide
DB01820,CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O,2-{[4-(2-Acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-YL]-oxalyl-amino}-benzoic acid
DB08593,O=C1CN(c2ccccc2)S(=O)(=O)N1,"1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE"
DB02072,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCSC2,"2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid"
DB03982,O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccccc12,"Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid"
DB02827,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCO[C@H]2COC1=NS(=O)(=O)c2ccccc21,"7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid"
DB03670,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2,"2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid"
DB03102,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2,"2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid"
DB02436,CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O,{4-[(2S)-2-({[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid
DB08591,COc1ccc(-c2ccccc2)cc1N1CC(=O)NS1(=O)=O,"5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE"
DB07295,O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccc(O)cc12,2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID
DB02662,O=C(O)C(=O)Nc1ccc(I)cc1C(=O)O,Novo Nordisk a/S Compound
DB08001,COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)O)c2CO)c1,5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID
DB08783,COC(=O)[C@H](Cc1ccc(C[Se](=O)O)cc1)NC(=O)OC(C)(C)C,(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid
DB07263,O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1,"[{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid"
DB08371,N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O,p-Benzoyl-L-phenylalanine
DB06887,CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C,"[(3S)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid"
DB03154,O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1,{[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid
DB03557,NC(=O)C(CS)NC(=O)CCCCCNC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(CC(=O)O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1,4-[[(2S)-1-[[6-[(1-Amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-[difluoro(phosphono)methyl]phenyl]acetyl]amino]-4-oxobutanoic acid
DB05461,CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C.Cl.O,OPC-28326
DB01216,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,Finasteride
DB01126,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,Dutasteride
DB04150,CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@@H](C(=O)O)[C@@H](C)O,"N-alpha-Acetyl-3,5-diiodotyrosyl-D-threonine"
DB02598,CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)NCC(=O)O,"N-Alpha-Acetyl-3,5-Diiodotyrosylglycine"
DB07637,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,Dibromotyrosine
DB05399,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,Succinobucol
DB03507,O=C1c2cc3sc(-c4cccc([N+](=O)[O-])c4)cc3n2C(=S)N1CCCN1CCOCC1,"6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One"
DB06468,CC(C)c1ccc(C(=O)NC(=N)N)cc1S(C)(=O)=O,Cariporide
DB07546,CC(C)Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)O)c4)n3)c2c1,[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
DB07557,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"3,20-Pregnanedione"
DB08402,O=C(Nc1ccc(Oc2ncccn2)cc1C(=O)O)c1ccc(Cl)cc1Cl,"2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID"
DB00307,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,Bexarotene
DB00749,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,Etodolac
DB08601,CCCC[SnH](CCCC)CCCC,Tributyltin
DB04557,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,Arachidonic Acid
DB08063,COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1,"1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE"
DB05956,Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1.Cl.Cl,EVT-101
DB07863,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,2-chloro-5-nitro-N-phenylbenzamide
DB04348,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,Taurocholic acid
DB05212,C#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,HE3286
DB08814,CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O,Triflusal
DB09343,N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl,Tipiracil
DB04764,NCc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1,[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE
DB02018,N=C(N)c1ccc(CC(=O)C(=O)O)cc1,Amido Phenyl Pyruvic Acid
DB06962,NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2,JNJ-27390467
DB08527,NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1[nH]ncc12,"1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE"
DB07533,CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1,"4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE"
DB06844,O=C1N=c2ccc3ncsc3c2=C1CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1,"4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE"
DB07688,NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1,"4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE"
DB08178,COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12,"4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine"
DB08463,CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1,(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
DB08182,CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12,"4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine"
DB06944,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1,N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(2-naphthyl)acetamide
DB08248,NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
DB02915,Cc1nc(C)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)s1,"4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine"
DB07539,N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1,"4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID"
DB06948,c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
DB07562,Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1,"N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE"
DB08233,Oc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
DB02407,Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1,6-O-Cyclohexylmethyl Guanine
DB07126,NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE
DB08694,Nc1nccc(-c2c3c(O)ccnc3n3c(N)nccc23)n1,Variolin B
DB07471,COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC,"5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE"
DB08218,O=[N+]([O-])c1cccc(/N=C2/N=CCC(c3cccc(Cn4cncn4)c3)=N2)c1,"HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM"
DB07164,c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1,"N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine"
DB07534,N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1,"4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE"
DB02833,Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1,[4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine
DB07203,Clc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1,6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE
DB07137,C[C@H](C(=O)/N=C1\C=C(C2CC2)N=N1)c1ccc(N2CCNC2=O)cc1,(2S)-N-[(3E)-5-Cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxo-1-imidazolidinyl)phenyl]propanamide
DB08355,Cn1nc(C(=O)O)c2c1-c1nc(Nc3ccccc3)ncc1CC2,"1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid"
DB08285,CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1,"(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol"
DB08241,NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
DB02091,Cc1nc(C)c(-c2ccnc(N)n2)s1,"4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine"
DB07538,N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1,"4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE"
DB08572,NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1,4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE
DB08219,Cc1nc(N)sc1C1=N/C(=N\c2ccc(N3CCOCC3)cc2)N=CC1,"4-Methyl-5-[(2Z)-2-{[4-(4-morpholinyl)phenyl]imino}-2,5-dihydro-4-pyrimidinyl]-1,3-thiazol-2-amine"
DB08309,O=S(=O)(CCNCCCO)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL
DB07852,Cc1nc(C(=O)O)nn1-c1cc(Cl)cc(Cl)c1,"1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID"
DB16739,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1,MK-886
DB06346,CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1,Fiboflapon
DB16346,O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1,Veliflapon
DB13720,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,Diphemanil
DB14013,CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,SR-9009
DB14014,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,SR-9011
DB00188,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,Bortezomib
DB08515,C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@@H]1C=CCCC1,"(3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE"
DB08889,CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,Carfilzomib
DB02900,O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,alpha-D-mannose 6-phosphate
DB02755,O=P(O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,1-3 Sugar Ring of Pentamannosyl 6-Phosphate
DB03932,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)N3Cc3ccc4c(CO)c(OC)ccc4c3)[C@H]21,LFA703
DB11611,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,Lifitegrast
DB02177,CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-],1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine
DB07486,Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1,"3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline"
DB04724,CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2cnc3ccccc3c2)[C@@H](CC(C)C)C1=O,"(S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide"
DB06972,N#CC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCC[C@]12Cc1ccc(C#N)cc1,"7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile"
DB00190,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,Carbidopa
DB12783,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,Benserazide
DB08369,c1ccc(-c2ccc(Cn3ccnc3)cc2)cc1,1-(biphenyl-4-ylmethyl)-1H-imidazole
DB04664,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,Cyclohexyl-pentyl-maltoside
DB04794,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,Bifonazole
DB06408,N=C(N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,Taribavirin
DB04820,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,Nialamide
DB07641,CCCCCCCCCCP(C)(C)=O,Decyl(dimethyl)phosphine oxide
DB04850,O=C([C@@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1,Posizolid
DB01037,C#CCN(C)[C@H](C)Cc1ccccc1,Selegiline
DB00721,CCN(CC)CCOC(=O)c1ccc(N)cc1,Procaine
DB01442,COc1cc(CC(C)N)cc2c1OCO2,MMDA
DB07919,COc1ccc2c(c1)[nH]c1c(C)nccc12,Harmine
DB09245,Cc1cccc(N2CC(CO)OC2=O)c1,Toloxatone
DB01171,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,Moclobemide
DB01247,Cc1cc(C(=O)NNCc2ccccc2)no1,Isocarboxazid
DB04832,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,Zimelidine
DB04017,C#CCN(C)CCCOc1ccc(Cl)cc1Cl,Clorgiline
DB13876,COc1cc(Br)c2oc(C3CCNCC3)cc2c1,Brofaromine
DB01168,CNNCc1ccc(C(=O)NC(C)C)cc1,Procarbazine
DB06660,CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1,Saredutant
DB12612,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N,Ozanimod
DB12016,CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C,Ponesimod
DB12371,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1,Siponimod
DB08060,Nc1ccccc1C(=O)CCC(=O)O,4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID
DB11745,CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,Otenabant
DB06155,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,Rimonabant
DB00470,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,Dronabinol
DB00486,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21,Nabilone
DB09288,CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1,Propacetamol
DB02955,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,Ricinoleic acid
DB00806,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,Pentoxifylline
DB04633,CCCNCCCNCCCNCC,"N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine"
DB12890,Oc1cc2c(cc1O)[C@@H]1c3ccccc3CN[C@H]1CC2,Dihydrexidine
DB00353,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,Methylergometrine
DB11275,CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,Epicriptine
DB11584,OC(c1ccccc1)(c1ccccc1)C1CCCCN1,Pipradrol
DB15011,Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F,Avacopan
DB06739,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,Seratrodast
DB01207,O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(C(F)(F)F)c1,Ridogrel
DB01375,CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O,Aluminium monostearate
DB02491,CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl)cc1,4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine
DB08689,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,Ubiquinone Q1
DB00323,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,Tolcapone
DB03336,O=C(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1,BIA
DB08049,O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1,"7,8-dihydroxy-4-phenyl-2H-chromen-2-one"
DB00494,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,Entacapone
DB03907,Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc([N+](=O)[O-])cc(O)c2O)[C@@H](O)[C@H]1O,"N-[(E)-3-[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide"
DB07462,O=C(c1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-],"(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE"
DB02105,O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1,"3,5-Dinitrocatechol"
DB11632,Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1,Opicapone
DB00845,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,Clofazimine
DB02236,NCC(=O)NC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Glycinamide Ribonucleotide
DB03546,N[C@H]1N=C(O)C(CCC[C@H](c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C(O)(O)C(F)(F)F)[C@@H](N)N1,"N-({4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-glutamic acid"
DB06525,CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C,Ganstigmine
DB03359,C[N+](C)(C)c1cccc(C(O)(O)C(F)(F)F)c1,"M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene"
DB00863,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,Ranitidine
DB01199,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,Tubocurarine
DB08167,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1,Methylthioninium
DB04864,C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,Huperzine A
DB03005,Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21,"3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium"
DB08615,CN(C)c1ccc(-c2sc3cc(O)ccc3[n+]2C)cc1,"2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM"
DB03348,CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23,Huperzine B
DB07756,Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(O)(O)C(F)(F)F)c1,"1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL"
DB07846,CCc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CC[N+](C)([O-])C1N2C,"(3,4,8b-Trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl) N-(2-ethylphenyl)carbamate"
DB04859,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,Zanapezil
DB02343,CCOCCOCCOCCOCCOCC,"3,6,9,12,15-Pentaoxaheptadecane"
DB01400,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,Neostigmine
DB08996,CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21,Dimetacrine
DB02404,OCCOCCOCCOCCOCCOCCOCCS,1-Deoxy-1-Thio-Heptaethylene Glycol
DB04617,[NH3+]CCCCCCCCNc1c2c([nH+]c3ccccc13)CCCC2,"(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM"
DB04616,c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccnc2c1,TACRINE(8)-4-AMINOQUINOLINE
DB02226,Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cn(CCNc3c4c(nc5ccccc35)CCCC4)nn1)c1cc(N)ccc21,"3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium"
DB07701,COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccccc3)CC1)C2,"1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE"
DB04114,CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2,"3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine"
DB04614,O=c1ccc2c([nH]1)CCC[C@H]2NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2,(R)-tacrine(10)-hupyridone
DB01122,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,Ambenonium
DB02166,CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,Propidium
DB02673,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCCCN1C(=O)c3ccccc3C1=O)=C2,"(4aS,6R,8aS)-11-[8-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)octyl]-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11-ium"
DB07555,C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](=O)O)C(F)(F)F,"Hydroxy(oxo)(2-{(1S)-2,2,2-trifluoro-1-[2-(trimethylarsonio)ethoxy]ethyl}phenyl)ammonium"
DB04021,C[C@@H]1CN(CCCCCCCCNC=O)C[C@H](C)O1,MF268
DB04615,O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2,(S)-tacrine(10)-hupyridone
DB06217,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC,Vernakalant
DB11633,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,Isavuconazole
DB03880,CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO,Batimastat
DB07772,COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1,"(1R)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid"
DB08476,N[C@H]1CCCCCCCCCCNC1=O,3-AMINO-AZACYCLOTRIDECAN-2-ONE
DB03207,O=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1,"2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid"
DB03622,O=C1N=C(O)NC(=O)[C@@]1(c1ccccc1)N1CCC(CCO)CC1,"5-[4-(2-Hydroxyethyl)-1-piperidinyl]-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione"
DB07900,CC(C)C[C@@H](C=O)[C@H](O)C(=O)NO,3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE
DB02953,O=C(O)[C@@H](CS)Cc1ccccc1,2-Thiomethyl-3-Phenylpropanoic Acid
DB07397,NC(=O)C[C@@H]1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21,"(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide"
DB06971,CN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO,"N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA"
DB08028,C=CCC/N=C1/NN=C(c2ccc(Cl)cc2)CS1,"BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE"
DB07713,COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(C)C)P(=O)(O)O)cc2)cc1,"(1S)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid"
DB01452,CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,Diamorphine
DB08224,C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@H]1C[C@@H](O)CC(=O)O1,"(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL"
DB00647,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,Dextropropoxyphene
DB06442,CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1,Avasimibe
DB04838,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,Cyclandelate
DB02161,CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](O)c1ccccc1)C2,Hydroxy-Phenyl-Acetic Acid 8-Methyl-8-Aza-Bicyclo[3.2.1]Oct-3-Yl Ester
DB04795,O=C(CC(=O)C(F)(F)F)c1cccs1,Thenoyltrifluoroacetone
DB01599,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,Probucol
DB09215,CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O,Droxicam
DB12445,CC(=O)Oc1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1,Nitroaspirin
DB00554,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,Piroxicam
DB00963,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,Bromfenac
DB11071,O=C(Oc1ccccc1)c1ccccc1O,Phenyl salicylate
DB11201,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1O,Menthyl salicylate
DB01283,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,Lumiracoxib
DB00812,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,Phenylbutazone
DB00500,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,Tolmetin
DB00573,CC(C(=O)O)c1cccc(Oc2ccccc2)c1,Fenoprofen
DB11079,O=C(O)c1ccccc1O.OCCN(CCO)CCO,Trolamine salicylate
DB03783,CCOc1ccc(NC(C)=O)cc1,Phenacetin
DB07983,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(I)cc1,1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID
DB07981,CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide
DB02047,C[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1,(+)-2-(4-biphenyl)propionic acid
DB03753,COC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1,Flurbiprofen Methyl Ester
DB13783,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,Acemetacin
DB03667,CC(=O)ONC(=O)c1ccccc1O,Acetic Acid Salicyloyl-Amino-Ester
DB01397,O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Mg+2],Magnesium salicylate
DB03752,C[C@H](C(=O)O)c1ccc(C(=O)c2ccc(I)s2)cc1,P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid
DB07984,CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide
DB00861,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,Diflunisal
DB13346,CCCCOc1ccc(CC(=O)NO)cc1,Bufexamac
DB09214,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,Dexketoprofen
DB01401,C[N+](C)(C)CCO.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Mg+2],Choline magnesium trisalicylate
DB01399,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,Salsalate
DB06802,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,Nepafenac
DB02773,CCCOc1ccc(CC(=O)O)cc1Cl,(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid
DB01009,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,Ketoprofen
DB00788,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,Naproxen
DB00465,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,Ketorolac
DB11323,O=C(OCCO)c1ccccc1O,Glycol salicylate
DB00586,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,Diclofenac
DB00469,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,Tenoxicam
DB00712,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,Flurbiprofen
DB00991,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,Oxaprozin
DB13501,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,Bendazac
DB00784,Cc1cccc(Nc2ccccc2C(=O)O)c1C,Mefenamic acid
DB09212,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,Loxoprofen
DB00154,CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O,Dihomo-gamma-linolenic acid
DB00870,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,Suprofen
DB09295,O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,Talniflumate
DB02110,C=Cc1c(C)c2n3c1C=c1c(C)c(C=C)c4n1[Co]31n3c(c(C)c(CCC(=O)O)c3C=c3c(CCC(=O)O)c(C)c(n31)=C2)C=4,Protoporphyrin Ix Containing Co
DB00821,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,Carprofen
DB01419,O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12,Antrafenine
DB09216,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,Tolfenamic acid
DB04817,Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C,Metamizole
DB06725,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,Lornoxicam
DB01435,Cc1cc(=O)n(-c2ccccc2)n1C,Antipyrine
DB01600,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,Tiaprofenic acid
DB06736,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,Aceclofenac
DB00814,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,Meloxicam
DB00461,COc1ccc2cc(CCC(C)=O)ccc2c1,Nabumetone
DB05885,CC[C@@H](C(N)=O)N1C[C@H](C=C(F)F)CC1=O,Seletracetam
DB16756,COc1nsc(NC(=O)N2C[C@H]3C[C@H](N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1,Ivarmacitinib
DB14845,O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,Filgotinib
DB02375,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,Myricetin
DB15091,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12,Upadacitinib
DB01133,O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O,Tiludronic acid
DB03216,Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](O)[C@H]1O,"(1'R,2'S)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-yl)Adenine"
DB03769,Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)O,D-Eritadenine
DB03273,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(=O)[C@H]1O,3'-Oxo-Adenosine
DB05047,O=C(c1ccc2nonc2c1)N1CCOCC1,CX-717
DB03401,O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O,"1D-myo-inositol 1,4,5-trisphosphate"
DB01074,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,Perhexiline
DB03195,Cc1cn([C@H]2C[C@H](F)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,3'-Fluoro-3'-deoxythymidine 5'-monophosphate
DB03666,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,Zidovudine monophosphate
DB03845,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)nc1[O-],P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate
DB03280,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O,p1-(5'-adenosyl)p5-(5'-thymidyl)pentaphosphate
DB03233,Cc1cn([C@H]2C[C@H](N)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,3'-deoxy-3'-aminothymidine monophosphate
DB03150,Cc1cn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,"2',3'-Dideoxythymidine-5'-Monophosphate"
DB06433,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)/C2=C\F)c(=O)n1,Tezacitabine
DB05420,Cc1occc(=O)c1[O-].Cc1occc(=O)c1[O-].Cc1occc(=O)c1[O-].[Ga+3],Gallium maltolate
DB07680,O=C(Nc1ccc2ccccc2c1)[C@H](c1csc2ccc(Cl)cc12)P(=O)(O)O,[(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID
DB04840,N=C(N)N1CCc2ccccc2C1,Debrisoquine
DB05642,Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1.Cl.O,DDP-225
DB01114,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,Chlorpheniramine
DB00937,CCN(CC)C(C)C(=O)c1ccccc1,Diethylpropion
DB01454,CNC(C)Cc1ccc2c(c1)OCO2,Midomafetamine
DB14754,NC(=O)OC[C@H](N)Cc1ccccc1,Solriamfetol
DB01579,C[C@H]1[C@H](c2ccccc2)OCCN1C,Phendimetrazine
DB04836,O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,Amineptine
DB00579,OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21,Mazindol
DB01105,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,Sibutramine
DB01170,NC(N)=NCCN1CCCCCCC1,Guanethidine
DB06700,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,Desvenlafaxine
DB00476,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,Duloxetine
DB00289,CNCC[C@@H](Oc1ccccc1C)c1ccccc1,Atomoxetine
DB00285,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,Venlafaxine
DB04896,CCN(CC)C(=O)C1(c2ccccc2)CC1CN,Milnacipran
DB06701,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1,Dexmethylphenidate
DB00226,NC(N)=NCC1COC2(CCCCC2)O1,Guanadrel
DB00234,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,Reboxetine
DB12305,N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,Dasotraline
DB06156,CCOC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C,Tesofensine
DB01156,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,Bupropion
DB06204,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C,Tapentadol
DB00830,CC1NCCOC1c1ccccc1,Phenmetrazine
DB00344,CNCCCC1c2ccccc2C=Cc2ccccc21,Protriptyline
DB08918,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN,Levomilnacipran
DB04318,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc1ccccc1)CP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1,Nα-[(2S)-2-{[(S)-[(1S)-1-{[(Benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]methyl}-5-phenylpentanoyl]-L-tryptophanamide
DB08932,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,Macitentan
DB06268,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,Sitaxentan
DB00559,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,Bosentan
DB06460,CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCCO)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2,Enrasentan
DB06403,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,Ambrisentan
DB06558,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCO,Tezosentan
DB03052,O=C(O)c1ccc(OCCn2ccnc2)cc1,Dazoxiben
DB04214,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,4-Nitrophenyl Phosphate
DB07501,CN(C)C[C@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1,(2S)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol
DB08673,CC(C)c1cnc(Nc2ccc(S(N)(=O)=O)cc2)s1,"4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE"
DB03307,Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1,4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide
DB02603,Nc1cc2[nH]cnc2c(OCC2CCCCC2)n1,1-Amino-6-Cyclohex-3-Enylmethyloxypurine
DB07606,CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12,"6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE"
DB08141,O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F,"4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide"
DB07790,COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1,N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE
DB03737,COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c21,"4-((3r,4s,5r)-4-Amino-3,5-Dihydroxy-Hex-1-Ynyl)-5-Fluoro-3-[1-(3-Methoxy-1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One"
DB08534,Fc1ccccc1-c1cc(NCc2ccncc2)n2nccc2n1,"5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine"
DB08441,O=S1(=O)NCCCNc2nc(ncc2Br)Nc2cccc1c2,"6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE"
DB07529,N=C1NC(=O)/C(=C\c2ccccn2)S1,"(5E)-2-Amino-5-(2-pyridinylmethylene)-1,3-thiazol-4(5H)-one"
DB06888,C[C@@H]1C[C@H]2CN1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(cccc3[nH]c1=O)O2,"(13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE"
DB07622,Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)s1,"1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA"
DB08139,CC(C)Nc1cc(Cl)nc2c(C#N)cnn12,"5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile"
DB04518,Cc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1,"3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol"
DB07687,NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1,"4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE"
DB08140,CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc2c(C#N)cnn12,"5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE"
DB06976,O=C(Nc1cc([C@@H]2CCCN2)[nH]n1)Nc1cccc2c1[C@@H]1CCCN1C2=O,"1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA"
DB07065,N#CSc1cnn2c(NCc3ccncc3)cc(-c3cccc(Cl)c3Cl)nc12,"5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine"
DB07179,Cc1ccccc1-c1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1,"3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide"
DB07024,Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1,"2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE"
DB04288,N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1,2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine
DB02197,NS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1,"4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide"
DB07531,NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1,"4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE"
DB08539,c1ccc(-c2cc(NCc3cccnc3)n3ncc(C4CC4)c3n2)cc1,"3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine"
DB07493,O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2C1=O,5-Bromoindirubin
DB07054,CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccc3F)ncn2)cc1,(2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
DB03583,C[C@@]1(O)/C(=C2/C(=O)Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc32)Nc2ccccc21,"(2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one"
DB04101,Cc1nc(C)c(-c2ccnc(/N=C/NO)n2)s1,"N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N-hydroxyimidoformamide"
DB07936,Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C,N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine
DB02898,Nc1nc(OC[C@H]2CCC(=O)N2)c2nc[nH]c2n1,(5R)-5-{[(2-Amino-3H-purin-6-yl)oxy]methyl}-2-pyrrolidinone
DB07889,Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)n1,"(2S)-1-(Dimethylamino)-3-(4-{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinyl]amino}phenoxy)-2-propanol"
DB02538,CC(=O)Nc1nccc(-c2c(C)nc3ccccn23)n1,"N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide"
DB08126,N=C(N)NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1,"3-{[4-([amino(imino)methyl]aminosulfonyl)anilino]methylene}-2-oxo-2,3-dihydro-1H-indole"
DB08132,NS(=O)(=O)c1cccc2c(O)cccc12,5-hydroxynaphthalene-1-sulfonamide
DB04186,O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O,"N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea"
DB08134,NS(=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1,4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide
DB03801,N[C@@H](CCCCNC(=O)O)C(=O)O,Lysine Nz-Carboxylic Acid
DB08536,Brc1cnn2c(NCc3cncnc3)cc(-c3ccccc3)cc12,"3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine"
DB07791,CNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CC3)n2)cc1,4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE
DB01888,CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@H](N)CC3)nc12,"4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide"
DB06983,OCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12,"(5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol"
DB07540,C/C(=C1/SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1,"4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE"
DB07210,Brc1cnn2c(NCc3ccncc3)cc(-c3ccccc3)nc12,"3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine"
DB08535,Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12,"3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine"
DB07731,Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1,CAN-508
DB07595,Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]ccc3n2)c1,"(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE"
DB08532,Fc1ccccc1-c1cn2ccnc2c(NCc2cccnc2)n1,"6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine"
DB07612,CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(N)c3)cc12,6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE
DB04407,CNc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1,4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol
DB04669,Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]cnc3n2)c1,TRIAZOLOPYRIMIDINE
DB02647,O=C(Nc1cc(C2CC2)n[nH]1)c1ccccc1,N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide
DB03019,Nc1nccc(-c2cc(Cl)sc2Cl)n1,"4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine"
DB08123,CNS(=O)(=O)Cc1ccc(N/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1,"N-methyl-{4-[2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide"
DB08135,O=C(Nc1ccccc1)c1cc[nH]n1,N-phenyl-1H-pyrazole-3-carboxamide
DB02973,NS(=O)(=O)c1ccc(/N=N/C2=c3cc(Br)ccc3=NC2=O)cc1,4-(5-Bromo-2-Oxo-2h-Indol-3-Ylazo)-Benzenesulfonamide
DB03663,CC(C)C(=O)COc1nc(N)nc2nc[nH]c12,"1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol"
DB07504,CN(C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1,(2R)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol
DB04006,Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1ccccc1,"[2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone"
DB08138,O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F,"{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide"
DB07220,O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12,"N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE"
DB08677,CC(C)c1cnc(NC(=O)Cc2cccnc2)s1,N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide
DB07431,COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC3=O,"(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one"
DB08533,Cc1cnc2c(NCc3ccncc3)nccn12,"3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine"
DB08122,CNS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1,"N-Methyl-4-{[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide"
DB07686,NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1,"4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE"
DB08538,CCc1cnn2c(NCc3cnc(N)nc3)cc(-c3c(F)cccc3F)nc12,"N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine"
DB04662,CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1,OLOMOUCINE II
DB07163,NCCNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O,5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE
DB04607,NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1,"PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE"
DB07750,CN(C)C[C@@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1,"(2R)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol"
DB08124,O=C1Nc2ccc(-c3cnco3)cc2/C1=C/Nc1ccc2c(c1)CS(=O)(=O)C2,"3-{[(2,2-dioxido-1,3-dihydro-2-benzothien-5-yl)amino]methylene}-5-(1,3-oxazol-5-yl)-1,3-dihydro-2H-indol-2-one"
DB08537,Brc1cnc2c(NCc3cncnc3)cc(-c3ccccc3)cn12,"3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine"
DB03490,c1ccc2c(c1)Cc1c-2n[nH]c1-c1ccncc1,"3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole"
DB08312,Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1,"6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE"
DB08768,CC(C)=CCNc1ncnc2[nH]cnc12,N(6)-dimethylallyladenine
DB08133,NS(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1,N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide
DB07685,NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1,"4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE"
DB03365,COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,"4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline"
DB07761,CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1,"(2R)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol"
DB08137,O=C(Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1)c1ccccc1,(4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide
DB08136,CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1,4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
DB07755,CN(C)C[C@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1,"(2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol"
DB07982,Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C,2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
DB08531,Clc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1Cl,"5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine"
DB07751,CN(C)C[C@H](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1,"(2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol"
DB08125,O=C1Nc2ccccc2/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,"4-{[(2-Oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide"
DB07618,NCC1CCN(CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2C2CCCCC2)CC1,"2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE"
DB08094,COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,RO-4584820
DB02963,CS(=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1,"(5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine"
DB08247,CC(C)c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1,6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE
DB08806,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,Roxatidine acetate
DB00585,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,Nizatidine
DB08805,CNC(=S)NCCSCc1nc[nH]c1C,Metiamide
DB00501,CN/C(=N/C#N)NCCSCc1nc[nH]c1C,Cimetidine
DB00927,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,Famotidine
DB13760,CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2ccc3c(c2)OCO3)o1,Niperotidine
DB00590,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,Doxazosin
DB00723,COc1ccc(OC)c(C(O)C(C)N)c1,Methoxamine
DB00298,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,Dapiprazole
DB00211,COc1ccc(OC)c(C(O)CNC(=O)CN)c1,Midodrine
DB00346,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,Alfuzosin
DB00706,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,Tamsulosin
DB06207,C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F,Silodosin
DB00908,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,Quinidine
DB06199,CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1,Atrasentan
DB04883,COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,Darusentan
DB06677,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO,Clazosentan
DB11949,Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,Vestipitant
DB05421,COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,CP-122721
DB14019,Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,Fosnetupitant
DB00673,C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,Aprepitant
DB09048,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,Netupitant
DB12436,COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,Vofopitant
DB09291,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,Rolapitant
DB02261,CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O,Platelet Activating Factor
DB11614,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,Rupatadine
DB09030,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1,Vorapaxar
DB08195,N#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)OC(=O)N1CCOCC1,(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE
DB03984,O=C[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1,Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide
DB07878,C/C=C/C[C@H](C(C)=O)n1cc([C@@](C)(NC(=O)c2ccccc2)C(C)C)nn1,"N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE"
DB03837,CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1,Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide
DB03767,CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1,Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide
DB07839,COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1,"N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE"
DB07587,N#CC1(NC(=O)[C@H](CS(=O)(=O)C[C@@H]2CCC(=O)N2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1,"N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE"
DB08611,OCCOc1ccccc1-c1ccc(F)c(F)c1F,"2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL"
DB08755,C[C@@](C#N)(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1,N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
DB07520,NCC1(NC(=O)[C@H](CS(=O)(=O)N2CCOCC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1,"N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE"
DB07589,NCC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2)N[C@@H](c2ccc(O)cc2)C(F)(F)F)CC1,"N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANINAMIDE"
DB08752,CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1,N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
DB05983,COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,Bardoxolone methyl
DB06543,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O,Astaxanthin
DB03397,CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,Uridine-Diphosphate-N-Acetylglucosamine
DB00218,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,Moxifloxacin
DB01327,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,Cefazolin
DB06654,C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,Safinamide
DB07512,O=Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12,7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE
DB08082,O=C(NCCO)c1ccc(Cl)cc1,N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE
DB07513,CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12,7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE
DB01132,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,Pioglitazone
DB03894,C#CCN[C@H]1CCc2ccccc21,N-Propargyl-1(S)-Aminoindan
DB04307,C#CCN[C@@H]1CCc2ccc(O)cc21,5-Hydroxy-N-Propargyl-1(R)-Aminoindan
DB04677,C=CCN(C)[C@H](C)Cc1ccccc1,N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE
DB08176,C=C(C=N)CCc1ccc(F)cc1,(1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE
DB08516,C[C@H](/N=C/c1ccc(OCc2cccc(F)c2)cc1)C(N)=O,(S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE]
DB02211,C#CCN(C)[C@@H]1CCc2ccccc21,(R)-N-methyl-N-2-propynyl-1-indanamine
DB08480,C=C/C=N/[C@@H]1CCc2c(O)cccc21,4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
DB02509,CC(C)=CCC/C(C)=C\CC/C(C)=C\CO,Farnesol
DB13930,CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1,Ulixertinib
DB04604,Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,5-iodotubercidin
DB07154,C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F,"(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE"
DB07412,NCc1ccccc1-c1ccccc1,1-biphenyl-2-ylmethanamine
DB04577,NCC1(c2ccccc2)CCCC1,1-(1-phenylcyclopentyl)methylamine
DB06203,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,Alogliptin
DB07482,O=C([C@@H]1CCCN1)N1CCC[C@H]1B(O)O,(2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE
DB04876,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,Vildagliptin
DB11723,O=C(CN[C@@H]1CCNC1)N1CCC[C@H]1B(O)O,Dutogliptin
DB07851,COc1ccc(N2CC[C@H](N)[C@H](c3cccc(C)c3)C2)cc1OC,"(3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE"
DB07021,N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F,"(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine"
DB07181,NC(=O)c1cccc(-c2ccc([C@H](N)Cc3cc(F)ccc3F)cc2)c1,"4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide"
DB01261,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,Sitagliptin
DB07072,N[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)c(F)cc1F,"(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE"
DB04578,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H](N)Cc1ccccc1F,"(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide"
DB07239,Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(CN)c21,7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile
DB07830,N[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F,"(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE"
DB07081,C[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F,"(2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE"
DB06939,CC(=O)N(C)[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1,"N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE"
DB08445,COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cn1,"(3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE"
DB03660,N[C@@H](Cc1ccc(I)cc1)C(=O)O,4-Iodo-L-phenylalanine
DB08882,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,Linagliptin
DB06994,CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1,"(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine"
DB08743,Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2C#N)n(C)c1=O,"2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE"
DB07015,N[C@H]1CN(C(=O)c2cnc3ccccc3n2)C[C@H]1C(=O)N1CCCC1,"(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine"
DB07135,CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1,"(2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOHEXYL)BUTANAMIDE"
DB08051,N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F,"(2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE"
DB06335,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,Saxagliptin
DB07356,C#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1,"(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE"
DB08504,CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1,"6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM"
DB06880,CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1,"(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE"
DB07666,CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1,"(3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE"
DB08382,O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1,Gosogliptin
DB02004,COc1cc(OC)cc(-c2nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)n2)c1,"5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine"
DB08530,Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O,"7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE"
DB07271,N[C@@H](CC(=O)N1CCCNC(=O)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F,"4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one"
DB08044,N[C@H]1CC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)=CC[C@@H]1c1cc(F)c(F)cc1F,ABT-341
DB06993,CS(=O)(=O)c1ccc([C@H]2NOC([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1,"(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine"
DB08024,NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1,1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE
DB08672,C[C@H](CCc1ccc(C(N)=O)cc1)NCC(=O)c1ccc(F)cc1,4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE
DB06127,CCOC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(CC1)CC2,Bisegliptin
DB07465,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2,"(1S,3S,5S)-2-{(2S)-2-amino-2-[(1R,3S,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl]acetyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile"
DB07092,CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc3ncnn3c2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1,"(2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE"
DB08588,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccccc2c1=O,2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE
DB08429,CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cccc(Cl)c2)c1,N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide
DB07779,N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F,N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE
DB06011,C[C@@H](CC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCC[C@H]1C#N,AMG-222
DB07193,CS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1,"(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine"
DB07067,C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1,"(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE"
DB07328,COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3CN)N2)cc1,"METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE"
DB08164,CS(=O)(=O)c1cccc(-c2cc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1,"(3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE"
DB05494,CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,Elacytarabine
DB08299,O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1,"4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid"
DB01303,C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O,Oxtriphylline
DB06842,CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC,(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one
DB01656,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,Roflumilast
DB05219,N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1,Crisaborole
DB06479,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,Propentofylline
DB05266,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,Ibudilast
DB01954,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,Rolipram
DB00651,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,Dyphylline
DB01791,COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1,Piclamilast
DB06751,CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC,Drotaverine
DB08059,COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O,Wortmannin
DB04701,CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,S-Methyl glutathione
DB00918,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,Almotriptan
DB00998,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1,Frovatriptan
DB00953,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,Rizatriptan
DB00604,COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC,Cisapride
DB01537,COc1cc(CCN)c(OC)cc1Br,"4-Bromo-2,5-dimethoxyphenethylamine"
DB12465,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,Ketanserin
DB12163,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,Sarpogrelate
DB12555,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C,Nelotanserin
DB13940,CCSc1cc(OC)c(CC(C)N)cc1OC,"2,5-Dimethoxy-4-ethylthioamphetamine"
DB12693,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,Ritanserin
DB06512,CN(C)CCO[C@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C,Deramciclane
DB12177,CN(C)CCO/N=C(/C=C/c1ccc(O)cc1)c1ccccc1F,Eplivanserin
DB01488,CN(C)CCc1c[nH]c2ccccc12,Dimethyltryptamine
DB05316,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1,Pimavanserin
DB13948,COc1cc(CCNCc2ccccc2O)c(OC)cc1C#N,"N-(2-hydroxybenzyl)-2,5-dimethoxy-4-cyanophenylethylamine"
DB08927,CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,Amperozide
DB16351,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,Volinanserin
DB01079,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12,Tegaserod
DB12110,Clc1cccc(N2CCNCC2)c1,m-Chlorophenylpiperazine
DB06594,COc1ccc2cccc(CCNC(C)=O)c2c1,Agomelatine
DB00472,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,Fluoxetine
DB09014,CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1,Captodiame
DB01191,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1,Dexfenfluramine
DB04871,C[C@H]1CNCCc2ccc(Cl)cc21,Lorcaserin
DB06716,CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O,Fospropofol
DB08521,C[S@@](=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine
DB07794,Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,"5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE"
DB04338,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,SB220025
DB07010,O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1,N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE
DB06877,CN(C)C(=O)c1cc(-c2n[nH]cc2-c2ccccc2)c[nH]1,"N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE"
DB07264,O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1,(S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
DB07788,COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\C[C@@H](C)OC2=O,"(3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE"
DB07905,COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O,Hypothemycin
DB07929,Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)OCCO3)C(C)(C)C)c1,"N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE"
DB01941,Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C,LG-100268
DB08175,COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)O,"(2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID"
DB08766,C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,Zofenoprilat
DB07448,N[C@H](CCc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O,(2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid
DB07619,C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3cccnc3)CC2)cc1)C(F)(F)F,"N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide"
DB07316,C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F,"N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide"
DB07017,C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1,"(5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one"
DB07049,C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1,(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine
DB08277,CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@@](S(C)(=O)=O)(C3)C2,"2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE"
DB08771,CC(C)[C@H]1SC(Nc2ccccc2F)=NC1=O,"(5R)-2-[(2-Fluorophenyl)amino]-5-isopropyl-1,3-thiazol-4(5H)-one"
DB02329,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,Carbenoxolone
DB07310,C[C@H](NC1=NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1F,"(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one"
DB07624,C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1,"1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide"
DB07866,CCC[C@]1(C)SC(NC2CCCCCCC2)=NC1=O,"(5S)-2-(Cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one"
DB07056,CCN(CC)C(=O)Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2C)n1,"2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide"
DB06992,Cc1ccc(-c2cccc(C(=O)N3CCCC(C)(C)C3)n2)cc1F,"(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone"
DB08280,COc1ccc(OC(C)(C)C(=O)N[C@@H]2[C@@H]3C[C@@H]4C[C@H]2C[C@@](C(N)=O)(C4)C3)cc1,"(1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE"
DB03542,O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O,L-Myo-Inositol-1-Phosphate
DB14507,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+],Lithium citrate
DB11757,CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O,Istradefylline
DB05009,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@H]4CC[C@H](C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O,Apadenoson
DB14132,Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O,8-chlorotheophylline
DB06213,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,Regadenoson
DB08770,Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12,"4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol"
DB00358,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,Mefloquine
DB04853,Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Binodenoson
DB01412,Cn1cnc2c1c(=O)[nH]c(=O)n2C,Theobromine
DB05936,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O,CVT-6883
DB06429,CCC(NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,Talnetant
DB11692,CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,Pavinetant
DB04872,CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1,Osanetant
DB02763,O=C(O)c1cc(S)ccc1[N+](=O)[O-],5-Mercapto-2-Nitro-Benzoic Acid
DB05408,C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F,Emricasan
DB07744,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF,Z-Val-Ala-Asp fluoromethyl ketone
DB04875,CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12,Pralnacasan
DB07916,O=C[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c1cccs1,3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID
DB07733,Cn1nc(C(F)(F)F)c2cc(C(=O)NCCS)sc21,"1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE"
DB09237,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl,Levamlodipine
DB03974,N=C(N)NCCCC[C@H](N)C(=O)O,L-homoarginine
DB04223,N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-],Nitroarginine
DB01686,CN(C)/C(N)=N/CCC[C@H](N)C(=O)O,"N,N-dimethylarginine"
DB08019,Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1,"N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine"
DB02044,CC(=N)NCc1cccc(CN)c1,N-[3-(aminomethyl)benzyl]acetamidine
DB07388,CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1,ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
DB03332,Nc1nc2c(c(=O)[nH]1)N1C(=O)OC[C@H]1CN2,"5,6-Cyclic-Tetrahydropteridine"
DB02141,N=C(N)SCCc1ccc(CCSC(=N)N)cc1,"S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea"
DB02979,CS/C(N)=N/CCCCCCCCCCCCCC/N=C(\N)SC,"N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane"
DB03918,C[C@@H](O)[C@@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1,"6S-5,6,7,8-Tetrahydrobiopterin"
DB02027,N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-],N-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-N'-nitroguanidine
DB08018,Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1,"N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE"
DB01821,N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-],"L-N(omega)-Nitroarginine-2,4-L-diaminobutyric amide"
DB03910,N=C(N)SCCc1cccc(CCSC(=N)N)c1,"S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea"
DB03065,N=C(N)n1cc2cccc([N+](=O)[O-])c2n1,7-Nitroindazole-2-Carboxamidine
DB02077,NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1,L-N(omega)-nitroarginine-(4R)-amino-L-proline amide
DB02911,Nc1nc(N)c2c(n1)NC[C@@H](c1ccccc1)N2,"2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine"
DB07001,CCC[C@H]1COc2ccsc2C(N)=N1,"(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine"
DB01997,O=[N+]([O-])c1cccc2c(Br)n[nH]c12,3-Bromo-7-Nitroindazole
DB02991,CCS/C(N)=N/c1ccc(C(F)(F)F)cc1,S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea
DB03710,CCC/C(N)=N\CCC[C@H]([NH3+])C(=O)O,[(1S)-4-(1-Aminobutylideneamino)-1-carboxybutyl]azanium
DB03449,N/C(=N\c1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1,N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
DB03892,C=CCN/C(N)=[NH+]/CCC[C@H](N)C(=O)O,5-N-Allyl-arginine
DB02644,CCC/[NH+]=C(\N)NCCC[C@H](N)C(=O)O,N-omega-propyl-L-arginine
DB16650,[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,Deucravacitinib
DB04345,Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C,Lumichrome
DB04363,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3\NC(=O)C(C)=C3CC)c(CCC(=O)O)c2C)C(C)=C1CCC(=O)O,Mesobiliverdin IV alpha
DB00140,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,Riboflavin
DB02563,CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,Hexanoyl-CoA
DB03059,CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,Acetoacetyl-CoA
DB04117,CN(C)c1ccc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)cc1,"4-(N,N-Dimethylamino)cinnamoyl-CoA"
DB03664,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,P1-(adenosine-5'-P5-(uridine-5')pentaphosphate
DB03403,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,Cytidine-5'-Monophosphate
DB07006,COc1ccccc1-c1cc2c(c3c1C(=O)NC3=O)c1cc(O)ccc1n2CCCO,"9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE"
DB08365,Cn1c(C(=O)NCCO)c(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,"8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide"
DB04608,O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21,"9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE"
DB11740,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,MK-1775
DB07257,Cn1cc(CCO)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,"4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione"
DB07265,O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O,"3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID"
DB07226,O=CNc1ccc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2c1)C(=O)NC4=O,"N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE"
DB08168,Cc1cc(=O)oc2cc(N)ccc12,Coumarin 120
DB05038,Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)c4ccc(C(=N)N)cc4)c3Cl)c2n1,Anatibant
DB03062,Cc1c(C(=O)c2nccn2C)oc2cccc(OCCCNCc3cccnc3)c12,(1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone
DB00872,Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2,Conivaptan
DB00618,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,Demeclocycline
DB05838,CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc21,OPC-51803
DB09059,CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,Atosiban
DB06212,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cc(Cl)ccc32)c(C)c1,Tolvaptan
DB16279,C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1,Pecavaptan
DB00906,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C,Tiagabine
DB01178,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,Chlormezanone
DB12569,CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O,Tonapofylline
DB04954,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,Tecadenoson
DB12670,CCCn1c(=O)c2[nH]c(C34C[C@@H]5CC3C[C@@H](C5)C4)nc2n(CCC)c1=O,Rolofylline
DB06471,CCCC1C(=O)c2nc([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@H]43)[nH]c2N(CCC)C1=O,Naxifylline
DB01347,CCc1nc(C2CC2)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1,Saprisartan
DB00966,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,Telmisartan
DB00177,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,Valsartan
DB08822,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,Azilsartan medoxomil
DB01342,CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)nc2)n1,Forasartan
DB13919,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,Candesartan
DB01349,Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,Tasosartan
DB00796,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,Candesartan cilexetil
DB00275,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,Olmesartan
DB00678,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,Losartan
DB09279,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,Fimasartan
DB00876,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,Eprosartan
DB01282,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,Carbetocin
DB13929,COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC,Relcovaptan
DB04551,O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,"beta-D-fructofuranose 1,6-bisphosphate"
DB11732,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1,Lasmiditan
DB11979,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,Elagolix
DB11853,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,Relugolix
DB06494,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1,Sufugolix
DB17083,COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F,Linzagolix
DB09270,COC1=C(OC)C(=O)C(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)=C(C)C1=O,Ubidecarenone
DB04657,CC1=C(C(=O)Nc2ccccc2)SCCO1,Carboxin
DB06775,NC(=O)N[C@@H](CCC(=O)O)C(=O)O,Carglumic acid
DB09038,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,Empagliflozin
DB06292,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,Dapagliflozin
DB08907,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,Canagliflozin
DB11827,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,Ertugliflozin
DB00215,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,Citalopram
DB09186,CNCCC(Oc1ccccc1OC)c1ccccc1,Nisoxetine
DB05422,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1,OPC-14523
DB00176,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,Fluvoxamine
DB07585,Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12,"5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine"
DB07584,Cc1nnc(-c2ccccc2Nc2ncnc3[nH]ccc23)[nH]1,"N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine"
DB07812,NC[C@@H](NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1,"N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide"
DB01700,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N,AICA ribonucleotide
DB04057,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1/C=C/C(=O)N(Cc1ccc2[nH]c(N)nc(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,"N-[4-([(2-Amino-4-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-yl]-2-propenoyl}amino)benzoyl]-L-glutamic acid"
DB03442,Cc1cc(S(=O)(=O)O)ccc1-n1nc(C)c(/N=N/c2cc(S(=O)(=O)O)ccc2C(=O)O)c1O,Acid yellow 54 free acid
DB03158,O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O,"D-Myo-Inositol-1,4-Bisphosphate"
DB04867,O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21,Lintitript
DB04856,CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,Dexloxiglumide
DB00183,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,Pentagastrin
DB05710,COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2,Gantacurium
DB01090,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,Pentolinium
DB01227,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,Levacetylmethadol
DB15694,O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F,Cedazuridine
DB03185,O=C1NC=CC=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"1-Beta-Ribofuranosyl-1,3-Diazepinone"
DB06231,Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1,Caldaret
DB02850,COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3cnn(C(C)(C)C)c3O)c2C)cc1,DAS869
DB00348,O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],Nitisinone
DB03928,O=C(O)CSc1nc(-c2cccc(Cl)c2)no1,"Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol"
DB02328,Cc1ncc(COP(=O)(O)O)c(C/N=C(\C=C\CP(=O)(O)O)C(=O)O)c1O,2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid
DB07670,Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1,"N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide"
DB03413,O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1,Deoxyuridine-5'-Diphosphate
DB04685,O=c1ccn([C@H]2C[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1,"1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE"
DB01782,O=C1c2ccccc2-c2n[nH]c3cccc1c23,Pyrazolanthrone
DB15498,CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1,BOS172722
DB02800,Nc1nc2c(c(=O)[nH]1)N(CO)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C=N2,"5-hydroxymethyl-5,6-dihydrofolic acid"
DB02067,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)N2C=O,Triglu-5-formyl-tetrahydrofolate
DB04903,CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1,Pagoclone
DB13994,CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N,AZD-7325
DB08258,O=C(O)CCCCCNC(=O)NC1CCCCC1,6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID
DB12610,O=c1c2ccccc2[se]n1-c1ccccc1,Ebselen
DB08257,O=C(O)CCCNC(=O)NC1CCCCC1,4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID
DB08259,O=C(O)CCCCCCNC(=O)NC1CCCCC1,7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID
DB03677,CCCCCCCCCCNC(=O)NC1CCCCC1,N-Cyclohexyl-N'-Decylurea
DB06345,CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,AR-9281
DB08256,O=C(O)CNC(=O)NC1CCCCC1,N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE
DB04213,O=C(NCCCc1ccccc1)NC1CCCCC1,N-Cyclohexyl-N'-(Propyl)Phenyl Urea
DB02029,O=C(Nc1ccc(I)cc1)NC1CCCCC1,N-Cyclohexyl-N'-(4-Iodophenyl)Urea
DB13988,CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1,SB-269970
DB16321,CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1,S-777469
DB09421,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,Protirelin
DB00929,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC,Misoprostol
DB15071,CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,Omidenepag isopropyl
DB00297,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,Bupivacaine
DB00917,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,Dinoprostone
DB00770,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,Alprostadil
DB09211,CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O,Limaprost
DB00429,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO,Carboprost tromethamine
DB16315,COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC)c1,Rivenprost
DB00905,CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,Bimatoprost
DB04109,NC(=[NH2+])c1ccc(COB2OCCO2)cc1,"[4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine"
DB03129,NC(N)=[NH+]CCCOB1OCCO1,"Diamino-N-[3-(1,3,2-dioxaborolan-2-yloxy)propyl]methaniminium"
DB07008,c1cn(-c2ccc(Oc3nccc(Oc4ccc5c(c4)OCO5)n3)cc2)cn1,"4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE"
DB07306,CCOC(=O)N1CCC(Nc2cc(Cl)ccn2)CC1,ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
DB02462,CN(C)CCCOc1cc(=O)sc2ccccc12,Thiocoumarin
DB01835,C/C(N)=N\CC[C@H](F)C[C@H](N)C(=O)O,4R-Fluoro-N6-ethanimidoyl-L-lysine
DB06916,Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1,"N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE"
DB07029,Cc1cc(Oc2ccc3c(c2)OCO3)nc(Oc2ccc(-n3ccnc3)cc2)n1,"4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE"
DB08750,NCc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1,"1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE"
DB11327,[O-][n+]1ccccc1SSc1cccc[n+]1[O-],Dipyrithione
DB07007,NC1=N[C@H](COc2ccc3c(c2)CNCC3)COc2ccsc21,"(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine"
DB06879,CCN1c2c(F)ccc(F)c2C(N)=NC12CCN(C(=O)C1=CN=C(C#N)CC1)CC2,"5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE"
DB07318,NC1=N[C@H](CCNC(=O)c2ccoc2)Nc2c(F)ccc(F)c21,"N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE"
DB07002,COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1,4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile
DB07389,Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1,N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE
DB07011,c1cn(-c2ccc(O[C@H]3CCCN(Cc4ccc5c(c4)OCO5)C3)cc2)cn1,"(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE"
DB05252,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,Fenoxaprop-ethyl
DB07405,N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1,"1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE"
DB15496,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1,Didesmethylrocaglamide
DB15495,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1,Rocaglamide
DB04275,CC(=O)NCCc1c[nH]c2ccc(O)cc12,N-acetylserotonin
DB09205,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,Moxisylyte
DB09229,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],Aranidipine
DB11577,O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,Indigotindisulfonic acid
DB01253,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,Ergometrine
DB09239,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1,Niguldipine
DB00699,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,Nicergoline
DB08950,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,Indoramin
DB03477,NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1,1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole
DB13167,C=CCOc1ccc(CC(=O)O)cc1Cl,Alclofenac
DB05095,COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F,Cimicoxib
DB09217,CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1,Firocoxib
DB03866,CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2)OO,Prostaglandin G2
DB01628,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,Etoricoxib
DB04890,O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1,Bepotastine
DB01237,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,Bromodiphenhydramine
DB01620,CN(C)CCC(c1ccccc1)c1ccccn1,Pheniramine
DB01615,CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2,Aceprometazine
DB00427,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,Triprolidine
DB00902,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,Methdilazine
DB01071,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,Mequitazine
DB01176,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,Cyclizine
DB00950,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,Fexofenadine
DB00455,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,Loratadine
DB01246,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,Alimemazine
DB00912,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,Repaglinide
DB09555,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,Dexchlorpheniramine maleate
DB08802,CC(CN1c2ccccc2Sc2cccnc21)N(C)C,Isothipendyl
DB00341,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,Cetirizine
DB00792,CN(C)CCN(Cc1ccccc1)c1ccccn1,Tripelennamine
DB01146,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,Diphenylpyraline
DB08800,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,Chloropyramine
DB08799,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,Antazoline
DB00920,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,Ketotifen
DB06691,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,Mepyramine
DB09488,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,Acrivastine
DB00737,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,Meclizine
DB00719,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,Azatadine
DB04837,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,Clofedanol
DB00967,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,Desloratadine
DB08936,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,Chlorcyclizine
DB00405,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,Dexbrompheniramine
DB01619,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,Phenindamine
DB06766,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1,Alcaftadine
DB01084,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,Emedastine
DB00283,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,Clemastine
DB00557,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,Hydroxyzine
DB06282,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,Levocetirizine
DB11591,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,Bilastine
DB00748,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,Carbinoxamine
DB00985,CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2nc(Cl)[nH]c2n(C)c1=O,Dimenhydrinate
DB00745,NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,Modafinil
DB01571,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1C,3-Methylfentanyl
DB09173,CCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,Butyrfentanyl
DB00956,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,Hydrocodone
DB00921,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,Buprenorphine
DB00708,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1,Sufentanil
DB00704,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,Naltrexone
DB01209,C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N,Dezocine
DB00652,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,Pentazocine
DB00854,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,Levorphanol
DB00913,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,Anileridine
DB01192,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,Oxymorphone
DB12543,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3,Samidorphan
DB01497,CCCC(C)(O)C1C[C@@]23C=CC1(OC)C1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5,Etorphine
DB06230,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,Nalmefene
DB01081,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,Diphenoxylate
DB00802,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,Alfentanil
DB00295,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,Morphine
DB06800,C[N@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,Methylnaltrexone
DB01466,CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,Ethylmorphine
DB06738,CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,Ketobemidone
DB11691,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1,Naldemedine
DB14146,COCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,Loxicodegol
DB01535,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1,Carfentanil
DB00504,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,Levallorphan
DB01548,CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,Diprenorphine
DB09209,CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,Pholcodine
DB06274,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,Alvimopan
DB09272,COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)O,Eluxadoline
DB12668,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,Metenkefalin
DB01444,CC(C=C(c1cccs1)c1cccs1)N(C)C,Dimethylthiambutene
DB00899,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1,Remifentanil
DB00611,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3,Butorphanol
DB00497,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314,Oxycodone
DB14881,COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1,Oliceridine
DB11186,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,Pentoxyverine
DB01565,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5,Dihydromorphine
DB00318,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,Codeine
DB01439,CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1C,3-Methylthiofentanyl
DB06409,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,Morphine glucuronide
DB00844,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,Nalbuphine
DB09049,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5,Naloxegol
DB00327,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,Hydromorphone
DB01433,CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,Methadyl acetate
DB01990,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,Cholesterol sulfate
DB12836,CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,Grapiprant
DB07358,Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1,"2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide"
DB08210,Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F,"2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE"
DB08118,CNc1ccc(Sc2nncn2C)cc1C(=O)Nc1nc(C)cs1,"2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide"
DB07359,Cc1csc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(F)cc2)n1,"3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide"
DB03725,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,5'-Guanylylmethylenebisphosphonate
DB03267,C=CCn1c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc2n(CCCC)c1=O,1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
DB02008,CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc21,1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
DB08995,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,Diosmin
DB12116,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,Epigallocatechin gallate
DB00338,COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1,Omeprazole
DB01097,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,Leflunomide
DB07715,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,Emodin
DB13009,COC(=O)Nc1nc2ccccc2[nH]1,Carbendazim
DB16862,O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21,Indigo
DB00379,Cc1cccc(C)c1OCC(C)N,Mexiletine
DB11937,O=C(O)c1cc(=O)c2ccccc2[nH]1,Kynurenic Acid
DB06083,CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O,Tapinarof
DB12328,C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1,Cantharidin
DB08042,COc1cc(Nc2nccc(N(C)c3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC,"N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine"
DB04727,COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)cc1,"1-{4-[4-Amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea"
DB07333,COc1ccc(S(=O)(=O)NCC2CC2)cc1Nc1ncc(-c2cccc(-c3cccnc3)c2)o1,"N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE"
DB07326,O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12,"6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide"
DB07274,COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC,"N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide"
DB07183,O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccncc1,N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide
DB06938,CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1,4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide
DB07334,CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1,"N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE"
DB07528,Cc1ccn(-c2cccc(C(F)(F)F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1,3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one
DB07514,Cc1ccn(-c2ccc3c(c2)NCC3(C)C)c(=O)c1-c1ccc2nc(N)ncc2c1,"3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one"
DB04849,COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1,Cediranib
DB08519,COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC,"N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine"
DB07537,Cc1ccc(C(=O)NCCC2CCCC2)cc1C(=O)Nc1ccc(N)nc1,"N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide"
DB06436,Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1,Semaxanib
DB08911,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,Trametinib
DB11689,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,Selumetinib
DB05708,COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1,GTS-21
DB11726,O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1,Encenicline
DB05137,CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,Lobeline
DB02169,C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C,"9,10-Deepithio-9,10-Didehydroacanthifolicin"
DB04738,C/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C,Motuporin
DB05465,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,Tandutinib
DB12874,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,Quizartinib
DB06469,C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O,Lestaurtinib
DB07152,CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1,N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide
DB08450,Cc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)n1,N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
DB04480,Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1,"3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole"
DB03921,c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1,4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline
DB04434,Cc1cccc(C2=C(c3ccc4ncccc4n3)CNN2)n1,Naphthyridine Inhibitor
DB07267,Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1,2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine
DB00384,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,Triamterene
DB12007,O=c1c(-c2ccccc2)coc2ccccc12,Isoflavone
DB09201,CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1,Ciglitazone
DB04270,CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O,(S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid
DB00731,CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,Nateglinide
DB07302,CCCCC/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O,9(S)-HODE
DB05187,CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,Elafibranor
DB07509,CCCCCCCCc1ccc2n1[B-](F)(F)[N+]1=C(CCCCC(=O)O)C=CC1=C2,difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron
DB14034,Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1,Darglitazone
DB04971,Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2C(=O)NOC2=O)cc1,Reglitazar
DB05490,O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl,AMG-131
DB06533,CCO[C@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O,Ragaglitazar
DB07724,COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1,Indeglitazar
DB04689,CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2cc(C(=O)c3ccccc3)ccc12,2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
DB09198,COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1,Lobeglitazone
DB06536,CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,Tesaglitazar
DB07723,COc1ccc2[nH]cc(CCC(=O)O)c2c1,3-(5-methoxy-1H-indol-3-yl)propanoic acid
DB11811,CC(=O)NCCOC(=O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1,Arhalofenate
DB09006,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,Clinofibrate
DB07675,CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O,(2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID
DB08435,CCCCC/C=C/C=C1\C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O,"(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid"
DB08121,O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1,(2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid
DB07209,CCCCC/C=C\C/C=C\[C@H](O)CC(=O)CCCCC(=O)O,"(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid"
DB07053,CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12,2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
DB07842,CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1,(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
DB01067,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,Glipizide
DB08760,O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1,(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
DB07111,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCC(=O)O,"(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid"
DB07208,CCCCC/C=C\C[C@H](O)/C=C/CC(=O)CCCCC(=O)O,"(8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid"
DB01252,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,Mitiglinide
DB06908,CCO[C@@H](Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)O,"(2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID"
DB08915,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O,Aleglitazar
DB12662,CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O,Naveglitazar
DB08560,O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cccc(F)c1,3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE
DB06510,COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1,Muraglitazar
DB08302,CCC/C(=C/c1ccc(-c2cccc(C(=O)O)c2)o1)[N+](=O)[O-],3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
DB07172,CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O,"(5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid"
DB06926,CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)O,"(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid"
DB01125,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,Anisindione
DB01022,CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O,Phylloquinone
DB06734,CO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C/[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)/C=C/C(=O)NC3=C(O)CCC3=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,Bafilomycin B1
DB06733,CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,Bafilomycin A1
DB06354,O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nnn[nH]3)CC[C@H]2CN1,Tezampanel
DB07446,CC(C)C[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O,N-(biphenyl-4-ylsulfonyl)-D-leucine
DB07683,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1ccccc12)C(=O)O,"N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine"
DB07922,O=NC(=O)CNS(=O)(=O)c1ccccc1,N-oxo-2-(phenylsulfonylamino)ethanamide
DB07920,O=NC(=O)CNS(=O)(=O)c1ccc(-c2ccccc2)cc1,N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide
DB07026,O=C(NCc1ccc(-c2ccccc2)cc1)[C@@H]1O[C@H]2CN(C(=O)NO)C[C@@H]1O2,"(1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE"
DB08599,COc1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1,N-[(4-methoxyphenyl)sulfonyl]-D-alanine
DB04405,CCOc1ccc(-c2ccc(C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1,"2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid"
DB07921,O=NC(=O)CNS(=O)(=O)c1ccc(F)cc1,2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide
DB02118,CN1c2ccc([C@H]3CN(Cc4ccccc4)C(=O)CO3)cc2CS1(=O)=O,CP-271485
DB03367,O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1,PF-00356231
DB13125,CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC,Lusutrombopag
DB11995,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,Avatrombopag
DB06210,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O,Eltrombopag
DB05959,COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12,ENMD-1198
DB05104,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,Asimadoline
DB05155,CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc1ccncc1,CR665
DB11938,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,Difelikefalin
DB05695,CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N,NPS-2143
DB01012,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,Cinacalcet
DB05255,CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)cc(F)c1F,Ronacaleret
DB04983,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1,Denufosol
DB06201,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,Rufinamide
DB12733,Fc1ccc2nc(CCC#Cc3ccccn3)cn2c1,Dipraglurant
DB05607,N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F.O=C(O)/C=C/C(=O)O,PRX-08066
DB11758,CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1,Cenicriviroc
DB06247,O=C(c1ccc2nccnc2c1)N1CCCCC1,CX516
DB08883,N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O,Perampanel
DB04982,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,Talampanel
DB02999,N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O,Quisqualic acid
DB07598,O=C1c2cc3c(cc2O[C@@H]2CCCN12)OCCO3,"2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE"
DB07455,C[C@@H](CNS(C)(=O)=O)c1ccc(-c2ccc([C@@H](C)CNS(C)(=O)=O)cc2)cc1,"N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide"
DB02057,Cc1onc(O)c1C[C@H](N)C(=O)O,(S)-AMPA
DB04129,NOC(=O)CCn1ccc(=O)[nH]c1=O,Willardiine
DB03240,N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O,"(S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid"
DB03759,O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O,FG-9041
DB08304,CN1CCN(S(=O)(=O)c2ccc3c(c2)S(=O)(=O)N[C@@H](C2CCCC2)C3)CC1,"(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide"
DB04000,N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O,Bromo-Willardiine
DB08305,Cc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)S(=O)(=O)N[C@@H](C1CCCC1)C2,"(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide"
DB02347,CC(C)(C)c1onc(OCP(=O)(O)O)c1C[C@H](N)C(=O)O,2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid
DB04152,N[C@@H](CC1=CCCCc2o[nH]c(=O)c21)C(=O)O,"2-Amino-3-(3-Hydroxy-7,8-Dihydro-6h-Cyclohepta[D]-4-Isoxazolyl)Propionic Acid"
DB03319,CC(C)(C)c1onc([O-])c1C[C@H](N)C(=O)O,"(2S)-2-Ammonio-3-[5-(2-methyl-2-propanyl)-3-oxido-1,2-oxazol-4-yl]propanoate"
DB02966,N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O,Fluoro-Willardiine
DB08303,Cc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)S(=O)(=O)N[C@@H](C1CCCC1)N2,"(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide"
DB02818,N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O,Iodo-Willardiine
DB04798,CC(C)(C)c1snc([O-])c1C[C@H]([NH3+])C(=O)O,THIO-ATPA
DB07700,CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@@]32C)OC1=O,"3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran"
DB02056,CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,Prostaglandin D2
DB11772,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1,Pilaralisib
DB12015,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,Alpelisib
DB07696,COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)=O,methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate
DB12709,CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC,Tributyrin
DB08497,CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1,"(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate"
DB08498,CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(Cl)c1,"(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate"
DB08229,NN(CC(=O)O)C(=O)CC(O)C(=O)N(Cc1ccccc1)Cc1ccccc1,[N-(3-dibenzylcarbamoyl-oxiranecarbonyl)-hydrazino]-acetic acid
DB08251,O=C[C@H](CC(=O)O)NC(=O)c1cncc(-c2ccc(C(=O)O)cc2)c1,4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID
DB08213,CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21,"1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE"
DB13048,C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O,PAC-1
DB06862,O=C(O)c1cc(S(=O)(=O)NCCS)ccc1O,2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID
DB08499,O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)Nc1cccc(OCCF)c1,"N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide"
DB03124,CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1,5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid
DB07664,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,K-00546
DB07171,OCCCCC(CCO)CCCCO,"5-(2-hydroxyethyl)nonane-1,9-diol"
DB08819,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O,Tafluprost
DB11660,O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-],Latanoprostene bunod
DB01160,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO,Dinoprost tromethamine
DB00287,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,Travoprost
DB00654,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,Latanoprost
DB08964,CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)OC,Gemeprost
DB00374,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O,Treprostinil
DB01240,CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O,Epoprostenol
DB11362,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,Selexipag
DB05229,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,Beraprost
DB04234,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(Br)cc1,N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide
DB07563,CN1CCN(c2ccc(Cc3cc4cnc(CN)nc4n3C3CCCCC3)cc2)CC1,"1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine"
DB03456,CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1,N2-[(benzyloxy)carbonyl]-n1-[(3S)-1-cyanopyrrolidin-3-yl]-l-leucinamide
DB03405,CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O,N2-[(Benzyloxy)carbonyl]-N-[(3R)-1-{N-[(benzyloxy)carbonyl]-L-leucyl}-4-oxo-3-pyrrolidinyl]-L-leucinamide
DB07593,CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCC1,1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE
DB03642,CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O,N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide
DB07965,CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(C#N)nc32)CC1,6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9H-purine-2-carbonitrile
DB06367,CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O,Relacatib
DB03891,CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,"Dibenzyl (carbonylbis{2,1-hydrazinediyl[(2S)-4-methyl-1-oxo-1,2-pentanediyl]})biscarbamate"
DB08270,CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCCN,"N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE"
DB07592,CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C,(2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate
DB12239,CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,Balicatib
DB06670,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,Odanacatib
DB07967,N#Cc1nc(Nc2ccccc2OCCCn2ccnc2)c2ncn(C3CCCC3)c2n1,9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE
DB04244,CC(C)C[C@@H](C(=O)NC[C@@H](O)CNS(=O)(=O)c1ccccn1)c1cccc(-c2ccccc2)c1,(2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide
DB01858,CCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1,[1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate
DB08287,COc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN)cc1,"(1R,2R)-N-(2-Aminoethyl)-2-{[(4-methoxyphenyl)sulfonyl]methyl}cyclohexanecarboxamide"
DB04523,CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1,Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate
DB12121,c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1,Entospletinib
DB06834,Cn1cc(-c2cc3cccnc3[nH]2)c2cc(C(=O)NC(C)(C)CO)ccc21,"N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide"
DB07194,Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@@H](C)CO)s3)n2)c1,"2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide"
DB08361,Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1,"2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide"
DB07159,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,Tamatinib
DB12731,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,Daporinad
DB12980,N#CN/C(=N\c1ccncc1)NCCCCCCOc1ccc(Cl)cc1,CHS-828
DB04759,Cc1cccc(CNC(=O)c2cc(C(=O)NCc3cccc(C)c3)ncn2)c1,"PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE)"
DB07827,Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21,"4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID"
DB07013,CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1,TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE
DB08561,O=C(OCc1ccccc1)c1cn2c(=O)n(Cc3ccccc3)c(=O)cc2s1,"BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE"
DB02049,O=C(CC1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1)NO,2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide
DB08388,CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O,"5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE"
DB04761,O=C(NCc1cccnc1)c1cc(C(=O)NCc2cccnc2)ncn1,"PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]"
DB04760,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F,"PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)"
DB02071,COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1,WAY-151693
DB08490,O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1,CTS-1027
DB07276,CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)ccc1C#N,"5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE"
DB07272,CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N,"N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE"
DB07268,NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE
DB07218,Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O,"6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE"
DB07845,COc1cc(CS(C)(=O)=O)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1,"2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide"
DB07020,O=C(Nc1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1)c1ccco1,"N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide"
DB00713,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,Oxacillin
DB00415,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,Ampicillin
DB01053,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,Benzylpenicillin
DB00417,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,Phenoxymethylpenicillin
DB01212,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,Ceftriaxone
DB04885,Cc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCC4)C1=O,Cilansetron
DB11699,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2,Tropisetron
DB00377,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,Palonosetron
DB04917,COc1c(C(=O)NC2CCN3CCCC2C3)ccc(N)c1Cl,Renzapride
DB00889,CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2,Granisetron
DB09290,Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21,Ramosetron
DB06422,COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCNC[C@@H]1OC,Ticalopride
DB00969,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,Alosetron
DB00757,O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,Dolasetron
DB06311,CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2,Darapladib
DB01685,N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,Topiroxostat
DB04854,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,Febuxostat
DB03841,CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N,Niraxostat
DB09071,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2,Tasimelteon
DB00980,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,Ramelteon
DB00414,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,Acetohexamide
DB00222,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,Glimepiride
DB01382,COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1,Glymidine
DB01124,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,Tolbutamide
DB08954,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,Ifenprodil
DB07148,O=C([C@@H]1C=Cc2c(Cl)nc(OCc3ccc(F)cc3)c(=O)n21)N1CCCC1,"(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one"
DB03535,O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1,Z-Pro-Prolinal
DB08739,O=C([C@@H]1CC(F)(F)CN1C(=O)CCN1C(=O)c2ccccc2C1=O)N1CCCC1,"2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione"
DB08738,O=C([C@@H]1CCCN1C(=O)CCn1c(=O)c(-c2ccccc2)nc2ccccc21)N1CCCC1,1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one
DB02016,C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,R048-8071
DB03696,CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3,Lanosterol
DB13874,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,Enasidenib
DB07503,O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1,"(5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE"
DB06836,CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1,"N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide"
DB08300,Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21,"1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine"
DB07073,CC1(C)CC(=O)c2sc(N3CCOCC3)nc2C1,"5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one"
DB04769,O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1,"5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE"
DB08949,O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1,Inositol nicotinate
DB08358,O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21,"2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE"
DB07430,Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1,"(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one"
DB07728,O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21,"2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE"
DB07406,C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCN(C)C)cs4)cc3c21,"(4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE"
DB07234,C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1,"3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione"
DB15598,Cc1occc(=O)c1[O-].Cc1occc(=O)c1[O-].Cc1occc(=O)c1[O-].[Fe+3],Ferric maltol
DB08674,N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H](NCc3cncn3C2)C1=O,"(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE"
DB07895,CC(C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)P(=O)(O)O,ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID
DB08676,N#C[C@H]1CC=C2CC1Oc1ccc3cccc(c3c1)N1CC[C@H](NCCc3cncn3C2)C1=O,"(20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE"
DB06953,Cn1cncc1[C@H](OCc1nc(Cl)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1,2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE
DB07216,CS(=O)(=O)N1CCC([C@H]2c3ccc(Cl)cc3C(N3CCNCC3)=Cc3cccnc32)CC1,"(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE"
DB06448,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1,Lonafarnib
DB07227,N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,L-778123
DB08180,CC(C)=CCC/C(C)=C/CC/C(C)=C/CCN(C)CCO[P@](=O)(O)OP(=O)(O)O,2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE
DB04960,Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,Tipifarnib
DB08691,CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C,"ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate"
DB04367,NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]ccc32)N1,Debromohymenialdisine
DB02183,Nc1ncnc2c1ncn2C1OC(CO[W](=O)(O)O[W](=O)(O)O)C(O)C1O,Adenosine-5'-ditungstate
DB02162,CCNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,5'-O-(N-Ethyl-Sulfamoyl)Adenosine
DB03349,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,8-Bromo-Adenosine-5'-Monophosphate
DB04389,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O[P@](O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,Ado-P-Ch2-P-Ps-Ado
DB02373,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[W](=O)(O)O)[C@H](O)[C@H]1O,Adenosine monotungstate
DB01772,Cn1cc(C2=C(c3cccc(NC[C@H](O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21,"3-[3-(2,3-Dihydroxy-Propylamino)-Phenyl]-4-(5-Fluoro-1-Methyl-1h-Indol-3-Yl)-Pyrrole-2,5-Dione"
DB12129,O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1,Tideglusib
DB07014,COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F,"2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole"
DB07149,Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1,"(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one"
DB03444,O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O,6-bromoindirubin-3'-oxime
DB07058,COc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1,"5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione"
DB01793,O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1,SB-409513
DB07676,O=C1N=c2ccccc2=C1c1[nH]c2ccccc2c1NOCC[C@H](O)CO,"3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one"
DB01950,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,AR-AO-14418
DB08038,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](C)O,"L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide"
DB02902,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,3'-phospho-5'-adenylyl sulfate
DB03346,Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl,"3,3',5,5'-tetrachlorobiphenyl-4,4'-diol"
DB16266,COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2,Olodanrigan
DB00613,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,Amodiaquine
DB04655,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,Metoprine
DB13875,COc1ccc2c3c([nH]c2c1)C(C)=NCC3,Harmaline
DB05993,COc1cc(Cl)cc(C(C)Nc2cc(N3CCNCC3)ccc2S(C)(=O)=O)c1OC.Cl,PRX-07034
DB06140,COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br,SUVN-502
DB07377,CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1,"N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE"
DB05864,CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,PPI-2458
DB02310,Cc1cnc2c(c1)c(C)c(C)c1cc(C)c[n+](C)c12,"3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium"
DB07322,O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2,"2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID"
DB07309,O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1,5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
DB02640,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,Fumagillin
DB04324,CO[C@@H]1C(=O)CC[C@@](C)(O)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C,Ovalicin
DB07313,Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1,5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID
DB08633,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,TNP-470
DB07323,CN(C)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2,"2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID"
DB03086,Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)cc1,"N'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide"
DB04108,CCSCC[C@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12,"(2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide"
DB07746,CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C,3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID
DB01422,O=[N+]([O-])c1ccc(O)c2ncccc12,Nitroxoline
DB03396,CO[C@@H](C(=O)N[C@H]1CC[C@@H](O)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C,"(2R,3R,4S,5R,6E)-3,4,5-Trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxo-3-azepanyl]-2-methoxy-8,8-dimethyl-6-nonenamide"
DB00121,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,Biotin
DB02035,CCCCCCCCCCCCCCCCS(=O)(=O)F,Hexadecanesulfonyl fluoride
DB02691,C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,Glycocholic acid
DB03956,O=P(O)(O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O,"Inositol 2,4,5-trisphosphate"
DB03192,CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,(R)-3-hydroxydecanoyl-CoA
DB12960,CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C,INCB-9471
DB05501,NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21,AMD-070
DB06652,COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C,Vicriviroc
DB06497,CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,Aplaviroc
DB04835,Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,Maraviroc
DB15250,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1,Vercirnon
DB05514,CC[C@H](C)CC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1,Cobiprostone
DB01046,CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1,Lubiprostone
DB07180,CNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C,"5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide"
DB00851,CN(C)/N=N/c1[nH]cnc1C(N)=O,Dacarbazine
DB00789,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O.[Gd+3],Gadopentetic acid
DB03962,NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4c(Br)nc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,Nicotinamide 8-bromo-adenine dinucleotide phosphate
DB06321,C#CCOc1ccc(Nc2nc(Nc3ccc(C)c(S(=O)(=O)NC(=O)CC)c3)ncc2F)cc1,R-348
DB08239,CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CCNCC1,"(2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE"
DB07064,Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@@H]2c1cccc(O)c1,"(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE"
DB08037,CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1,MK-0731
DB08246,CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1,"(2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE"
DB03996,CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1cccc(O)c1,"3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol"
DB08033,CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2,"(5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE"
DB04331,CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1,Monastrol
DB08198,CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc(O)c2)NC(=S)N1C,"[(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE"
DB08032,CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2,"N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE"
DB08244,N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1,"(1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE"
DB06040,CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCN)c1ccccc1,Filanesib
DB08250,CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1,"(5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE"
DB01586,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,Ursodeoxycholic acid
DB07768,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O,Epitestosterone
DB07789,Cc1cc(NC(=O)Nc2ncc(CCNc3cc(Nc4ncn[nH]4)ncn3)s2)c(C(F)(F)F)o1,"1-[5-Methyl-2-(trifluoromethyl)furan-3-yl]-3-[5-[2-[[6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea"
DB06963,Cc1nn(-c2cccc(CCC(N)=O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12,"3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide"
DB06897,C[C@H](Nc1cc2c(-c3cc(Cl)cc(CCCO)c3)noc2cn1)c1ccccc1,"3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol"
DB12062,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C,Volasertib
DB04069,Nc1cc2c(nn1)-c1ccccc1CC2,"5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine"
DB07444,Cc1ccc2c(c1)c1c3c(c(C)cc1n2CCCN)C(=O)NC3=O,"6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE"
DB11936,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,Bempedoic acid
DB07902,CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1,"TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE"
DB07901,Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl,5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE
DB07903,CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1,"3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE"
DB05403,CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@@H]1C[C@H](C(=O)OOC)[C@]5(C)O1)CNC3=O,CEP-1347
DB03623,Oc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1,"9-(4-Hydroxyphenyl)-2,7-Phenanthroline"
DB08005,CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1,4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
DB02388,CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1,"Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine"
DB08015,O=C1/C(=N\O)c2c(-c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2,"(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime"
DB07217,N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2,"N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide"
DB08010,O=C1/C(=N\O)c2c(/C=C/c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2,"(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime"
DB06933,CC(C)(C)NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccccn4)c3c2)cc1,N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
DB08023,CN(c1nccc(-c2cnc3ccccn23)n1)C1CCCCC1,"N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine"
DB08026,CNC(=O)CN1CCC(Nc2nccc(-c3cnc4ccccn34)n2)CC1,"2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide"
DB03084,CCCn1c(C2CCN(C)CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CC2)n1,"Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine"
DB08011,O=C1/C(=N/O)c2cc(F)ccc2N1Cc1cc(F)cc2c1OCOC2,"(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime"
DB08021,C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1,5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide
DB08555,COc1cc2c(cc1Cl)C(c1cccc(Br)c1)=NCC2,"1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline"
DB08025,CO[C@H]1CC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1,"N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE"
DB15624,Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1,Halicin
DB01388,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,Mibefradil
DB06712,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,Nilvadipine
DB01054,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,Nitrendipine
DB00270,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,Isradipine
DB00401,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],Nisoldipine
DB00308,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,Ibutilide
DB08872,CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C,Gabapentin enacarbil
DB02613,CCCCCCCCCC[N+](C)(C)[O-],Capric dimethyl amine oxide
DB08617,N[C@@H](Cc1ccc(CC(F)(F)F)cc1)C(=O)O,"4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE"
DB07205,CC(C)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
DB07544,O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2o1,N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE
DB07251,COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl,"N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE"
DB07253,CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,"N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine"
DB07250,COc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC,"N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE"
DB07254,CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,"N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE"
DB07255,Clc1ccc2c(c1Nc1ccnc(Nc3cccc(N4CCOCC4)c3)n1)OCO2,"N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE"
DB07252,NS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,"3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide"
DB07256,NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,"3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE"
DB07249,COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1,"N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine"
DB00214,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,Torasemide
DB00999,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,Hydrochlorothiazide
DB01324,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,Polythiazide
DB00808,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,Indapamide
DB00524,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,Metolazone
DB07082,OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F,"1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL"
DB03791,O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1,GW-3965
DB09333,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I,Iopodic acid
DB04852,Cc1cc(C)c2c3ccccc3n(Cc3cccc([C@@H](C(=O)N[C@@H](CO)c4ccccc4)C4CCCC4)c3)c2n1,Implitapide
DB08827,O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1,Lomitapide
DB05678,COc1cccc(C(=O)Nc2ccc3c(c2)CCN(C(=O)Oc2ccccc2)C3)c1-c1ccc(C(F)(F)F)cc1,SLx-4090
DB03384,O=C(NCCS)c1cc2cc(F)ccc2[nH]1,Fica
DB07280,CN(C)c1ccc(-c2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1,5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE
DB07173,C[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O,"7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE"
DB06176,C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O,Romidepsin
DB07879,O=C(NO)c1ccc(C(=O)N2CCn3c(-c4ccccc4)cnc3C2)s1,"N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide"
DB08613,O=C(c1ccc(C(O)(O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1,"2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL"
DB07735,COc1cccc(OC)c1CN1CCC(NC(=O)CCCS)CC1,"N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide"
DB07737,O=C(NCCCS)[C@@H]1CN(Cc2ccc(F)cc2)CCN1,(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide
DB07736,O=C(NCCS)[C@@H]1CN(Cc2ccc(F)cc2)CCN1,(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide
DB08749,CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2N=C1N)C1CCCCC1,3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE
DB07874,COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1,"(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one"
DB02378,CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C,MMI-175
DB07738,COc1cc(Br)cc(CN2CCC(NC(=O)CCCS)CC2)c1OC,"N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide"
DB07206,Nc1cccc(CCc2ccc3cc[nH]c3c2)n1,6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE
DB07089,CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(=N)N)cc1,N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide
DB07345,NCCc1ccc(O)c(C2CCCCC2)c1,4-(2-aminoethyl)-2-cyclohexylphenol
DB07734,O=C(CCCS)NC1CCN(Cc2ccccc2)CC1,N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
DB07415,COc1ccc([C@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F,4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine
DB07519,COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1,"(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one"
DB07535,Nc1nc(CCc2ccc3cc[nH]c3c2)cc(=O)[nH]1,2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one
DB07245,COc1cccc(-c2cccc(CCc3cccc(N)n3)c2)c1,6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE
DB07993,Nc1ncccc1NCc1cccc(-c2ccc3cc[nH]c3c2)c1,"N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE"
DB07175,Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O,N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
DB07281,Nc1ncccc1NCc1ccccc1,"N~3~-BENZYLPYRIDINE-2,3-DIAMINE"
DB07019,C[C@@H]1CCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1,"N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE"
DB07303,COc1cncc(-c2cccc(CNc3cccnc3N)c2)c1,"N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE"
DB07110,Fc1ccc(CC2CCNCC2)cc1,4-(4-FLUOROBENZYL)PIPERIDINE
DB07573,Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1,"(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol"
DB06930,N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1,"N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide"
DB07994,Nc1ncccc1NCc1cc(-c2ccc3cc[nH]c3c2)ccc1OCc1ccccn1,"N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE"
DB12285,CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,Verubecestat
DB07284,Nc1ncccc1NCc1cccc(-c2cccnc2)c1,"N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE"
DB03132,O=S(=O)(O)CCCSc1nc2ccccc2s1,3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid
DB04327,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC,Phosphatidylethanolamine
DB03453,COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@H]1CCCN(C(=N)N)C1,Methyl (2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate
DB02555,CC(=O)Nc1ccc(COc2ccc(-c3cc(C4CCN(C(=O)CNC(=O)[C@@H](CC(C)C)N=C(N)N)CC4)n(C)n3)c(Cl)c2Cl)cc1,SP4160
DB03455,O=C(O)[C@H](NOCCS)c1c[nH]c2ccccc12,(1H-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid
DB02581,CC(C)C[C@@H](NC(=N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)O)o4)c(Cl)c3Cl)nn2C)CC1,"N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide"
DB03372,O=C(CCS)N1CCc2c([nH]c3ccccc23)C1,"3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One"
DB03957,NC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)n[nH]2)CC1)C1CCCCC1,SP2456
DB04278,C[C@H](NC(=O)CNC(=O)[C@H](N=C(N)N)C1CCCCC1)C(=O)NCCCS,2-[2-(2-Cyclohexyl-2-guanidino-acetylamino)-acetylamino]-N-(3-mercapto-propyl)-propionamide
DB02623,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(N)(=O)O)[C@@H](O)[C@H]3O)c2[nH]1,Aminophosphonic acid-guanylate ester
DB06809,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,Plerixafor
DB00452,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O,Framycetin
DB12715,c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1,MSX-122
DB02506,CO[C@@H](Cc1ccccc1)[C@@H](C)C[C@H](C)CC[C@H](N)[C@H](C)C(=O)O,"2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid"
DB01780,C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)/C=C3\[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O,Fusicoccin
DB01864,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1,5'-Guanosine-Diphosphate-Monothiophosphate
DB06973,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,Bisphenol A
DB06902,CC(C)(c1ccccc1)c1ccc(O)cc1,p-Cumylphenol
DB07485,Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,Bisphenol Z
DB06884,CC(C)c1ccc(CNNC(=O)c2ccc(O)cc2)cc1,4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE
DB02419,CCOC(=O)C(=O)N1CCCCC1,Ethyl Oxo(Piperidin-1-Yl)Acetate
DB05814,CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O,GPI-1485
DB03621,CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5c(ccn5C)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,"L-709,587"
DB01951,CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1,Gpi-1046
DB00864,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,Tacrolimus
DB01712,CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(C)cc1,"(3R)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-L-phenylalanine ethyl ester"
DB02888,COc1cc(C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC,FKB-001
DB01723,CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1,"{3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid"
DB00337,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,Pimecrolimus
DB03338,CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,Heptyl glucoside
DB08520,CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O,"(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE"
DB08597,c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1,Dorsomorphin
DB04012,Cc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1,"(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine"
DB03276,NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O,"4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid"
DB00993,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,Azathioprine
DB06905,CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](N)[C@H](C)C(=O)O,"(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid"
DB07574,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CS)CC2,"2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE"
DB06772,CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C,Cabazitaxel
DB04910,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,Oxibendazole
DB00518,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,Albendazole
DB00643,COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,Mebendazole
DB08340,c1ccc(Nc2nc(Nc3ccccc3)n3nccc3n2)cc1,"N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE"
DB08338,O=C1CCCCc2cnn3c(NC4CC4)nc(nc23)Nc2cccc(c2)N1,"19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one"
DB03035,O=C1c2c(O)cccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21,"1,8-Di-Hydroxy-4-Nitro-Anthraquinone"
DB04720,CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,"S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE"
DB04462,Brc1c(Br)c(Br)c2n[nH]nc2c1Br,Tetrabromo-2-Benzotriazole
DB04719,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,"DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE"
DB04721,CN1CCn2c1nc1c(Br)c(Br)c(Br)c(Br)c12,"N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE"
DB08354,N#Cc1cnn2c(Nc3ccccc3)nc(NCc3ccc(Cl)cc3)nc12,"2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE"
DB07802,Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12,"3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE"
DB08660,O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21,Quinalizarin
DB08362,CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)c1,"N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE"
DB08353,N#Cc1cnn2c(Nc3ccccc3)nc(NCC3CCCCC3)nc12,"2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE"
DB08345,N#Cc1cnn2c(NCCc3cnc[nH]3)nc(Nc3ccccc3)nc12,"4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE"
DB01765,O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12,"(5-hydroxyindolo[1,2-a]quinazolin-7-yl)acetic acid"
DB03924,Nc1ccc(N)c2c1C(=O)c1c(O)ccc(O)c1C2=O,"5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone"
DB08360,CCN1CCN(c2nc(Nc3ccccc3)n3ncc(C#N)c3n2)CC1,"2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE"
DB02170,O=c1c2c(O)cccc2oc2c([N+](=O)[O-])ccc(O)c12,"1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One"
DB08473,OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O,Dichlororibofuranosylbenzimidazole
DB08077,CC(C)(Oc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)O,"2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID"
DB02126,O=C(O)/C=C/c1ccc(C(=O)O)cc1,4-Carboxycinnamic Acid
DB07428,COc1ccc(C)c(OCc2ccncc2)c1,4-[(5-methoxy-2-methylphenoxy)methyl]pyridine
DB08262,O=C(O)c1ccc2cc(C(=O)O)ccc2c1,"2,6-dicarboxynaphthalene"
DB08486,Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1,Efaproxiral
DB06154,O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],Pentaerythritol tetranitrate
DB09147,O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3],Ferric pyrophosphate
DB08632,O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1,Trimesic acid
DB07427,COc1ccc(C)cc1OCc1ccccn1,2-[(2-methoxy-5-methylphenoxy)methyl]pyridine
DB07645,O=C(O)CCCCCCCCC(=O)O,Sebacic acid
DB14975,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,Voxelotor
DB03693,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide
DB03083,COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1,IC261
DB07964,CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1,"(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE"
DB07189,O=C(O)[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O,"(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid"
DB07233,CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1,N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
DB07145,Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1,(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE
DB07121,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCN)cc2)[C@H]1C(=O)NO,"4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE"
DB07147,COC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO,"methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate"
DB06943,CC#CCOc1ccc(S(=O)(=O)N2CC[C@H](S)C2)cc1,(3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol
DB07079,CC#CCOc1ccc(S(=O)(=O)CCCS)cc1,3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
DB08703,CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)C=NC2=O,"12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one"
DB01569,C[C@]12C=C(C=O)C(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(C)O,Formebolone
DB04121,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)c2[nH]1,Guanosine-3'-monophosphate-5'-diphosphate
DB07348,C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1,Brefeldin A
DB04612,CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C,"N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE"
DB02628,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C,"1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide"
DB04249,CC=c1c(C)c2[n-]/c1=C\c1[n-]c(c(CCC(=O)O)c1C)/C=c1\[n-]/c(c(C)c1CCC(=O)O)=C\c1[n-]c(/c(=C/C)c1C)=C\2.[Zn+4],Zinc Substituted Heme C
DB03934,C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C.[Zn+2],Zinc protoporphyrin
DB07795,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,Fisetin
DB07379,CC(C)[C@@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1,(2S)-2-({6-[(3-Amino-5-chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanol
DB07364,CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12,"6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE"
DB07766,O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC[C@@H](O)CO,"(2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-{O-[(3R)-3,4-dihydroxybutyl]oxime}"
DB06258,OC(CO/N=C(\Cl)c1cccnc1)CN1CCCCC1,Bimoclomol
DB14059,NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1,SC-236
DB04478,CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1,"Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine"
DB02872,CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1,"Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone"
DB04144,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNCC2)c(OC(C)C)c1,"Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone"
DB01113,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,Papaverine
DB06413,NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1,Armodafinil
DB01463,CCNC1C2CCC(C2)C1c1ccccc1,Fencamfamin
DB04947,COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I,Altropane
DB03701,Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1,Vanoxerine
DB01161,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,Chloroprocaine
DB04583,NC(=O)c1cc(C(=O)O)cc(-c2ccc(-c3ccccc3)cc2)c1,"5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid"
DB08006,Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n2ncnc2n1,"N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine"
DB03523,Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O,Brequinar
DB06481,C#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,Manitimus
DB01117,O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,Atovaquone
DB08008,Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ncnc2n1,"5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine"
DB07978,O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)C=CC1,"2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID"
DB07975,O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)CCC1,"2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID"
DB04281,O=C1C(=C2CCC(c3ccc(Cl)cc3)CC2)C(O)=C(O)c2ccccc21,"2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone"
DB07976,COc1cccc(-c2ccc(NC(=O)c3ccsc3C(=O)O)c(F)c2)c1,3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID
DB08172,COc1ccccc1-c1ccc(NC(=O)/C(C#N)=C(/C)O)c(Cl)c1,(2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide
DB07561,CCOc1cccc(-c2ccc(NC(=O)/C(C#N)=C(/C)O)cc2)c1,(2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide
DB03480,Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O,Brequinar Analog
DB08169,N#C/C(C(=O)Nc1ccc(-c2ccccc2)cc1)=C(/O)C1CC1,(2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
DB07443,C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1,(2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide
DB08880,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,Teriflunomide
DB07646,CCCCCCCCCCC[N+](C)(C)[O-],"UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE"
DB08249,CCCCCCCCOCCOCCOCCOCCOCCO,"3,6,9,12,15-PENTAOXATRICOSAN-1-OL"
DB07559,C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)c(Cl)c1,"(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide"
DB07977,O=C(Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F)c1ccsc1C(=O)O,"3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID"
DB08130,NCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,"N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine"
DB07046,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,"2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide"
DB03115,O=C(NOC[C@@H](O)CO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F,"5-Bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide"
DB05239,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,Cobimetinib
DB07101,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,Mirdametinib
DB06892,O=C(NOCCO)C1=CC=C(F)[C@@H](F)/C1=N\c1ccc(I)cc1F,"(5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide"
DB14904,O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F,Pimasertib
DB08208,C#Cc1ccc(Nc2c(C(=O)NOCCO)ccc(F)c2F)c(F)c1,"2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE"
DB08221,Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE
DB03032,CCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,S-octylglutathione
DB03706,N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CO)COc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O,1-Hydroxy-2-S-glutathionyl-3-para-nitrophenoxy-propane
DB04801,CCCCCC/C=C\CCCCCCCCCC(=O)O,cis-Vaccenic acid
DB05416,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O,Cardarine
DB05188,C[C@@H]1CN(c2ccc(OC(F)(F)F)cc2)C[C@H](C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2.Cc1ccc(S(=O)(=O)O)cc1,KD3010
DB07691,O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,"2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid"
DB08078,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid
DB07070,CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O,(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
DB05476,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1.Cl,WX-UK1
DB06928,O=C(O)CC[C@H](C[P@@](=O)(O)Cc1ccc(I)cc1)C(=O)O,(2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID
DB07754,O=C(O)CC[C@H](NC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)O)C(=O)O,DCFBC
DB14805,O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)O,Piflufolastat F 18
DB08835,CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O,Spaglumic acid
DB03130,N[C@@H](CCC(=O)N[C@@H](CSC(O)OCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O,S-P-Nitrobenzyloxycarbonylglutathione
DB08179,COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O,"methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate"
DB03330,N[C@@H](CCC(=O)N[C@@H](CS[C@@H](O)N(O)c1ccc(I)cc1)C(=O)NCC(=O)O)C(=O)O,S-(N-hydroxy-N-iodophenylcarbamoyl)glutathione
DB07248,COc1cc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc(OC)c1OC,"7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE"
DB07460,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
DB01931,O=C(O)c1cc(O)c2c(Cl)cc(Cl)cc2n1,"5,7-Dichlorokynurenic acid"
DB09409,CC(=O)[O-].CC(=O)[O-].O.O.O.O.[Mg+2],Magnesium acetate tetrahydrate
DB06741,O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1,Gavestinel
DB00874,COc1ccccc1OCC(O)CO,Guaifenesin
DB05824,CSc1cccc(N(C)/C(N)=N/c2cc(SC)ccc2Cl)c1,CNS-5161
DB04376,CC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C,13-Acetylphorbol
DB01089,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,Deserpidine
DB12161,[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,Deutetrabenazine
DB02779,CCCCCCCCCCCC[N+](C)(C)C,Dodecyltrimethylammonium
DB11703,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,Acalabrutinib
DB16657,NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O,Vecabrutinib
DB09053,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,Ibrutinib
DB11764,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,Spebrutinib
DB15347,CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,Branebrutinib
DB15227,CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,Tirabrutinib
DB14785,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,Fenebrutinib
DB15170,C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,Evobrutinib
DB02854,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,Aetiocholanolone
DB02660,COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCC1,Filaminast
DB01647,CCCOc1cc([C@]2(C)CNC(=O)O2)ccc1OC,Daxalipram
DB03807,CCOC(=O)c1c(C)nn(-c2ccccc2Cl)c1C,"1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester"
DB03849,COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1,Cilomilast
DB01959,CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C,"3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester"
DB04149,COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1,(R)-Rolipram
DB03606,COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1,(S)-Rolipram
DB06909,CCn1ncc2c(NC3CCOCC3)c(C(=O)NCc3ccccc3)cnc21,"1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide"
DB12756,CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,TAK-901
DB13044,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,Gossypol
DB07108,O=C(O)c1ccc(-c2ccc(F)cc2)cc1,"4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID"
DB03193,CCCCCCCCCCCCCCCCCC(=O)O,Stearic acid
DB09064,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,Ciprofibrate
DB12961,CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O,Leukotriene B4
DB00636,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,Clofibrate
DB07215,Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1,GW-590735
DB02676,OCC(CO)(CO)NCCCNC(CO)(CO)CO,"2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol"
DB03183,CCOC(=O)c1c(C)nn(-c2ccc(N)cc2)c1C,"1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester"
DB04469,CCOC(=O)c1c(C)nn(-c2ccc(OC)cc2)c1C,"1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester"
DB02918,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,Zardaverine
DB05298,CCOc1ccc(-c2nc(-c3cccc(C(=O)O)n3)cs2)cc1OCC,Tetomilast
DB07051,CCOC(=O)c1c(C)[nH+]n(-c2ccccc2)c1C,"3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER"
DB03227,NC(=O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c1,Nicotinamide Mononucleotide
DB03732,O=P(O)(O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)O[C@H]1n1cnc2c1ncn1ccnc21,Etheno-Nadp
DB01211,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,Clarithromycin
DB00537,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,Ciprofloxacin
DB01035,CCN(CC)CCNC(=O)c1ccc(N)cc1,Procainamide
DB01195,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,Flecainide
DB11642,Clc1ccc(CCCOCCCN2CCCCC2)cc1,Pitolisant
DB06457,Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1,Tecastemizole
DB01218,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,Halofantrine
DB08325,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21,2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol
DB00949,NC(=O)OCC(COC(N)=O)c1ccccc1,Felbamate
DB02338,NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,NADPH
DB16226,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O,Maralixibat
DB16261,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1,Odevixibat
DB13914,CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O,Volixibat
DB02852,C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,Domoic Acid
DB05119,COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1,Rilapladib
DB02281,Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[nH]nc12,Formycin
DB02158,CSC[C@H]1N[C@@H](c2c[nH]c3c2N=CNC3N)[C@H](O)[C@@H]1O,"(2S,3S,4R,5S)-2-(4-Amino-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(methylsulfanyl)methyl]-3,4-pyrrolidinediol"
DB02282,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,5'-S-methyl-5'-thioadenosine
DB02933,CSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O,5'-Deoxy-5'-(Methylthio)-Tubercidin
DB00914,N=C(N)NC(=N)NCCc1ccccc1,Phenformin
DB03632,CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O,Argifin
DB04350,CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)N2C(=O)[C@H](C[C@H]2O)NC(=O)[C@H]2CCCN2C1=O,Argadin
DB03539,C=NC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1,2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose
DB04404,CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1,Allosamizoline
DB03109,CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,2-acetylamino-2-deoxy-b-D-allopyranose
DB04256,C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1,(S)-alpha-methyl-4-carboxyphenylglycine
DB04752,CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCO,Phosphatidyl ethanol
DB04683,CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)CO[P@@](=O)(O)OC[C@H](O)CO,"(2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE"
DB01861,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Uridine diphosphate glucose
DB01970,CCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO,"Hg9a-9, Nonanoyl-N-Hydroxyethylglucamide"
DB01640,C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1,"6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one"
DB04845,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1,Ixabepilone
DB06867,CCOCCOCCOCCOCCOCCOCC,"3,6,9,12,15,18-HEXAOXAICOSANE"
DB12565,CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12,Abexinostat
DB12847,O=C(CCCCCCC(=O)Nc1cccnc1)NO,Pyroxamide
DB11841,Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,Entinostat
DB06603,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,Panobinostat
DB05015,O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,Belinostat
DB12645,CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,Givinostat
DB01262,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,Decitabine
DB07168,CNc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1,[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
DB08699,Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1,"1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine"
DB07853,N#CCC1C=CC(=Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)C=C1,"2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]iminocyclohexa-2,5-dien-1-yl]acetonitrile"
DB02925,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,Piretanide
DB07608,NCC[C@H](C(=O)Nc1ccc2[nH]nc(NC(=O)c3ccccc3)c2c1)c1cccc(Cl)c1,N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide
DB05905,CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1,TD-2749
DB12702,CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21,Velusetrag
DB05542,COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)C[C@@H]1OC,Naronapride
DB04873,CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1,Piboserod
DB06480,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,Prucalopride
DB08602,CSc1nc2ccccc2c(=O)n1-c1c(F)cccc1F,"3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one"
DB08341,CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1,"4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide"
DB03041,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,UDP-alpha-D-glucuronic acid
DB04880,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,Enoximone
DB00235,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,Milrinone
DB00261,O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,Anagrelide
DB00922,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,Levosimendan
DB01166,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,Cilostazol
DB01091,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,Butenafine
DB00735,CN(CC=Cc1ccccc1)Cc1cccc2ccccc12,Naftifine
DB00857,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,Terbinafine
DB12651,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,Bardoxolone
DB07177,CCCCCC(=O)/C=C/C1C(O)CC(=O)C1CC=CCCCC(=O)O,"(5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC ACID"
DB01889,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12,"16,17-Androstene-3-Ol"
DB07930,CCCCCCCCC[C@@H](O)CC(=O)O,(3R)-3-HYDROXYDODECANOIC ACID
DB07403,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1,"4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE"
DB08609,CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(C)c1,"(2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide"
DB08610,CC(C)c1ccc(COc2ccc(CC(=O)NCCN)cc2Cl)cc1,N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE
DB08608,C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@H](C)CN1C(=O)c1ccc(C#N)cc1,"4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE"
DB07970,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1,5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
DB06849,NCc1ccc2c(c1)C1(CCN(C(=O)/C=C/c3ccccc3)CC1)CO2,"1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine"
DB06848,CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c2ccccc12,"1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine"
DB06248,CCOC(=O)NC(=N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(O)cc4)cc3)c2)cc1,Amelubant
DB07236,Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1,3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL
DB08220,C[C@]12CC[C@H]3[C@@H](CC=C4C=C(C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)c1ccc(O)cc1,"(8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid"
DB06832,C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12,Prinaberel
DB07150,O/N=C/c1ccc(-c2ccc(O)cc2)c2ccccc12,4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME
DB07198,N#Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12,5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE
DB07230,O=C1C(c2ccc(O)cc2)=C(Br)c2ccc(O)cc21,3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE
DB07119,Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1,1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL
DB07009,Oc1ccc2nc(-c3cccc4c(O)cccc34)oc2c1,"2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL"
DB06875,N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12,ERB-196
DB01251,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,Gliquidone
DB12887,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,Tazemetostat
DB14581,COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12,CPI-1205
DB04915,Oc1ccc(C2=Cc3ccc(O)cc3OC2)cc1,Idronoxil
DB08522,Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1,4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE
DB07138,O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,Neflamapimod
DB08424,Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1,"[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE"
DB01948,O=C1CCc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl,"1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One"
DB08095,COc1ccc(N(C(=O)Nc2ccccc2Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1,"3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA"
DB01953,c1ccc2c(CCc3ccncc3)c[nH]c2c1,Inhibitor of P38 Kinase
DB03980,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1,4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole
DB07607,C[S@@](=O)c1ccc(-c2nc(-c3ccncc3)c(-c3cccc(I)c3)[nH]2)cc1,4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE
DB08242,CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1,"N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide"
DB08064,CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)[nH]n1,N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA
DB07835,Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,"N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide"
DB08352,CC(C)Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1,"6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine"
DB07943,O=C(CO)N1CCC(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,SD-0006
DB08395,CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2O)n1,2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE
DB08423,Nc1c(C(=O)c2cccc(OC3CCNCC3)c2)cnn1-c1ccc(F)cc1,[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE
DB04797,CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12,Triazolopyridine
DB08730,O=C(Nc1ccc2ccn(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1,3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE
DB02873,O=C1NCc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl,"1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One"
DB07833,Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)o1,"N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide"
DB07834,Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1,"N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide"
DB07942,Fc1ccc(-c2c[nH]nc2-c2ccnc(F)c2)cc1,2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
DB08093,Nc1ncccc1OCc1cccc2ccccc12,3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE
DB08068,O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)C1=C[C@H](F)C[C@@H](N2CCOCC2)C1,N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO-
DB02277,Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1,1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea
DB08096,CCn1c(Nc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21,"8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM"
DB06991,CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1,"N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide"
DB07941,CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,PH-797804
DB07459,O=C(NCc1ccccn1)c1ccc(Oc2ccccc2)cc1,4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE
DB02984,COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC,"4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline"
DB06940,CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C,"N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide"
DB08349,Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F,"N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide"
DB07832,Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12,"4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde"
DB03044,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,Doramapimod
DB02195,On1c(-c2ccncc2)c(-c2ccc(F)cc2)c2ncccc21,"3-(4-Fluorophenyl)-1-Hydroxy-2-(Pyridin-4-Yl)-1h-Pyrrolo[3,2-B]Pyridine"
DB01761,C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1,4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine
DB01807,CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1,"N-[(3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-N'-(4-chlorophenyl)urea"
DB08097,CC(C)n1c(Nc2ccccc2F)nc2cnc(Oc3c(F)cccc3F)nc21,"2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE"
DB04632,O=S(=O)(Nc1cccc(Oc2ccc(F)cc2)c1)N1CCC(NCc2ccccc2O)CC1,4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE
DB08091,O=C(Nc1ccc2[nH]cc(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1,3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE
DB08092,O=C(Nc1ccc2[nH]ccc2c1)c1cc(F)cc(N2CCOCC2)c1,3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide
DB07307,Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1,N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
DB08351,Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide
DB01988,c1ccc(C[C@H]2CN(c3cc(-c4ccncc4)c(-c4ccc5ccccc5c4)nn3)CCN2)cc1,6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine
DB07829,Fc1ccc(-c2n[nH]cc2-c2ccncc2)cc1,4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE
DB07811,Cc1nnc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)c(C)c2)o1,"N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide"
DB06518,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21,R-1487
DB16098,C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F,Atogepant
DB15688,Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12,Zavegepant
DB15328,C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F,Ubrogepant
DB12457,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,Rimegepant
DB08675,CCCCCC/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1N=N2,"(5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-1-Octen-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}-5-heptenoic acid"
DB08356,COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,"4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol"
DB12255,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,Vadadustat
DB06082,Cl.Cl.N[C@@H](Cc1ccc([N+]([O-])(CCCl)CCCl)cc1)C(=O)O,PX-478
DB08687,O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O,FG-2216
DB03008,OC[C@]1(F)OC(F)[C@@H](O)[C@@H](O)[C@@H]1O,5-fluoro-beta-L-gulosyl fluoride
DB08321,CCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,"(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol"
DB02742,O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O,Kifunensine
DB02492,[O-]S([O-])([O-])OC(CO)[C@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO,Ghavamiol
DB06984,CS[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]1NCc1ccccc1,"(1R,2R,3R,4S,5R)-4-(Benzylamino)-5-(methylthio)cyclopentane-1,2,3-triol"
DB07069,O=C(O)CNC(=O)c1cccc(O)c1,m-Hydroxyhippuric acid
DB09039,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2,Eliglustat
DB00419,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,Miglustat
DB04636,CC(C)(C)OC(=O)[C@@H](N)CCC(N)=O,Glutamine t-butyl ester
DB04521,CCCCC[C@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,4-S-Glutathionyl-5-pentyl-tetrahydro-furan-2-ol
DB07950,O=C(O)Cc1c[nH]c2ccccc12,Indoleacetic acid
DB03889,N[C@@H](CCC(=O)N[C@@H](CS[C@H](O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O,S-(N-hydroxy-N-bromophenylcarbamoyl)glutathione
DB12741,Cc1ncc([N+](=O)[O-])n1CCNS(N)(=O)=O,DTP-348
DB07437,O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1,5-Benzylacyclouridine
DB01007,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,Tioconazole
DB07705,Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,(S)-econazole
DB01167,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,Itraconazole
DB04334,N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(=O)O,6-hydroxydopa quinone
DB04106,CCOP(=O)(OCC)[C@@H](C)NC(=O)N(CCCl)N=O,Fotemustine
DB04851,COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC,Biricodar
DB01032,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,Probenecid
DB05532,COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12,BMS-488043
DB05541,CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1,Brivaracetam
DB00168,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,Aspartame
DB05676,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,Apremilast
DB03380,NC(=O)[C@@H](N)Cc1ccc(O)cc1,L-tyrosinamide
DB08454,Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1,N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE
DB08342,CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(=O)O,S-palmitoyl-L-cysteine
DB15493,O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)ccc2ccccc12,Cambinol
DB07115,CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1,"N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide"
DB11962,O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1,GSK-1059615
DB14083,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,Bisphenol A diglycidyl ether
DB09120,COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O,Zucapsaicin
DB06774,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,Capsaicin
DB06515,C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2,Resiniferatoxin
DB11324,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,Nonivamide
DB03575,c1ccc(C2(N3CCCCC3)CCCCC2)cc1,Phencyclidine
DB02772,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,Sucrose
DB08004,CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1,"(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol"
DB07698,Nc1cccc(-c2cnn3ccc(Nc4cccc(Cl)c4)nc23)c1,"3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine"
DB06937,Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1,"4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL"
DB07032,Oc1ccc(-c2cc3cc(O)ccc3o2)cc1,2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL
DB03882,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,"5-Alpha-Androstane-3-Beta,17beta-Diol"
DB07702,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O,17alpha-Estriol
DB03860,CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12,ICI-164384
DB04020,Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1,"4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol"
DB07036,COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CC(F)(F)C[C@@H]21,"(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol"
DB07757,CCCC[C@@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2,"(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one"
DB08186,CC(=O)/C=C/c1cn(C)c2ccccc12,(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
DB08291,NCCCNc1ccccc1[N+](=O)[O-],N-(3-AMINOPROPYL)-2-NITROBENZENAMINE
DB12128,C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1,Ulimorelin
DB13074,CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O,Macimorelin
DB03245,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](=O)[O-],S-4-Nitrobutyryl-CoA
DB16733,Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)n1,Rimtuzalcap
DB02337,N[C@@H](CCSCCCCC(=O)O)C(=O)O,S-(D-Carboxybutyl)-L-Homocysteine
DB05786,CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1,Irofulven
DB07642,Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1,"5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine"
DB07643,Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1,"5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine"
DB03593,C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,7-methyl-5'-guanylic acid
DB07644,C[C@H](Oc1cccc2nc(N)nc(N)c12)c1cccc(Cl)c1,"5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine"
DB03958,Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21,7-methyl-guanosine-5'-triphosphate-5'-guanosine
DB13978,NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,Selisistat
DB07340,c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1,Reversine
DB04703,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,Hesperidin
DB11682,O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O,Daprodustat
DB04847,Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,Roxadustat
DB08009,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C,SU-11652
DB16343,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,Tropifexor
DB02545,COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1,Fexaramine
DB16255,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2,Nidufexor
DB05990,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,Obeticholic acid
DB01255,C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN,Lisdexamfetamine
DB11560,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12,Lesinurad
DB00198,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,Oseltamivir
DB05939,C1Cc2[nH]nc(-c3nn[nH]n3)c2C1,MK-0354
DB09119,CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21,Eslicarbazepine acetate
DB14575,NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21,Eslicarbazepine
DB06174,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,Noscapine
DB15463,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F,Belzutifan
DB08828,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,Vismodegib
DB11978,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1,Glasdegib
DB06786,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,Halcinonide
DB09143,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,Sonidegib
DB00946,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,Phenprocoumon
DB01418,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,Acenocoumarol
DB00498,O=C1c2ccccc2C(=O)C1c1ccccc1,Phenindione
DB04352,O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O,beta-D-Ribose-5-phosphate
DB07350,Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C(=O)NO,(2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide
DB07586,Cc1ccc(C(=O)Nc2cc(C(=O)N(C)C)cc(-c3ccc(C(=O)NO)cc3)c2)cc1,"5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE"
DB02565,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
DB02917,CN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1ccc(-c2ccccn2)s1,N-Hydroxy-4-(Methyl{[5-(2-Pyridinyl)-2-Thienyl]Sulfonyl}Amino)Benzamide
DB01611,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,Hydroxychloroquine
DB02097,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,Cytidine
DB02431,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,Cytidine-5'-Triphosphate
DB04005,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Uridine 5'-triphosphate
DB07112,O=C(O)CNC(=O)c1ncc2c(I)cccc2c1O,N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE
DB04156,N[C@@H](CC(=O)O[Be-2](F)(F)F)C(=O)O,Aspartate beryllium trifluoride
DB05553,CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21,Regrelor
DB00208,Clc1ccccc1CN1CCc2sccc2C1,Ticlopidine
DB08816,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,Ticagrelor
DB06441,CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O,Cangrelor
DB15163,CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1,Selatogrel
DB06209,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,Prasugrel
DB16349,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1,Vicagrel
DB06350,CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F,Elinogrel
DB00758,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,Clopidogrel
DB00152,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,Thiamine
DB04768,Cc1ncc(C[n+]2cccc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1,Pyrithiamine Pyrophosphate
DB00309,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,Vindesine
DB04099,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(=O)O)c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,Deamido-Nad+
DB04310,CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C,2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide
DB04368,CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C,Bb-3497
DB08784,O=C(O)c1cccnc1Nc1ccc(Cl)cc1,2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID
DB02217,Cc1cn([C@@H]2C[C@@H]3O[C@@](c4ccccc4)(P(=O)(O)O)OC[C@@H]3O2)c(=O)[nH]c1=O,Dpb-T
DB04672,Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,"Cyclic 3',5'-thymidine monophosphate"
DB06750,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,Ginsenoside Rg1
DB16324,CCCC[C@@](C)(CO)Nc1nc(N)nc2cc(F)cnc12,Selgantolimod
DB00724,CC(C)Cn1cnc2c(N)nc3ccccc3c21,Imiquimod
DB16580,Cc1c(-c2[nH]c3ccc(C4CCN(CC(N)=O)CC4)cc3c2C(C)C)cn2ncnc2c1C,Afimetoran
DB06530,CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,Resiquimod
DB12764,O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2,Opaganib
DB08855,CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O,Leukotriene C4
DB11858,CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O,Leukotriene D4
DB04188,C=C=CCNCCCCNCC=C=C,MDL72527
DB08263,O=C(O)C(=O)N[C@H](Cc1ccccc1)C(=O)O,N-(carboxycarbonyl)-D-phenylalanine
DB08590,CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO,1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE
DB03478,CC(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)O[C@@H]1O,2'-O-Acetyl Adenosine-5-Diphosphoribose
DB04860,Nc1nc(=O)c2sc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,Isatoribine
DB06329,CC(=O)O[C@@H]1C[C@@H](CO)O[C@H]1n1c(=O)sc2cnc(N)nc21,RG-7795
DB05171,COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,E-2012
DB03585,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,Oxyphenbutazone
DB02636,COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,"9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid"
DB07958,CCCc1cc(CC(=O)O)c2[nH]c(CC(N)=O)cc2c1,(2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID
DB02758,O=C(O)CCc1c[nH]c2ccccc12,Indolepropionic acid
DB07500,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C,(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
DB08447,CN(C)Cc1c[nH]c2c(CCCO)cccc12,3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL
DB12098,NC[C@@H](CC(=O)O)c1ccc(Cl)cc1,L-Baclofen
DB07435,O[C@@H]1[C@H](O)Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O,"1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE"
DB08237,O=c1[nH]c(NCc2cccc3ccccc23)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,2'-deoxy-N-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate)
DB07652,Cc1cc([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(F)cc1F,"1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE"
DB01810,C[C@@H](/C=C/C(=O)C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1,"[1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester"
DB08775,C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)CF,Benzoyl-tyrosine-alanine-fluoro-methyl ketone
DB03536,C[C@H](NC(=O)[C@H](CCCNC(N)N)NC(=O)OCc1ccccc1)C(=O)CF,Benzyl N-[(2S)-5-(diaminomethylamino)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
DB03691,CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](O)CC(=O)O,WRR-112
DB02243,CCC[C@@H](C=CS(=O)(=O)c1ccccc1)N=C(O)[C@H](Cc1ccccc1)N=C(O)N1CCC(N2CCOCC2)CC1,4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Phenylethyl]-Amide
DB03573,CC(C)CCNC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](O)CC(=O)O,WRR-99
DB07913,CC(=O)[C@@H](N)CCc1ccccc1,HOMOPHENYLALANINYLMETHANE
DB01871,O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CO)OCc1ccccc1,[1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester
DB07060,O=C(O)[C@@H](O)Cc1c[nH]c2ccccc12,3-(INDOL-3-YL) LACTATE
DB03064,CCCCCCCCCCC1=C(O)C(=O)NC1=O,"3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline"
DB06979,CCCCCCCCCCCCSc1[nH]nnc1C(=O)O,"5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid"
DB02164,Cc1cc2c(cc1C)[n+](S(=O)(=O)[O-])c1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,N-sulfo-flavin mononucleotide
DB04374,CCCCCC(CCCCC)Sc1[nH]nnc1C(=O)O,"4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole"
DB03832,CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,"3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium"
DB02306,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,Palmitoyl-Linoleoyl Phosphatidylcholine
DB04372,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,L-Dilinoleoyllecithin
DB02422,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside
DB09083,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,Ivabradine
DB01082,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,Streptomycin
DB00207,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,Azithromycin
DB07449,C/C(N)=N\CCC[C@H](NC(=O)c1ccccc1)C(N)=O,N-[(1S)-1-(aminocarbonyl)-4-(ethanimidoylamino)butyl]benzamide
DB06837,O=C(C[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO,"(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide"
DB06945,O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCOCC1,N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide
DB08614,CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O,"3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE"
DB07956,CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O,[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
DB08641,CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,"(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID"
DB08007,O=C(NCc1ccccc1)NC[C@@H](O)C(=O)O,(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID
DB07433,C[C@@H](NC=O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C,(TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE
DB03202,CC(C)[C@H](NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F,"2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide"
DB06951,CC[C@@H](C(=O)O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O,(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid
DB03890,CC(C)[C@H](C=O)[C@H]1[C@H](NS(C)(=O)=O)CCN1C(=O)/C=C/CN1CCCCC1,N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide
DB03757,C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(N)=O,N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl-L-alaninamide
DB07955,Nc1ccc(CC(=O)OCCBr)c(C=O)c1,(2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE
DB08640,CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)C(=O)O,"(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID"
DB07957,COC(=O)[C@H](OC(C)=O)c1ccc(N)cc1C(=O)O,METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE
DB03702,CC(C)[C@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C,"N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide"
DB00740,Nc1nc2ccc(OC(F)(F)F)cc2s1,Riluzole
DB08386,c1ccc2nc(COc3ccc(-c4n[nH]cc4-c4ccncc4)cc3)ccc2c1,2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
DB08391,COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC,PQ-10
DB08383,COc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1,"4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole"
DB08384,c1ccc2nc(COc3ccc(-c4n[nH]cc4Cc4ccncc4)cc3)ccc2c1,2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline
DB08389,COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2cc1OC,"6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE"
DB08387,Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,Mardepodect
DB00587,CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O,Cinalukast
DB00549,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,Zafirlukast
DB04700,N[C@@H](CCC(=O)N[C@@H](C[S@@](=O)O)C(=O)NCC(=O)O)C(=O)O,GLUTATHIONE SULFINATE
DB00558,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N,Zanamivir
DB03991,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O,"2-deoxy-2,3-dehydro-N-acetylneuraminic acid"
DB07960,CC(=O)N[C@H]1[C@H](OCC(C)C)OC(C(=O)O)=C[C@@H]1O,"5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-2-CARBOXYLIC ACID"
DB12789,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,Dinoprost
DB13036,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2,Ramatroban
DB04828,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,Zomepirac
DB08058,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCNCC1,"4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one"
DB05289,C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1,Tarenflurbil
DB01989,COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NP(=O)(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1,Methyl N-{[(1R)-1-({1-[(benzyloxy)carbonyl]-L-prolyl-6-ammonio-L-norleucyl}amino)-2-phenylethyl](hydroxy)phosphoryl}-L-alanyl-L-prolinate
DB07488,COc1ccc(/N=c2/[nH]c(N)c(C(=O)c3ccc(OC)cc3)s2)cc1,"{4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone"
DB07489,Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c1ccc(F)cc1,"4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium"
DB02205,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3,(+)-Rutamarin alcohol
DB03331,COc1cc(OC)cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1,"N-naphthalen-1-ylmethyl-2'-[3,5-dimethoxybenzamido]-2'-deoxy-adenosine"
DB04477,COc1cc(OC)cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N[C@@H]4CCCc5ccccc54)ncnc32)c1,"2'-Deoxy-2'-[(3,5-dimethoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]adenosine"
DB07558,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O,acetylleucyl-leucyl-norleucinal
DB02661,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H]2O[V](=O)(=O)O[C@@H]21,"Adenosine-5'-diphosphate-2',3'-vanadate"
DB03708,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,Adenosine 5'-phosphosulfate
DB03256,Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,(6R)-Folinic acid
DB16628,Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2,Fosdenopterin
DB01998,CCCCCCC[C@@H](O)C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol"
DB05961,COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1,PPL-100
DB12532,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,Oxetacaine
DB08562,O=C(O)CCCC(=O)Nc1ccc(/C=C/c2ccccc2)cc1,4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID
DB08396,O=C(O)CCCNC=C1N=C(c2ccccc2)OC1=O,"4-{[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid"
DB08635,CN(CCCCC(=O)O)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1,N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID
DB07909,O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)C[C@@H]2O)cc1,"(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL"
DB07716,OC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5OCC=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O,"(4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL"
DB07416,CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC,(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE
DB01851,CCCC[N+](CCCC)(CCCC)CCCC,Tetrabutylammonium Ion
DB08647,Cc1cc2c(cc1C(=O)CCC(=O)O)[C@@H](C(C)C)[C@H](C)C2(C)C,Trazeolide
DB07893,CCCC[C@H](NC(=O)CCC(=O)O)[P@@](=O)(O)Oc1ccccc1,PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE
DB07441,CN1c2ccccc2C(C#N)(C(=O)NCCC(=O)O)c2ccccc21,"3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID"
DB07882,C[C@]12CCC[N@+]([O-])(CC(=O)Nc3ccc(NC(=O)CCCC(=O)O)cc3)[C@@H]1CC[C@@]1(C)O[C@@H]21,"4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID"
DB07784,CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@](NC(=O)OCC(=O)O)(CC4)[C@@H]3C2=O)cc1,"[4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID"
DB04688,COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C,Methylecgonine
DB07375,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,Etiocholanedione
DB08289,O=C(O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1,N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE
DB08394,O=C(O)CNC(=O)CCC[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1,PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE
DB07816,N#Cc1ccc(N/C(=N\CC(=O)O)NC(c2ccccc2)c2ccccc2)cc1,N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID
DB08296,O=C(O)CCCC[P@@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1,5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID
DB07672,C[Si](C)(c1ccccc1)[C@H]1CC[N@@+](C)([O-])CC1,TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE
DB08377,C[C@@H](NC(=O)CCCP(=O)(O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O,N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine
DB08332,C[C@]12OO[C@](CCC(=O)O)(c3ccccc31)c1ccccc12,9-(2-carboxyethyl)-10-methylanthracene endoperoxide
DB07881,O=C(O)CCCC(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)OCC(=O)NCCc1ccccc1,N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE
DB08412,O=C(O)CCCCCNC(=O)CCC[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1,6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMINO}-HEXANOIC ACID
DB07764,O=C(O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21,Fluorescin
DB08294,O=C(O)Cc1ccc(O)c([N+](=O)[O-])c1,2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID
DB08409,O=C(O)CNC(=O)CCC[P@](=O)(O)OCc1ccc([N+](=O)[O-])cc1,4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE
DB07883,N[C@]1(C(=O)c2ccccc2)[C@@H]2CC[C@@H](C2)[C@H]1c1ccccc1,(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE
DB04639,N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O,Biphenylalanine
DB08411,C[C@H](NC(=O)CCC[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O,N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine
DB07371,Cc1c2ccccc2c(CCC(=O)O)c2ccccc12,3-(10-methyl-9-anthryl)propanoic acid
DB08410,O=C(O)CNC(=O)CCCC(=O)NCc1ccc([N+](=O)[O-])cc1,PARA-NITROBENZYL GLUTARYL GLYCINIC ACID
DB08323,CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O,3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE
DB07329,O=C(O)CCCCN(Cc1ccc([N+](=O)[O-])cc1)CP(=O)(O)O,1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID
DB08618,COC(=O)[C@H]1[C@@H](O[P@@](=O)(O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER
DB08547,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)O)C[C@]12C,PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE
DB08510,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
DB04676,CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)C(=O)O)cccc12,Dansyllysine
DB01048,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,Abacavir
DB05446,NC(CCC(=O)NC(CSCO)C(=O)NCC(=O)O)C(=O)O,LJP 1082
DB02285,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C,Protoporphyrin
DB08295,O=C([O-])CCCCCNC(=O)Cc1ccc(O)c([N+](=O)[O-])c1,4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION
DB08273,O=C([O-])CCCCCNC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1,4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION
DB02267,N/C(=N\CCC[C@H](N)C(=O)O)N[C@H](CC(=O)O)C(=O)O,Argininosuccinate
DB02570,O=C(O)[C@@H](S)Cc1ccc(I)cc1,PD150606
DB05407,CC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C,TBC-3711
DB00693,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,Fluorescein
DB07908,Cc1c(CCO)c(=O)oc2cc(O)ccc12,7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN
DB02929,COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2,K201 free base
DB03484,NCCOP(=O)(O)OC[C@@H](O)CO,sn-glycero-3-phosphoethanolamine
DB02497,N[C@@H](COP(=O)(O)OC[C@H](O)CO)C(=O)O,L-Alpha-Glycerophosphorylserine
DB02405,O=C(O)CCCCCCCCCCCBr,12-Bromododecanoic Acid
DB07765,COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1,"METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE"
DB07689,COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1,"METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE"
DB02532,Nc1ccc2nc(N)nc(N)c2c1,"2,4,6-Triaminoquinazoline"
DB11948,CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,Lapachone
DB07497,O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,"5-(hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-yl)pentanal"
DB08373,CS(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(S(C)(=O)=O)cc2Cl)cc1Cl,"4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL"
DB02426,C=C1[C@@H]2CC[C@@H]3[C@@]4(C)C[C@@H](O[C@H]5O[C@@H](COO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@@H]4CC[C@]3(C2)[C@H]1O,Carboxyatractyloside
DB01736,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-],[3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium
DB04178,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,Di-Stearoyl-3-Sn-Phosphatidylcholine
DB08378,O=C(O)CC[C@H](O)Nc1ccc(N2C(=O)CCC2=O)cc1,"4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID"
DB03203,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO,Sphingosine
DB01681,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,Benzene Hexacarboxylic Acid
DB04660,C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,Choline alfoscerate
DB01666,O=S(=O)(O)O[C@H]1[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O,D-Myo-Inositol-Hexasulphate
DB03323,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,Maltose
DB03277,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,alpha-maltotriose
DB02730,CS[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO,4-Methylthio-Alpha-D-Mannose
DB01129,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C,Rabeprazole
DB11739,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,Vonoprazan
DB06124,CCOC(OCC)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C,L-aminocarnityl-succinyl-leucyl-argininal-diethylacetal
DB09552,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,Thonzonium
DB05398,CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].CCCCCCCCCCCC[N+](C)(C)[O-],C31G
DB03434,O=S(=O)(O)CCCN1CCOCC1,3-(N-morpholino)propanesulfonic acid
DB00150,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,Tryptophan
DB01831,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O,Tryptophanyl-5'amp
DB04537,NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,Tryptophanamide
DB03187,NCSCC[C@H](CCCCC(=O)O)SSCCO,6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid
DB01003,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,Cromoglicic acid
DB04036,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSS,Coenzyme A persulfide
DB04474,O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12,8-anilinonaphthalene-1-sulfonic acid
DB05943,CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl,Resatorvid
DB04741,CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/C=C/C(C)C)n2)n1)OC,Myxothiazol
DB08931,COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,Riociguat
DB01020,O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O,Isosorbide mononitrate
DB09282,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,Molsidomine
DB02580,COCCOCCOCCOCCOCCOC,Pentaglyme
DB11157,O=C1c2c(O)cccc2Cc2cccc(O)c21,Anthralin
DB02835,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O,"Alpha-D-Glucose 1,6-Bisphosphate"
DB04397,O=P(O)(O)O[C@H]1O[C@@H](CO[V](=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O,Alpha-D-Glucose-1-Phosphate-6-Vanadate
DB08437,COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,Puromycin
DB04865,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4,Omacetaxine mepesuccinate
DB07374,COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1,Anisomycin
DB09069,COc1ccc(CN2CCNCC2)c(OC)c1OC,Trimetazidine
DB01731,CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,(S)-wiskostatin
DB03951,CC(=O)N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,N-acetyl-D-glucosamine-6-phosphate
DB02445,N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,2-Deoxy-2-Amino Glucitol-6-Phosphate
DB06152,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,Nylidrin
DB03408,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O,gamma-Glutamylcysteine
DB04789,CN1c2c([nH]c(N)nc2=O)NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,5-methyltetrahydrofolic acid
DB01756,O=C(O)[C@H](O)[C@@H](O)COP(=O)(O)O,4-phospho-L-threonic acid
DB02028,O=C(CO)COP(=O)(O)OC1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O,"(1R,2R,3S,4R,6S)-3,4,6-Trihydroxy-5-{[(S)-hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-1,2-cyclohexanediyl bis[dihydrogen (phosphate)]"
DB01860,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1O,Cordycepin Triphosphate
DB03896,O=P(O)(O)OP(=O)(O)OP(=O)(O)O,Triphosphoric acid
DB03983,Nc1nc2c(c(=O)[nH]1)N[C@H]1C3=C(S[Mo](=O)(=O)(S)S3)[C@H](COP(=O)(O)O)O[C@H]1N2,"{[2-Amino-4-oxo-6,7-di(sulfanyl-κS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(dioxo)sulfanylmolybdenum"
DB07447,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,5beta-dihydrotestosterone
DB02731,CC[Hg]Sc1ccccc1C(=O)O,Ethylmercurithiosalicylic acid
DB02681,O=[V]([O-])[O+]([V](=O)O[V](=O)(=O)O[V](=O)(=O)[O+]([V](=O)[O-])[V](=O)(=O)=O)[V](=O)(=O)=O,"2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-undecaoxopentavanadoxane-2,8-diium"
DB02759,CC(=O)N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,4-methyl-umbelliferyl-N-acetyl-chitobiose
DB06912,O=CCCCC=C(C=O)CCC=C(C=O)CCC=O,"UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE"
DB03967,CCCCCCCCCCCCOS(=O)(=O)O,Dodecyl sulfate
DB03189,C1CNCCNCCCNCCNC1.[Cu],Cu-Cyclam
DB04194,CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O,Triacetylchitotriose
DB04268,CC(=O)N[C@H]1[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,Methylumbelliferyl chitotriose
DB04602,CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](N)[C@H]1O,PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE
DB04805,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O,Virginiamycin S1
DB02745,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Uridine
DB06982,CC(C)(C)OC(=O)NCCCCCC[C@H](C(=O)O)c1c[nH]c2ccccc12,(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
DB01750,O=C(O)Cc1cccc2ccccc12,1-naphthaleneacetic acid
DB06980,CCCC[C@H](C(=O)O)c1c[nH]c2ccccc12,(2S)-2-(1H-indol-3-yl)hexanoic acid
DB06981,CCC[C@H](C(=O)O)c1c[nH]c2ccccc12,(2S)-2-(1H-indol-3-yl)pentanoic acid
DB03944,COc1ccc(C(=O)N2CCCc3cc(C4=NNC(=O)S[C@@H]4C)ccc32)cc1OC,"5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One"
DB03021,CO[C@H]1C/C=C/c2nc(co2)-c2nc(co2)-c2nc(co2)[C@@H](C)CC(=O)CCC[C@H](O)CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@@H](C)C(OC(C)=O)C(C)C=CN(C)CO)[C@@H]1C,Ulapualide A
DB03616,CO[C@H]([C@H](C)/C=C/N(C)CO)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O[C@H](N)O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C[C@H](OC)[C@H]1C)OC,Kabiramide C
DB08080,C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2,Latrunculin B
DB04775,CO[C@H]1CC2=CC(=O)O[C@H](C2)[C@H](C)[C@@H](OC)C[C@H](OC)/C=C/[C@H](C)[C@@H](OC)C[C@@H](OC)/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](CCC(=O)O)OC)OC(=O)/C=C/C=C(\C)C1,Reidispongiolide C
DB04774,CO[C@H]1CC2=CC(=O)O[C@H](C2)[C@H](C)[C@@H](OC)C[C@H](OC)/C=C/[C@H](C)[C@@H](OC)C[C@@H](OC)/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)OC(=O)/C=C/C=C(\C)C1,Reidispongiolide A
DB03903,CN(C)C1=CCC2=C(c3ccc(N4C(=O)C=CC4=O)cc3C(=O)O)c3ccc(N(C)C)cc3OC2=C1,Tmr
DB04783,CO[C@H]1CC2=CC(=O)O[C@@H]([C@H](C)[C@@H](OC)C[C@H](OC)/C=C/[C@H](C)[C@@H](O)C[C@@H](OC)/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)OC(=O)/C=C/C=C(/C)C1)[C@H]2O,Sphinxolide B
DB03850,CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](O)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/CC[C@H]1C)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)CO)OC,Jaspisamide A
DB02710,O=C(N[C@@H](CO)C(=O)O)c1cccc(O)c1O,"2,3,-Dihydroxybenzoylserine"
DB01926,C[C@H]1C[C@H](O)N[C@@H]2CCCCN(O[Fe@@]34Oc5ccccc5C5=N[C@H](CO5)C(=O)N[C@@H](CCCC[N@](O3)[C@H](/C=C/CCCCCCC(=O)O)O4)C(=O)O1)C2=O,Carboxymycobactin S
DB04043,O=C(O)CCCCCC/C=C\[C@@H]1O[Fe@@]23Oc4ccccc4[C@H]4N[C@@H](CO4)C(=O)N[C@H](CCCCN1O2)C(=O)OCCC(=O)N[C@@H]1CCCCN(O3)C1=O,Carboxymycobactin T
DB03690,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,"(Z,Z)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxo-9-Octadecenyl)Oxy]-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium-4-Oxide"
DB02144,CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,"1,2-diacyl-sn-glycero-3-phosphoinositol"
DB07740,CC(=CC(=O)O)/C=C(\C)C[C@H](C)CCCC[C@@H](O)[C@H](C=O)CO,"(7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid"
DB15456,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N,Vericiguat
DB09230,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,Azelnidipine
DB00343,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,Diltiazem
DB13746,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,Bioallethrin
DB09235,CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1,Efonidipine
DB00528,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,Lercanidipine
DB01763,N=C([S-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,7-thionicotinamide-adenine-dinucleotide phosphate
DB02942,O=P(O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O,"Inositol 1,3-Bisphosphate"
DB08960,C[N+](C)(C)CCCCCC[N+](C)(C)C,Hexamethonium
DB00416,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3.[I-].[I-],Metocurine iodide
DB01339,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1,Vecuronium
DB02931,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccccc12,CoA-s-acetyl tryptamine
DB08605,CCCS(=O)(=O)N1N=Cc2sc(C)cc2B1O,"6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL"
DB03612,CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,3-Hydroxybutyryl-Coenzyme A
DB07494,C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC1c3ccccc3CCc3ccccc31)C2,"(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE"
DB08620,N#C/N=C1\SCCN1Cc1ccc(Cl)nc1,Thiacloprid
DB11421,O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1,Imidacloprid
DB16640,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,Almonertinib
DB08111,Oc1ccc(Cc2nnc3ccc(-c4ccccc4)nn23)cc1,"4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol"
DB05792,CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1.Cl,Arylacenamide
DB06090,O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1,Bradanicline
DB01852,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,Kaempherol
DB07815,C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,Gibberellin A4
DB07814,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,Gibberellic acid
DB04200,COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O,Matairesinol
DB08545,CC(=O)Nc1ccc(CP(=O)([O-])O[C@@H](C)c2ccccc2)cc1,(1S)-1-Phenylethyl (4-acetamidobenzyl)phosphonate
DB08430,O=[N+]([O-])c1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE
DB02185,COc1ccc2c(c1)O[C@@H](O)C(=O)N2O,"2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One"
DB05389,O.O=O.[O-][Cl+][O-].[O-][Cl+][O-].[O-][Cl+][O-].[O-][Cl+][O-],Tetrachlorodecaoxide
DB03923,COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)cc(O)c1O,Feruloyl Coenzyme A
DB03179,COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)C2(O)[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@@H]3OP(=O)(O)O)C2(C)C)cc(OC)c1O,Sinapoyl coenzyme A
DB01958,CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1,"5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine"
DB04163,Nc1nc(N)c2c(Sc3ccccc3)cccc2n1,"5-Phenylsulfanyl-2,4-Quinazolinediamine"
DB02402,COc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1,"5-(4-Methoxyphenoxy)-2,4-Quinazolinediamine"
DB07862,CCC(CC)n1ccc2c3c(N)nc(N)nc3ccc21,"7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE"
DB02001,Nc1nc(N)c2c(Sc3ccc(N4CCOCC4)cc3)cccc2n1,"5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine"
DB04306,Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1,"5-[(4-Methylphenyl)Sulfanyl]-2,4-Quinazolinediamine"
DB08203,COCC(COC)n1ccc2c3c(N)nc(N)nc3ccc21,"7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE"
DB07344,CCOCCOCCOCCOCCOCCO,"3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL"
DB04418,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,Adenylosuccinic acid
DB03510,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(OP(=O)(O)O)ncnc32)[C@H](O)[C@@H]1O,6-O-Phosphoryl Inosine Monophosphate
DB05265,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2,Ecabet
DB02485,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)O)C[C@@H]1O,Cytidine-5'-Monophosphate-5-N-Acetylneuraminic Acid
DB03486,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Phosphomethylphosphonic acid guanosyl ester
DB11365,O=C(O)c1cc(O)c2c(c1)C(C1c3cc(C(=O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O,Sennosides
DB02082,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Phosphoaminophosphonic acid guanylate ester
DB12852,O=C(O)CC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1,MK-0752
DB03738,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N/C=C\S,Pantothenoylaminoethenethiol
DB08326,O=C1CSC(c2nc3ccc(O)cc3s2)=N1,"2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE"
DB04736,CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O)[C@@H](NC(C)=O)[C@@H]3OC[C@H]2O3)O[C@H](CO)[C@@H](O)[C@@H]1O,"2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE"
DB02596,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"alpha,beta-Methyleneadenosine 5'-triphosphate"
DB00400,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,Griseofulvin
DB04072,C[C@](O)(C(=O)O)[C@H](CC(=O)O)C(=O)O,Alpha-Methylisocitric Acid
DB03964,O=C([O-])/C=C(/C(=O)[O-])[C@@H](O)C(=O)[O-],4-Hydroxy-Aconitate Ion
DB11915,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2,Valbenazine
DB01116,O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1,Trimethaphan
DB14783,COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O,Diroximel fumarate
DB01206,O=NN(CCCl)C(=O)NC1CCCCC1,Lomustine
DB04516,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)CCO,2-Deoxy-Glucitol-6-Phosphate
DB01840,O=P(O)(O)/C=C/[C@@H](O)[C@@H](O)[C@H](O)CCO,2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate
DB05419,CN1CCc2cc([N+](=O)[O-])c(O)cc2[C@@H](c2cccc3c2OCC3)C1,ADX-10061
DB12339,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cnn[nH]4)cc3)c(F)c2)C(=O)O1,Radezolid
DB04207,N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O,L-Saccharopine
DB08733,CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1nccs1)C(=O)NO)C(C)(C)C,"(2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE"
DB02046,CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)P(=O)(O)O,N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid
DB02255,CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C,Ilomastat
DB02215,CC(C)C[C@H](NC(=O)c1ccco1)C(=O)O,Furoyl-Leucine
DB01675,C=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,Methacrylyl-Coenzyme A
DB08612,CCCCCCCCSCC(=O)C(F)(F)F,"1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE"
DB11328,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O,Tetradecyl hydrogen sulfate (ester)