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DrugBank_Sh_final.tsv
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DrugBank_Sh_final.tsv
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MS3_id target_id cmpd_id cmpd_name status smiles ro5_pass mddr-like
MS3_0000001.1 O75762 DB00825 Menthol approved CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O 1 0
MS3_0000007.1 P35241 DB03401 1D-myo-inositol 1,4,5-trisphosphate experimental O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O 0 0
MS3_0000009.1 P39019 DB11638 Artenimol approved
MS3_0000012.1 Q8IWU9 DB12095 Telotristat approved CC1=NN(C=C1)C1=CC(Cl)=CC=C1[C@@H](OC1=NC(N)=NC(=C1)C1=CC=C(C[C@H](N)C(O)=O)C=C1)C(F)(F)F 0 1
MS3_0000017.1 Q92945 DB02709 Resveratrol approved OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1 1 0
MS3_0000017.1 Q92945 DB11638 Artenimol approved
MS3_0000018.1 P07098 DB01083 Orlistat approved CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 0 0
MS3_0000018.1 P07098 DB02457 Undecyl-Phosphinic Acid Butyl Ester experimental [H][P@@](=O)(CCCCCCCCCCC)OCCCC 1 0
MS3_0000019.1 P62993 DB03276 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 experimental NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](\C=C\C[C@H](CNC1=O)CC1=CC=CC2=CC=CC=C12)C1=CC=C(C=C1)CP(O)(O)=O 0 1
MS3_0000021.1 Q07864 DB00242 Cladribine approved NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1 1 0
MS3_0000029.1 P00325 DB04105 N-Heptylformamide experimental CCCCCCCNC=O 1 0
MS3_0000029.1 P00325 DB09462 Glycerin approved OCC(O)CO 1 0
MS3_0000029.1 P00325 DB00157 NADH approved NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0 1
MS3_0000029.1 P00325 DB01213 Fomepizole approved CC1=CNN=C1 1 0
MS3_0000029.1 P00325 DB02481 N-Benzylformamide experimental O=CNCC1=CC=CC=C1 1 0
MS3_0000029.1 P00325 DB02721 4-Iodopyrazole experimental IC1=CNN=C1 1 0
MS3_0000029.1 P00325 DB03461 2'-Monophosphoadenosine 5'-Diphosphoribose experimental [H][C@]1(COP([O-])(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C(O)=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(OP(O)(O)=O)[C@]1([H])O 0 1
MS3_0000029.1 P00325 DB03703 Cyclohexanol experimental OC1CCCCC1 1 0
MS3_0000037.1 P48169 DB00237 Butabarbital approved CCC(C)C1(CC)C(=O)NC(=O)NC1=O 1 0
MS3_0000037.1 P48169 DB01353 Butethal approved CCCCC1(CC)C(=O)NC(=O)NC1=O 1 0
MS3_0000037.1 P48169 DB00241 Butalbital approved CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O 1 0
MS3_0000037.1 P48169 DB01354 Heptabarbital approved CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1 1 0
MS3_0000037.1 P48169 DB00273 Topiramate approved [H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2 1 0
MS3_0000037.1 P48169 DB00292 Etomidate approved CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1 1 0
MS3_0000037.1 P48169 DB00306 Talbutal approved CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O 1 0
MS3_0000037.1 P48169 DB00418 Secobarbital approved CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O 1 0
MS3_0000037.1 P48169 DB00312 Pentobarbital approved CCCC(C)C1(CC)C(=O)NC(=O)NC1=O 1 0
MS3_0000037.1 P48169 DB00463 Metharbital withdrawn CCC1(CC)C(=O)NC(=O)N(C)C1=O 1 0
MS3_0000037.1 P48169 DB00818 Propofol approved CC(C)C1=CC=CC(C(C)C)=C1O 1 0
MS3_0000037.1 P48169 DB00599 Thiopental approved CCCC(C)C1(CC)C(=O)NC(=S)NC1=O 1 0
MS3_0000037.1 P48169 DB00334 Olanzapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 1 0
MS3_0000037.1 P48169 DB00683 Midazolam approved CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12 1 0
MS3_0000037.1 P48169 DB01355 Hexobarbital approved CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1 1 0
MS3_0000037.1 P48169 DB01483 Barbital illicit CCC1(CC)C(=O)NC(=O)NC1=O 1 0
MS3_0000037.1 P48169 DB01496 Barbituric acid derivative experimental FC(F)(F)C1=CC=CC=C1C1=CC=C(CC2C(=O)NC(=S)NC2=O)O1 1 0
MS3_0000037.1 P48169 DB01205 Flumazenil approved CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1 1 0
MS3_0000037.1 P48169 DB01544 Flunitrazepam approved CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F 1 0
MS3_0000037.1 P48169 DB00753 Isoflurane approved FC(F)OC(Cl)C(F)(F)F 1 0
MS3_0000037.1 P48169 DB01558 Bromazepam approved BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1 1 0
MS3_0000037.1 P48169 DB01215 Estazolam approved ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1 1 0
MS3_0000037.1 P48169 DB01595 Nitrazepam approved [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1 1 0
MS3_0000037.1 P48169 DB01236 Sevoflurane approved FCOC(C(F)(F)F)C(F)(F)F 1 0
MS3_0000037.1 P48169 DB00801 Halazepam approved FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 1 0
MS3_0000037.1 P48169 DB01437 Glutethimide approved CCC1(CCC(=O)NC1=O)C1=CC=CC=C1 1 0
MS3_0000037.1 P48169 DB01588 Prazepam approved ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1 1 0
MS3_0000037.1 P48169 DB00690 Flurazepam approved CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F 1 1
MS3_0000037.1 P48169 DB01589 Quazepam approved FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2 0 0
MS3_0000037.1 P48169 DB00794 Primidone approved CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 1 0
MS3_0000037.1 P48169 DB01708 Prasterone approved [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C 1 0
MS3_0000037.1 P48169 DB00842 Oxazepam approved OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 1 0
MS3_0000037.1 P48169 DB01956 Taurine approved NCCS(O)(=O)=O 1 0
MS3_0000037.1 P48169 DB00849 Methylphenobarbital approved CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1 1 0
MS3_0000037.1 P48169 DB00897 Triazolam approved CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12 1 0
MS3_0000037.1 P48169 DB00898 Ethanol approved CCO 1 0
MS3_0000037.1 P48169 DB01351 Amobarbital approved CCC1(CCC(C)C)C(=O)NC(=O)NC1=O 1 0
MS3_0000037.1 P48169 DB00231 Temazepam approved CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1 1 0
MS3_0000037.1 P48169 DB01352 Aprobarbital approved CC(C)C1(CC=C)C(=O)NC(=O)NC1=O 1 0
MS3_0000037.1 P48169 DB00829 Diazepam approved CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 1 0
MS3_0000037.1 P48169 DB00349 Clobazam approved CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O 1 0
MS3_0000037.1 P48169 DB00371 Meprobamate approved CCCC(C)(COC(N)=O)COC(N)=O 1 0
MS3_0000037.1 P48169 DB01028 Methoxyflurane approved COC(F)(F)C(Cl)Cl 1 0
MS3_0000037.1 P48169 DB01049 Ergoloid mesylate approved
MS3_0000037.1 P48169 DB01068 Clonazepam approved [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1 1 0
MS3_0000037.1 P48169 DB06579 Adipiplon investigational CCCC1=C(CN2C=CN=C2C2=C(F)C=CC=N2)N=CN2N=C(C)N=C12 1 0
MS3_0000037.1 P48169 DB05087 Ganaxolone investigational [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@](C)(O)CC[C@]12C 1 0
MS3_0000037.1 P48169 DB01107 Methyprylon approved CCC1(CC)C(=O)NCC(C)C1=O 1 0
MS3_0000037.1 P48169 DB00402 Eszopiclone approved CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1 1 0
MS3_0000037.1 P48169 DB01159 Halothane approved FC(F)(F)C(Cl)Br 1 0
MS3_0000037.1 P48169 DB00186 Lorazepam approved OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2 1 0
MS3_0000037.1 P48169 DB01189 Desflurane approved FC(F)OC(F)C(F)(F)F 1 0
MS3_0000037.1 P48169 DB00404 Alprazolam approved CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12 1 0
MS3_0000037.1 P48169 DB00189 Ethchlorvynol approved [H]C(Cl)=CC(O)(CC)C#C 1 0
MS3_0000037.1 P48169 DB00228 Enflurane approved FC(F)OC(F)(F)C(F)Cl 1 0
MS3_0000037.1 P48169 DB00475 Chlordiazepoxide approved CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1 1 0
MS3_0000037.1 P48169 DB09118 Stiripentol approved CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1 1 0
MS3_0000037.1 P48169 DB00543 Amoxapine approved ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1 1 0
MS3_0000037.1 P48169 DB11582 Thiocolchicoside approved COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(SC)=CC=C3C2=C1OC 0 1
MS3_0000037.1 P48169 DB00628 Clorazepate approved OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 1 0
MS3_0000037.1 P48169 DB00659 Acamprosate approved CC(=O)NCCCS(O)(=O)=O 1 0
MS3_0000039.1 P33121 DB00131 Adenosine monophosphate approved NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 1 0
MS3_0000039.1 P33121 DB00171 ATP investigational NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O 0 1
MS3_0000040.1 P13639 DB04315 Guanosine-5'-Diphosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 1
MS3_0000040.1 P13639 DB08348 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE experimental CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1 1 0
MS3_0000040.1 P13639 DB02059 Adenosine-5-Diphosphoribose experimental NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1 0 1
MS3_0000040.1 P13639 DB03223 Diphthamide experimental C[N+](C)(C)[C@@H](CCC1=NC(C[C@H](N)C(O)=O)=CN1)C(N)=O 1 0
MS3_0000051.1 Q15942 DB11638 Artenimol approved
MS3_0000065.1 P33121 DB00131 Adenosine monophosphate approved NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 1 0
MS3_0000065.1 P33121 DB00171 ATP investigational NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O 0 1
MS3_0000068.1 Q96GD3 DB03345 Beta-Mercaptoethanol experimental OCCS 1 0
MS3_0000070.1 P50607 DB02028 L-Alpha-Glycerophospho-D-Myo-Inositol-4,5-Bis-Phosphate experimental [H][C@@]1(O)[C@]([H])(O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)C1([H])OP(O)(=O)OCC(=O)CO 0 0
MS3_0000074.1 Q9UNQ0 DB04851 Biricodar dicitrate investigational OC(=O)CC(O)(CC(O)=O)C(O)=O.OC(=O)CC(O)(CC(O)=O)C(O)=O.COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCC1=CN=CC=C1)CCCC1=CN=CC=C1 0 1
MS3_0000084.1 Q9UHA3 DB02494 Alpha-Hydroxy-Beta-Phenyl-Propionic Acid experimental [H][C@](O)(CC1=CC=CC=C1)C(O)=O 1 0
MS3_0000084.1 Q9UHA3 DB07374 Anisomycin experimental [H][C@]1(O)CN[C@]([H])(CC2=CC=C(OC)C=C2)[C@]1([H])OC(C)=O 1 0
MS3_0000084.1 Q9UHA3 DB08437 Puromycin experimental [H][C@](N)(CC1=CC=C(OC)C=C1)C(=O)N[C@]1([H])[C@@]([H])(CO)O[C@@]([H])(N2C=NC3=C(N=CN=C23)N(C)C)[C@]1([H])O 1 1
MS3_0000092.1 P36578 DB11638 Artenimol approved
MS3_0000107.1 P16435 DB03147 Flavin adenine dinucleotide approved CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2 0 1
MS3_0000107.1 P16435 DB03247 Riboflavin Monophosphate approved CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2 0 1
MS3_0000107.1 P16435 DB03461 2'-Monophosphoadenosine 5'-Diphosphoribose experimental [H][C@]1(COP([O-])(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C(O)=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(OP(O)(O)=O)[C@]1([H])O 0 1
MS3_0000116.1 P62316 DB11638 Artenimol approved
MS3_0000117.1 Q07912 DB00171 ATP investigational NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O 0 1
MS3_0000117.1 Q07912 DB04367 Debromohymenialdisine experimental OC1=NC(=N)N\C1=C1\CCN=C(O)C2=C1C=CN2 1 0
MS3_0000120.1 Q13526 DB01766 Beta-(2-Naphthyl)-Alanine experimental [H][C@](N)(CC1=CC=C2C=CC=CC2=C1)C(O)=O 1 0
MS3_0000120.1 Q13526 DB06867 3,6,9,12,15,18-HEXAOXAICOSANE experimental CCOCCOCCOCCOCCOCCOCC 1 0
MS3_0000131.1 Q08460 DB08837 Tetraethylammonium experimental CC[N+](CC)(CC)CC 1 0
MS3_0000140.1 Q96NR8 DB00162 Vitamin A approved C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C 1 0
MS3_0000144.1 P24941 DB07791 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE experimental CNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C2CC2)C=C1 1 0
MS3_0000144.1 P24941 DB07852 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID experimental CC1=NC(=NN1C1=CC(Cl)=CC(Cl)=C1)C(O)=O 1 0
MS3_0000144.1 P24941 DB07889 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL experimental [H][C@@](O)(COC1=CC=C(NC2=NC(=CC=N2)C2=C(C)N=C3C=CC=CN23)C=C1)CN(C)C 1 1
MS3_0000144.1 P24941 DB07936 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 experimental [H][C@@]1(CCN(C1)C(=O)C1=CC=C(NC2=NC(C3=CN=C(C)N3C(C)C)=C(F)C=N2)C=C1)N(C)C 1 1
MS3_0000144.1 P24941 DB07982 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol experimental CC(C)N1C(C)=NC=C1C1=NC(NC2=CC=C(C=C2)N2CCN(CC2)C(=O)CO)=NC=C1 1 1
MS3_0000144.1 P24941 DB02898 5-{[(2-Amino-9h-Purin-6-Yl)Oxy]Methyl}-2-Pyrrolidinone experimental [H][C@]1(COC2=NC(=N)NC3=C2N=CN3)CCC(O)=N1 1 0
MS3_0000144.1 P24941 DB02915 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(4-Trifluoromethyl-Phenyl)-Amine experimental CC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(C=C2)C(F)(F)F)=N1 1 0
MS3_0000144.1 P24941 DB02950 Hymenialdisine experimental [H][C@@]12C=C(Br)N=C1C(=O)NCC[C@]2([H])C1=NC(N)=NC1=O 1 0
MS3_0000144.1 P24941 DB04101 N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide experimental CC1=NC(C)=C(S1)C1=CC=NC(N\C=N/O)=N1 1 0
MS3_0000144.1 P24941 DB02963 (5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine experimental CS(=O)(=O)C1=CC=C(NC2=CC(Cl)=NC3=CC=NN23)C=C1 1 0
MS3_0000144.1 P24941 DB04186 N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea experimental [H][C@]12CCCN1C(=O)C1=C2C(NC(=O)NC2=CC=CC=N2)=CC=C1 1 0
MS3_0000144.1 P24941 DB02973 4-(5-Bromo-2-Oxo-2h-Indol-3-Ylazo)-Benzenesulfonamide experimental NS(=O)(=O)C1=CC=C(C=C1)\N=N\C1=C2C=C(Br)C=CC2=NC1=O 1 0
MS3_0000144.1 P24941 DB07203 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE experimental ClC1=CC=CC(NC2=NC(OCC3CCCCC3)=C3NC=NC3=N2)=C1 1 0
MS3_0000144.1 P24941 DB04288 2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine experimental [H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C3CCCC3)C2=N1 1 1
MS3_0000144.1 P24941 DB07210 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine experimental BrC1=C2N=C(C=C(NCC3=CC=NC=C3)N2N=C1)C1=CC=CC=C1 1 0
MS3_0000144.1 P24941 DB03019 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine experimental NC1=NC=CC(=N1)C1=C(Cl)SC(Cl)=C1 1 0
MS3_0000144.1 P24941 DB07220 N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE experimental O=C(CC1=CC=C(C=C1)N1CCCCC1)NC1=NNC2=C1C=C(C=C2)N1CCCS1(=O)=O 1 0
MS3_0000144.1 P24941 DB04407 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol experimental CNC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(O)C=C2)=N1 1 0
MS3_0000144.1 P24941 DB01888 4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide experimental CC(C)C1=C2N=C(N[C@H]3CC[C@H](N)CC3)C=C(NC3=CC=C(C=C3)S(=O)(=O)N(C)C)N2N=C1 1 1
MS3_0000144.1 P24941 DB07595 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE experimental BrC1=CC=CC(=C1)C1=NC2=[N+](NC=C2)C(NCC2=CC=NC=C2)=C1 1 0
MS3_0000144.1 P24941 DB07431 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one experimental [H][C@@]1(CN)CNC2=C(SC3=C2C=C(OC)C=C3)C(=O)N1 1 0
MS3_0000144.1 P24941 DB02010 Staurosporine experimental [H][C@]1(C[C@@]2([H])O[C@](C)(N3C4=CC=CC=C4C4=C5CNC(=O)C5=C5C6=CC=CC=C6N2C5=C34)[C@]1([H])OC)NC 1 0
MS3_0000144.1 P24941 DB02407 6-O-Cyclohexylmethyl Guanine experimental NC1=NC(OCC2CCCCC2)=C2N=CNC2=N1 1 0
MS3_0000144.1 P24941 DB07606 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE experimental CCC1=NN(C2=C1C(=O)NC(CC1=CC(O)=C(O)C=C1)=N2)C1=C(Cl)C=C(Cl)C=C1Cl 1 0
MS3_0000144.1 P24941 DB08066 N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE experimental O=C(NC1=CNN=C1C1=NC2=C(N1)C=CC=C2)C1=CC=CC=C1 1 0
MS3_0000144.1 P24941 DB07471 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE experimental [H][C@](C)(OC1=C(SC(=C1)N1C=NC2=CC(OC)=C(OC)C=C12)C(N)=O)C1=CC=CC=C1Cl 1 1
MS3_0000144.1 P24941 DB07687 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE experimental [H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC2=NC=NN2C(NC2=CC=C(C=C2)S(N)(=O)=O)=C1 1 0
MS3_0000144.1 P24941 DB02052 Indirubin-3'-Monoxime experimental O\N=C1\C(\NC2=C\1C=CC=C2)=C1\C(=O)NC2=C1C=CC=C2 1 0
MS3_0000144.1 P24941 DB02538 N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide experimental CC(=O)NC1=NC(=CC=N1)C1=C(C)N=C2C=CC=CN12 1 0
MS3_0000144.1 P24941 DB08094 (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE experimental COC1=C(C(=O)C2=CN=C(NC3CCN(CC3)S(C)(=O)=O)N=C2N)C(F)=C(F)C=C1 1 0
MS3_0000144.1 P24941 DB07688 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(NC2=CC(OC3CCCCC3)=NC3=NC=NN23)C=C1 1 0
MS3_0000144.1 P24941 DB08122 N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE experimental CNS(=O)(=O)C1=CC=C(N\C=C2/C(=O)NC3=C2C=CC=C3)C=C1 1 0
MS3_0000144.1 P24941 DB08218 HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM experimental O=N(=O)C1=CC=CC(=C1)\N=C1\N=CCC(=N1)C1=CC=CC(CN2C=NC=N2)=C1 1 0
MS3_0000144.1 P24941 DB08140 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE experimental [H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC2=C(C=NN2C(NC(C)C)=C1)C#N 1 0
MS3_0000144.1 P24941 DB07731 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL experimental NC1=C(\N=N\C2=CC=C(O)C=C2)C(N)=NN1 1 0
MS3_0000144.1 P24941 DB08219 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE experimental CC1=C(SC(=N)N1)C1=N\C(=N/C2=CC=C(C=C2)N2CCOCC2)N=CC1 1 0
MS3_0000144.1 P24941 DB08141 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide experimental [H][C@@]1(CCCNC1)NC(=O)C1=NNC=C1NC(=O)C1=C(F)C=CC=C1F 1 0
MS3_0000144.1 P24941 DB08123 N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE experimental CNS(=O)(=O)CC1=CC=C(N\N=C2/C(=O)NC3=C2C2=C(C=C3)N=CS2)C=C1 1 0
MS3_0000144.1 P24941 DB08233 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE experimental OC1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 1 0
MS3_0000144.1 P24941 DB08142 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide experimental ClC1=CC=CC(Cl)=C1C(=O)NC1=CNN=C1C(=O)NC1CCNCC1 1 0
MS3_0000144.1 P24941 DB08124 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 experimental O=C1NC2=CC=C(C=C2\C1=C\NC1=CC2=C(CS(=O)(=O)C2)C=C1)C1=CN=CO1 1 0
MS3_0000144.1 P24941 DB08241 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE experimental NC(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 1 1
MS3_0000144.1 P24941 DB08178 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine experimental COC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1 1 0
MS3_0000144.1 P24941 DB08247 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE experimental CC(C)C1=NC2=C(OCC3CCCCC3)N=C(N)N=C2N1 1 0
MS3_0000144.1 P24941 DB08182 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine experimental CCCOC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1 1 0
MS3_0000144.1 P24941 DB02603 1-Amino-6-Cyclohex-3-Enylmethyloxypurine experimental NC1=NC(OCC2CCCCC2)=C2N=CNC2=C1 1 0
MS3_0000144.1 P24941 DB03307 4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide experimental NC1=NC=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=C1 1 0
MS3_0000144.1 P24941 DB02647 N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide experimental O=C(NC1=CC(=NN1)C1CC1)C1=CC=CC=C1 1 0
MS3_0000144.1 P24941 DB03365 4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline experimental COC1=CC2=NC=NC(NC3=CC(O)=CC=C3)=C2C=C1OC 1 0
MS3_0000144.1 P24941 DB02733 Purvalanol experimental [H][C@@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC=C(C(O)=O)C(Cl)=C2)=N1)C(C)C 1 1
MS3_0000144.1 P24941 DB06983 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol experimental OCC1=C2N=C(C=C(NCC3=CN=CC=C3)N2N=C1)C1=CC=CC=C1 1 0
MS3_0000144.1 P24941 DB03428 SU9516 experimental COC1=CC=C2NC(=O)\C(=C/C3=CN=CN3)C2=C1 1 0
MS3_0000144.1 P24941 DB02833 [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine experimental CC1=C(SC(N)=N1)C1=NC(NC2=CC=CC(=C2)[N+]([O-])=O)=NC=C1 1 0
MS3_0000144.1 P24941 DB07024 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE experimental CC1=CC(N2CCCS2(=O)=O)=C2OC(=C(O)C(=O)C2=C1)C1=CC=C(O)C(O)=C1 1 0
MS3_0000144.1 P24941 DB03490 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole experimental C1C2=C(C=CC=C2)C2=NNC(=C12)C1=CC=NC=C1 1 0
MS3_0000144.1 P24941 DB07501 (2S)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol experimental [H]N(C1=CC=C(OC[C@@H](O)CN(C)C)C=C1)C1=NC=C(Br)C(=N1)N([H])C1=CC=CC=C1 1 1
MS3_0000144.1 P24941 DB03496 Alvocidib experimental CN1CC[C@@H]([C@H](O)C1)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1Cl 1 0
MS3_0000144.1 P24941 DB07054 (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL experimental [H][C@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC(=C3)C(F)(F)F)=C2)C=C1)CN(C)C 1 1
MS3_0000144.1 P24941 DB07504 (2R)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol experimental [H]N(C1=CC=C(OC[C@H](O)CN(C)C)C=C1)C1=NC=C(Br)C(=N1)N([H])C1=CC=CC=C1 1 1
MS3_0000144.1 P24941 DB07065 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine experimental ClC1=C(Cl)C(=CC=C1)C1=NC2=C(SC#N)C=NN2C(NCC2=CC=NC=C2)=C1 1 0
MS3_0000144.1 P24941 DB07529 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE experimental N=C1NC(=O)\C(S1)=C/C1=CC=CC=N1 1 0
MS3_0000144.1 P24941 DB07534 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O 1 0
MS3_0000144.1 P24941 DB07126 O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE experimental NS(=O)(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 1 1
MS3_0000144.1 P24941 DB07538 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(C=C1C(F)(F)F)C1=CC=C(O1)\C=C1/SC(=N)NC1=O 1 0
MS3_0000144.1 P24941 DB07531 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=O)NC1=O 1 0
MS3_0000144.1 P24941 DB07750 (2R)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol experimental [H]N(C1=CC=C(OC[C@H](O)CN(C)C)C=C1)C1=NC=CC(=N1)N([H])C1=C(Cl)C=CC(Cl)=C1 1 1
MS3_0000144.1 P24941 DB07533 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE experimental CNS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O 1 0
MS3_0000144.1 P24941 DB07539 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID experimental OC(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O 1 0
MS3_0000144.1 P24941 DB07751 (2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol experimental [H]N(C1=CC=C(OC[C@@H](O)CN(C)C)C=C1)C1=CC(=NC=N1)N([H])C1=C(F)C=CC=C1F 1 1
MS3_0000144.1 P24941 DB07540 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE experimental C\C(C1=CC=C(O1)C1=CC=C(C=C1)S(N)(=O)=O)=C1\SC(=N)NC1=O 1 0
MS3_0000144.1 P24941 DB07755 (2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol experimental [H]N(C1=CC=C(OC[C@@H](O)CN(C)C)C=C1)C1=NC=CC(=N1)N([H])C1=C(Cl)C=CC(Cl)=C1 1 1
MS3_0000144.1 P24941 DB07562 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE experimental CN(C)C1=CC=C(NC2=NC(=CC=N2)C2=C(C)N=C(C)S2)C=C1 1 0
MS3_0000144.1 P24941 DB07761 (2R)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol experimental [H]N(C1=CC=C(OC[C@H](O)CN(C)C)C=C1)C1=CC(=NC=N1)N([H])C1=C(F)C=CC=C1F 1 1
MS3_0000144.1 P24941 DB07790 N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE experimental COCCNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C(C)C)C=C1 1 1
MS3_0000144.1 P24941 DB04518 3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol experimental CC1=NC(C)=C(S1)C1=NC(NC2=CC=CC(O)=C2)=NC=C1 1 0
MS3_0000144.1 P24941 DB04607 PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE experimental NS(=O)(=O)C1=CC=C(NC2=CN3C=C(C=CC3=N2)C(=O)C2=C(Cl)C=CC=C2Cl)C=C1 1 0
MS3_0000144.1 P24941 DB04662 OLOMOUCINE II experimental [H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=CC=C2O)=N1 1 1
MS3_0000144.1 P24941 DB07137 (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE experimental [H][C@@](C)(C(=O)\N=C1/C=C(N=N1)C1CC1)C1=CC=C(C=C1)N1CCN=C1O 1 0
MS3_0000144.1 P24941 DB04669 TRIAZOLOPYRIMIDINE experimental BrC1=CC=CC(=C1)C1=NC2=[N+](NC=N2)C(NCC2=CC=NC=C2)=C1 1 0
MS3_0000144.1 P24941 DB07163 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE experimental NCCNC1=CC(C2=CC=CN2)=C2C(=O)NC3=CC=C(F)C1=C23 1 0
MS3_0000144.1 P24941 DB05037 AT7519 investigational
MS3_0000144.1 P24941 DB07612 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE experimental CC(C)(C)NC1=NC(=NC2=C1C=C(C=C2)C1=CC=CC(N)=C1)C(F)(F)F 1 0
MS3_0000144.1 P24941 DB07164 N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine experimental C1CC1NC1=NC(=CC=N1)C1=C2C=CC=NN2N=C1 1 0
MS3_0000144.1 P24941 DB07493 (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE experimental BrC1=CC2=C(NC(=O)\C2=C2/NC3=C(C=CC=C3)C2=O)C=C1 1 0
MS3_0000144.1 P24941 DB06616 Bosutinib approved COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl 0 1
MS3_0000144.1 P24941 DB02091 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine experimental CC1=NC(C)=C(S1)C1=NC(N)=NC=C1 1 0
MS3_0000144.1 P24941 DB07179 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide experimental CC1=C(C=CC=C1)C1=NC2=C(Br)C=NN2C(NCC2=C[N+]([O-])=CC=C2)=C1 1 0
MS3_0000144.1 P24941 DB07618 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE experimental NCC1CCN(CC(=O)NC2=CC=CC3=C2C(=O)C2=C(NN=C32)C2CCCCC2)CC1 1 0
MS3_0000144.1 P24941 DB02116 Olomoucine experimental CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1 1 1
MS3_0000144.1 P24941 DB07622 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA experimental CN1CCN(CC1)NC(=O)NC1=CC=CC2=C1C(=O)C1=C(NN=C21)C1=C(C)N=C(C)S1 1 0
MS3_0000144.1 P24941 DB02197 4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide experimental NS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C3C=CC=CN23)C=C1 1 0
MS3_0000144.1 P24941 DB08125 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE experimental O=C1NC2=CC=CC=C2\C1=C\NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 1 0
MS3_0000144.1 P24941 DB07685 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(NC2=CC(OCC3CCCCC3)=NC3=NC=NN23)C=C1 1 1
MS3_0000144.1 P24941 DB08126 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE experimental NC(=N)NS(=O)(=O)C1=CC=C(N\C=C2/C(=O)NC3=C2C=CC=C3)C=C1 1 0
MS3_0000144.1 P24941 DB02297 2-Amino-6-Chloropyrazine experimental NC1=CN=CC(Cl)=N1 1 0
MS3_0000144.1 P24941 DB08135 N-phenyl-1H-pyrazole-3-carboxamide experimental O=C(NC1=CC=CC=C1)C1=NNC=C1 1 0
MS3_0000144.1 P24941 DB07686 4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(NC2=CC(NC3CCCCC3)=NC3=NC=NN23)C=C1 1 0
MS3_0000144.1 P24941 DB08132 5-hydroxynaphthalene-1-sulfonamide experimental NS(=O)(=O)C1=C2C=CC=C(O)C2=CC=C1 1 0
MS3_0000144.1 P24941 DB08136 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide experimental CC(=O)NC1=CNN=C1C(=O)NC1=CC=C(F)C=C1 1 0
MS3_0000144.1 P24941 DB08133 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide experimental NS(=O)(=O)C1=CC=C(NC(=O)C2=NNC3=C2C=CC=C3)C=C1 1 0
MS3_0000144.1 P24941 DB08137 (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide experimental FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=CC=CC=C2)C=C1 1 0
MS3_0000144.1 P24941 DB03583 (2e,3s)-3-Hydroxy-5'-[(4-Hydroxypiperidin-1-Yl)Sulfonyl]-3-Methyl-1,3-Dihydro-2,3'-Biindol-2'(1'h)-One experimental OC1CCN(CC1)S(=O)(=O)C1=CC2=C(C=C1)NC(=O)\C2=C1/NC2=C(C=CC=C2)[C@]1(C)O 1 0
MS3_0000144.1 P24941 DB08134 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide experimental NS(=O)(=O)C1=CC=C(NC2=NC(Cl)=CN=C2)C=C1 1 0
MS3_0000144.1 P24941 DB03663 1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol experimental CC(C)C(=O)COC1=NC(N)=NC2=C1NC=N2 1 0
MS3_0000144.1 P24941 DB08138 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide experimental FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=C(F)C=CC=C2F)C=C1 1 0
MS3_0000144.1 P24941 DB06844 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE experimental O=C1N=C2C=CC3=C(SC=N3)C2=C1CNC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 1 0
MS3_0000144.1 P24941 DB08139 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile experimental CC(C)NC1=CC(Cl)=NC2=C(C=NN12)C#N 1 0
MS3_0000144.1 P24941 DB03737 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 experimental [H][C@](C)(O)[C@]([H])(N)[C@]([H])(O)C#CC1=C(F)C=CC2=C1\C(=C\C1=C(OC)C=CN1)C(=O)N2 1 1
MS3_0000144.1 P24941 DB06888 (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 experimental [H][C@]12CN(CCN3NC4=C(C=CC=C4C3=O)C3=NC4=C(NC3=O)C=CC=C4O1)[C@]([H])(C)C2 1 0
MS3_0000144.1 P24941 DB03801 Lysine Nz-Carboxylic Acid experimental N[C@@H](CCCCNC(O)=O)C(O)=O 1 0
MS3_0000144.1 P24941 DB06944 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(2-naphthyl)acetamide experimental O=C(CC1=CC2=C(C=CC=C2)C=C1)NC1=CC(=NN1)C1CC1 1 0
MS3_0000144.1 P24941 DB04006 [2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone experimental NC1=C(N2C=C(C=CC2=N1)C(=O)C1=C(F)C=CC=C1F)C(=O)C1=CC=CC=C1 1 0
MS3_0000144.1 P24941 DB06948 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE experimental C(OC1=C2NC=NC2=NC(NC2=CC=CC=C2)=N1)C1CCCCC1 1 0
MS3_0000144.1 P24941 DB06976 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 experimental [H][C@]1(CCCN1)C1=CC(NC(=O)NC2=CC=CC3=C2[C@]2([H])CCCN2C3=O)=NN1 1 0
MS3_0000150.1 P46939 DB01593 Zinc approved [Zn] 1 0
MS3_0000163.1 Q96C86 DB07644 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine experimental [H][C@@](C)(OC1=C2C(N)=NC(N)=NC2=CC=C1)C1=CC(Cl)=CC=C1 1 0
MS3_0000163.1 Q96C86 DB01649 7-Methyl-Gpppa experimental 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]([C@H](O)[C@@H]3O)N3C=NC4=C(N)N=CN=C34)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2 0 1
MS3_0000163.1 Q96C86 DB01960 7n-Methyl-8-Hydroguanosine-5'-Diphosphate experimental [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(O)=O)N1CN(C)C2=C1NC(=N)N=C2O 0 1
MS3_0000163.1 Q96C86 DB03593 N7-Methyl-Guanosine-5'-Monophosphate experimental C[N+]1=CN([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C2=C1C(O)=NC(=N)N2 0 0
MS3_0000163.1 Q96C86 DB03958 7-methyl-guanosine-5'-triphosphate-5'-guanosine experimental [H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=[N+](C)C4=C3NC(=N)N=C4O)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])O 0 1
MS3_0000163.1 Q96C86 DB07642 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine experimental NC1=NC2=CC=CC(OCC3CCN(CC4=CC=CC=C4F)CC3)=C2C(N)=N1 1 0
MS3_0000163.1 Q96C86 DB07643 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine experimental NC1=NC2=C(C(N)=N1)C(OCC1CCN(CC3=C(Cl)C(Cl)=CC=C3)CC1)=CC=C2 1 0
MS3_0000170.1 O14818 DB07558 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE experimental [H][C@@](CCCC)(NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(C)C)NC(C)=O)C=O 1 0
MS3_0000170.1 O14818 DB08515 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE experimental [H][C@](O)([C@@]1([H])CCCC=C1)[C@]1(NC(=O)[C@]2([H])CCO[C@]12C)C=O 1 0
MS3_0000172.1 Q9Y697 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_0000172.1 Q9Y697 DB00151 L-Cysteine approved N[C@@H](CS)C(O)=O 1 0
MS3_0000172.1 Q9Y697 DB00160 L-Alanine approved C[C@H](N)C(O)=O 1 0
MS3_0000174.1 Q9I596 DB06960 N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide experimental [H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@@]([H])(CO)NC(C)=O 1 0
MS3_0000175.1 P39023 DB04865 Omacetaxine mepesuccinate approved [H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H] 0 1
MS3_0000175.1 P39023 DB07374 Anisomycin experimental [H][C@]1(O)CN[C@]([H])(CC2=CC=C(OC)C=C2)[C@]1([H])OC(C)=O 1 0
MS3_0000175.1 P39023 DB08437 Puromycin experimental [H][C@](N)(CC1=CC=C(OC)C=C1)C(=O)N[C@]1([H])[C@@]([H])(CO)O[C@@]([H])(N2C=NC3=C(N=CN=C23)N(C)C)[C@]1([H])O 1 1
MS3_0000175.1 P39023 DB09092 Xanthinol approved CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C 1 0
MS3_0000175.1 P39023 DB02494 Alpha-Hydroxy-Beta-Phenyl-Propionic Acid experimental [H][C@](O)(CC1=CC=CC=C1)C(O)=O 1 0
MS3_0000181.1 P27142 DB01717 Bis(Adenosine)-5'-Pentaphosphate experimental [H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O 0 1
MS3_0000183.1 O43181 DB00157 NADH approved NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0 1
MS3_0000184.1 P43681 DB00184 Nicotine approved CN1CCC[C@H]1C1=CN=CC=C1 1 0
MS3_0000184.1 P43681 DB05458 Pozanicline investigational CC1=C(OC[C@@H]2CCCN2)C=CC=N1 1 0
MS3_0000184.1 P43681 DB01355 Hexobarbital approved CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1 1 0
MS3_0000184.1 P43681 DB09028 Cytisine approved O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 1 0
MS3_0000184.1 P43681 DB01245 Decamethonium approved C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C 1 0
MS3_0000184.1 P43681 DB00898 Ethanol approved CCO 1 0
MS3_0000184.1 P43681 DB01352 Aprobarbital approved CC(C)C1(CC=C)C(=O)NC(=O)NC1=O 1 0
MS3_0000184.1 P43681 DB00657 Mecamylamine approved CNC1(C)C2CCC(C2)C1(C)C 1 0
MS3_0000184.1 P43681 DB00312 Pentobarbital approved CCCC(C)C1(CC)C(=O)NC(=O)NC1=O 1 0
MS3_0000184.1 P43681 DB00783 Estradiol approved [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 1 0
MS3_0000184.1 P43681 DB01483 Barbital illicit CCC1(CC)C(=O)NC(=O)NC1=O 1 0
MS3_0000184.1 P43681 DB00981 Physostigmine approved [H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C 1 0
MS3_0000184.1 P43681 DB00418 Secobarbital approved CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O 1 0
MS3_0000184.1 P43681 DB01496 Barbituric acid derivative experimental FC(F)(F)C1=CC=CC=C1C1=CC=C(CC2C(=O)NC(=S)NC2=O)O1 1 0
MS3_0000184.1 P43681 DB05740 RPI-78M investigational
MS3_0000184.1 P43681 DB00463 Metharbital withdrawn CCC1(CC)C(=O)NC(=O)N(C)C1=O 1 0
MS3_0000184.1 P43681 DB00237 Butabarbital approved CCC(C)C1(CC)C(=O)NC(=O)NC1=O 1 0
MS3_0000184.1 P43681 DB01273 Varenicline approved [H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21 1 0
MS3_0000184.1 P43681 DB00514 Dextromethorphan approved [H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C 1 0
MS3_0000184.1 P43681 DB01353 Butethal approved CCCCC1(CC)C(=O)NC(=O)NC1=O 1 0
MS3_0000184.1 P43681 DB00674 Galantamine approved [H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3 1 0
MS3_0000184.1 P43681 DB00564 Carbamazepine approved NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12 1 0
MS3_0000184.1 P43681 DB00794 Primidone approved CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 1 0
MS3_0000184.1 P43681 DB07720 Epibatidine experimental [H][C@@]12CC[C@@]([H])(N1)[C@]([H])(C2)C1=CC=C(Cl)N=C1 1 0
MS3_0000184.1 P43681 DB00572 Atropine approved CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 1 0
MS3_0000184.1 P43681 DB01354 Heptabarbital approved CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1 1 0
MS3_0000184.1 P43681 DB00241 Butalbital approved CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O 1 0
MS3_0000184.1 P43681 DB01351 Amobarbital approved CCC1(CCC(C)C)C(=O)NC(=O)NC1=O 1 0
MS3_0000184.1 P43681 DB01174 Phenobarbital approved CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1 1 0
MS3_0000184.1 P43681 DB00849 Methylphenobarbital approved CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1 1 0
MS3_0000184.1 P43681 DB00747 Scopolamine approved CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 1 0
MS3_0000184.1 P43681 DB00599 Thiopental approved CCCC(C)C1(CC)C(=O)NC(=S)NC1=O 1 0
MS3_0000184.1 P43681 DB00306 Talbutal approved CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O 1 0
MS3_0000195.1 Q9UHI5 DB00120 L-Phenylalanine approved N[C@@H](CC1=CC=CC=C1)C(O)=O 1 0
MS3_0000195.1 Q9UHI5 DB00160 L-Alanine approved C[C@H](N)C(O)=O 1 0
MS3_0000207.1 O60911 DB02869 3-amino-5-phenylpentane experimental [H][C@](N)(CCC1=CC=CC=C1)C=CS(=O)(=O)C1=CC=CC=C1 1 0
MS3_0000207.1 O60911 DB04451 4-Methylpiperazin-1-Yl Carbonyl Group experimental CN1CCN(CC1)C(O)=O 1 0
MS3_0000213.1 Q15858 DB05541 Brivaracetam approved CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1 1 0
MS3_0000213.1 Q15858 DB00243 Ranolazine approved COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1 1 1
MS3_0000213.1 Q15858 DB00281 Lidocaine approved CCN(CC)CC(=O)NC1=C(C)C=CC=C1C 1 0
MS3_0000213.1 Q15858 DB00909 Zonisamide approved NS(=O)(=O)CC1=NOC2=CC=CC=C12 1 0
MS3_0000213.1 Q15858 DB06201 Rufinamide approved NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1 1 0
MS3_0000213.1 Q15858 DB06218 Lacosamide approved COC[C@@H](NC(C)=O)C(=O)NCC1=CC=CC=C1 1 0
MS3_0000213.1 Q15858 DB00313 Valproic Acid approved CCCC(CCC)C(O)=O 1 0
MS3_0000236.1 P31723 DB02742 Kifunensine experimental [H][C@]12NC(=O)C(=O)N1[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O 1 0
MS3_0000236.1 P31723 DB03206 Duvoglustat experimental [H][C@]1(O)CN[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O 1 0
MS3_0000240.1 P09429 DB05869 Ethyl pyruvate investigational CCOC(=O)C(C)=O 1 0
MS3_0000250.1 Q15111 DB01103 Quinacrine approved CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2 0 1
MS3_0000254.1 P04049 DB00398 Sorafenib approved CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1 1 1
MS3_0000254.1 P04049 DB05190 XL281 investigational
MS3_0000254.1 P04049 DB05268 iCo-007 investigational
MS3_0000254.1 P04049 DB08896 Regorafenib approved CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1 1 1
MS3_0000254.1 P04049 DB08912 Dabrafenib approved CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1 0 0
MS3_0000266.1 P21918 DB01235 Levodopa approved N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O 1 0
MS3_0000266.1 P21918 DB01038 Carphenazine withdrawn CCC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1 1 1
MS3_0000266.1 P21918 DB00568 Cinnarizine approved C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_0000266.1 P21918 DB00268 Ropinirole approved CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1 1 0
MS3_0000266.1 P21918 DB06148 Mianserin approved CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21 1 0
MS3_0000266.1 P21918 DB01403 Methotrimeprazine approved COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1 1 0
MS3_0000266.1 P21918 DB01186 Pergolide approved [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC 1 0
MS3_0000266.1 P21918 DB00408 Loxapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 1 0
MS3_0000266.1 P21918 DB00696 Ergotamine approved [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O 0 0
MS3_0000266.1 P21918 DB01624 Zuclopenthixol approved OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 1 0
MS3_0000266.1 P21918 DB00413 Pramipexole approved CCCN[C@H]1CCC2=C(C1)SC(N)=N2 1 0
MS3_0000266.1 P21918 DB00726 Trimipramine approved CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000266.1 P21918 DB09097 Quinagolide approved [H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC 1 0
MS3_0000266.1 P21918 DB00589 Lisuride approved [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC 1 0
MS3_0000266.1 P21918 DB00370 Mirtazapine approved CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1 1 0
MS3_0000266.1 P21918 DB00714 Apomorphine approved [H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23 1 0
MS3_0000266.1 P21918 DB01200 Bromocriptine approved [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C 0 0
MS3_0000266.1 P21918 DB00800 Fenoldopam approved OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12 1 0
MS3_0000266.1 P21918 DB00246 Ziprasidone approved ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 1 0
MS3_0000266.1 P21918 DB05271 Rotigotine approved CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1 1 1
MS3_0000266.1 P21918 DB00477 Chlorpromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 1 0
MS3_0000266.1 P21918 DB01224 Quetiapine approved OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_0000266.1 P21918 DB00988 Dopamine approved NCCC1=CC(O)=C(O)C=C1 1 0
MS3_0000266.1 P21918 DB01238 Aripiprazole approved ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl 1 1
MS3_0000266.1 P21918 DB00458 Imipramine approved CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000266.1 P21918 DB00248 Cabergoline approved [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC 1 1
MS3_0000266.1 P21918 DB00334 Olanzapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 1 0
MS3_0000277.1 P62166 DB11093 Calcium Citrate approved [Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O 1 0
MS3_0000277.1 P62166 DB11348 Calcium Phosphate approved [Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O 1 0
MS3_0000289.1 P62829 DB02494 Alpha-Hydroxy-Beta-Phenyl-Propionic Acid experimental [H][C@](O)(CC1=CC=CC=C1)C(O)=O 1 0
MS3_0000289.1 P62829 DB07374 Anisomycin experimental [H][C@]1(O)CN[C@]([H])(CC2=CC=C(OC)C=C2)[C@]1([H])OC(C)=O 1 0
MS3_0000289.1 P62829 DB08437 Puromycin experimental [H][C@](N)(CC1=CC=C(OC)C=C1)C(=O)N[C@]1([H])[C@@]([H])(CO)O[C@@]([H])(N2C=NC3=C(N=CN=C23)N(C)C)[C@]1([H])O 1 1
MS3_0000292.1 P24941 DB07791 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE experimental CNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C2CC2)C=C1 1 0
MS3_0000292.1 P24941 DB07852 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID experimental CC1=NC(=NN1C1=CC(Cl)=CC(Cl)=C1)C(O)=O 1 0
MS3_0000292.1 P24941 DB07889 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL experimental [H][C@@](O)(COC1=CC=C(NC2=NC(=CC=N2)C2=C(C)N=C3C=CC=CN23)C=C1)CN(C)C 1 1
MS3_0000292.1 P24941 DB07936 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 experimental [H][C@@]1(CCN(C1)C(=O)C1=CC=C(NC2=NC(C3=CN=C(C)N3C(C)C)=C(F)C=N2)C=C1)N(C)C 1 1
MS3_0000292.1 P24941 DB07982 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol experimental CC(C)N1C(C)=NC=C1C1=NC(NC2=CC=C(C=C2)N2CCN(CC2)C(=O)CO)=NC=C1 1 1
MS3_0000292.1 P24941 DB02898 5-{[(2-Amino-9h-Purin-6-Yl)Oxy]Methyl}-2-Pyrrolidinone experimental [H][C@]1(COC2=NC(=N)NC3=C2N=CN3)CCC(O)=N1 1 0
MS3_0000292.1 P24941 DB02915 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(4-Trifluoromethyl-Phenyl)-Amine experimental CC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(C=C2)C(F)(F)F)=N1 1 0
MS3_0000292.1 P24941 DB02950 Hymenialdisine experimental [H][C@@]12C=C(Br)N=C1C(=O)NCC[C@]2([H])C1=NC(N)=NC1=O 1 0
MS3_0000292.1 P24941 DB04101 N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide experimental CC1=NC(C)=C(S1)C1=CC=NC(N\C=N/O)=N1 1 0
MS3_0000292.1 P24941 DB02963 (5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine experimental CS(=O)(=O)C1=CC=C(NC2=CC(Cl)=NC3=CC=NN23)C=C1 1 0
MS3_0000292.1 P24941 DB04186 N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea experimental [H][C@]12CCCN1C(=O)C1=C2C(NC(=O)NC2=CC=CC=N2)=CC=C1 1 0
MS3_0000292.1 P24941 DB02973 4-(5-Bromo-2-Oxo-2h-Indol-3-Ylazo)-Benzenesulfonamide experimental NS(=O)(=O)C1=CC=C(C=C1)\N=N\C1=C2C=C(Br)C=CC2=NC1=O 1 0
MS3_0000292.1 P24941 DB07203 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE experimental ClC1=CC=CC(NC2=NC(OCC3CCCCC3)=C3NC=NC3=N2)=C1 1 0
MS3_0000292.1 P24941 DB04288 2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine experimental [H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C3CCCC3)C2=N1 1 1
MS3_0000292.1 P24941 DB07210 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine experimental BrC1=C2N=C(C=C(NCC3=CC=NC=C3)N2N=C1)C1=CC=CC=C1 1 0
MS3_0000292.1 P24941 DB03019 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine experimental NC1=NC=CC(=N1)C1=C(Cl)SC(Cl)=C1 1 0
MS3_0000292.1 P24941 DB07220 N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE experimental O=C(CC1=CC=C(C=C1)N1CCCCC1)NC1=NNC2=C1C=C(C=C2)N1CCCS1(=O)=O 1 0
MS3_0000292.1 P24941 DB04407 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol experimental CNC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(O)C=C2)=N1 1 0
MS3_0000292.1 P24941 DB01888 4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide experimental CC(C)C1=C2N=C(N[C@H]3CC[C@H](N)CC3)C=C(NC3=CC=C(C=C3)S(=O)(=O)N(C)C)N2N=C1 1 1
MS3_0000292.1 P24941 DB07595 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE experimental BrC1=CC=CC(=C1)C1=NC2=[N+](NC=C2)C(NCC2=CC=NC=C2)=C1 1 0
MS3_0000292.1 P24941 DB07431 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one experimental [H][C@@]1(CN)CNC2=C(SC3=C2C=C(OC)C=C3)C(=O)N1 1 0
MS3_0000292.1 P24941 DB02010 Staurosporine experimental [H][C@]1(C[C@@]2([H])O[C@](C)(N3C4=CC=CC=C4C4=C5CNC(=O)C5=C5C6=CC=CC=C6N2C5=C34)[C@]1([H])OC)NC 1 0
MS3_0000292.1 P24941 DB02407 6-O-Cyclohexylmethyl Guanine experimental NC1=NC(OCC2CCCCC2)=C2N=CNC2=N1 1 0
MS3_0000292.1 P24941 DB07606 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE experimental CCC1=NN(C2=C1C(=O)NC(CC1=CC(O)=C(O)C=C1)=N2)C1=C(Cl)C=C(Cl)C=C1Cl 1 0
MS3_0000292.1 P24941 DB08066 N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE experimental O=C(NC1=CNN=C1C1=NC2=C(N1)C=CC=C2)C1=CC=CC=C1 1 0
MS3_0000292.1 P24941 DB07471 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE experimental [H][C@](C)(OC1=C(SC(=C1)N1C=NC2=CC(OC)=C(OC)C=C12)C(N)=O)C1=CC=CC=C1Cl 1 1
MS3_0000292.1 P24941 DB07687 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE experimental [H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC2=NC=NN2C(NC2=CC=C(C=C2)S(N)(=O)=O)=C1 1 0
MS3_0000292.1 P24941 DB02052 Indirubin-3'-Monoxime experimental O\N=C1\C(\NC2=C\1C=CC=C2)=C1\C(=O)NC2=C1C=CC=C2 1 0
MS3_0000292.1 P24941 DB02538 N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide experimental CC(=O)NC1=NC(=CC=N1)C1=C(C)N=C2C=CC=CN12 1 0
MS3_0000292.1 P24941 DB08094 (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE experimental COC1=C(C(=O)C2=CN=C(NC3CCN(CC3)S(C)(=O)=O)N=C2N)C(F)=C(F)C=C1 1 0
MS3_0000292.1 P24941 DB07688 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(NC2=CC(OC3CCCCC3)=NC3=NC=NN23)C=C1 1 0
MS3_0000292.1 P24941 DB08122 N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE experimental CNS(=O)(=O)C1=CC=C(N\C=C2/C(=O)NC3=C2C=CC=C3)C=C1 1 0
MS3_0000292.1 P24941 DB08218 HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM experimental O=N(=O)C1=CC=CC(=C1)\N=C1\N=CCC(=N1)C1=CC=CC(CN2C=NC=N2)=C1 1 0
MS3_0000292.1 P24941 DB08140 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE experimental [H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC2=C(C=NN2C(NC(C)C)=C1)C#N 1 0
MS3_0000292.1 P24941 DB07731 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL experimental NC1=C(\N=N\C2=CC=C(O)C=C2)C(N)=NN1 1 0
MS3_0000292.1 P24941 DB08219 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE experimental CC1=C(SC(=N)N1)C1=N\C(=N/C2=CC=C(C=C2)N2CCOCC2)N=CC1 1 0
MS3_0000292.1 P24941 DB08141 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide experimental [H][C@@]1(CCCNC1)NC(=O)C1=NNC=C1NC(=O)C1=C(F)C=CC=C1F 1 0
MS3_0000292.1 P24941 DB08123 N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE experimental CNS(=O)(=O)CC1=CC=C(N\N=C2/C(=O)NC3=C2C2=C(C=C3)N=CS2)C=C1 1 0
MS3_0000292.1 P24941 DB08233 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE experimental OC1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 1 0
MS3_0000292.1 P24941 DB08142 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide experimental ClC1=CC=CC(Cl)=C1C(=O)NC1=CNN=C1C(=O)NC1CCNCC1 1 0
MS3_0000292.1 P24941 DB08124 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 experimental O=C1NC2=CC=C(C=C2\C1=C\NC1=CC2=C(CS(=O)(=O)C2)C=C1)C1=CN=CO1 1 0
MS3_0000292.1 P24941 DB08241 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE experimental NC(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 1 1
MS3_0000292.1 P24941 DB08178 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine experimental COC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1 1 0
MS3_0000292.1 P24941 DB08247 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE experimental CC(C)C1=NC2=C(OCC3CCCCC3)N=C(N)N=C2N1 1 0
MS3_0000292.1 P24941 DB08182 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine experimental CCCOC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1 1 0
MS3_0000292.1 P24941 DB02603 1-Amino-6-Cyclohex-3-Enylmethyloxypurine experimental NC1=NC(OCC2CCCCC2)=C2N=CNC2=C1 1 0
MS3_0000292.1 P24941 DB03307 4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide experimental NC1=NC=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=C1 1 0
MS3_0000292.1 P24941 DB02647 N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide experimental O=C(NC1=CC(=NN1)C1CC1)C1=CC=CC=C1 1 0
MS3_0000292.1 P24941 DB03365 4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline experimental COC1=CC2=NC=NC(NC3=CC(O)=CC=C3)=C2C=C1OC 1 0
MS3_0000292.1 P24941 DB02733 Purvalanol experimental [H][C@@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC=C(C(O)=O)C(Cl)=C2)=N1)C(C)C 1 1
MS3_0000292.1 P24941 DB06983 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol experimental OCC1=C2N=C(C=C(NCC3=CN=CC=C3)N2N=C1)C1=CC=CC=C1 1 0
MS3_0000292.1 P24941 DB03428 SU9516 experimental COC1=CC=C2NC(=O)\C(=C/C3=CN=CN3)C2=C1 1 0
MS3_0000292.1 P24941 DB02833 [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine experimental CC1=C(SC(N)=N1)C1=NC(NC2=CC=CC(=C2)[N+]([O-])=O)=NC=C1 1 0
MS3_0000292.1 P24941 DB07024 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE experimental CC1=CC(N2CCCS2(=O)=O)=C2OC(=C(O)C(=O)C2=C1)C1=CC=C(O)C(O)=C1 1 0
MS3_0000292.1 P24941 DB03490 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole experimental C1C2=C(C=CC=C2)C2=NNC(=C12)C1=CC=NC=C1 1 0
MS3_0000292.1 P24941 DB07501 (2S)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol experimental [H]N(C1=CC=C(OC[C@@H](O)CN(C)C)C=C1)C1=NC=C(Br)C(=N1)N([H])C1=CC=CC=C1 1 1
MS3_0000292.1 P24941 DB03496 Alvocidib experimental CN1CC[C@@H]([C@H](O)C1)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1Cl 1 0
MS3_0000292.1 P24941 DB07054 (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL experimental [H][C@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC(=C3)C(F)(F)F)=C2)C=C1)CN(C)C 1 1
MS3_0000292.1 P24941 DB07504 (2R)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol experimental [H]N(C1=CC=C(OC[C@H](O)CN(C)C)C=C1)C1=NC=C(Br)C(=N1)N([H])C1=CC=CC=C1 1 1
MS3_0000292.1 P24941 DB07065 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine experimental ClC1=C(Cl)C(=CC=C1)C1=NC2=C(SC#N)C=NN2C(NCC2=CC=NC=C2)=C1 1 0
MS3_0000292.1 P24941 DB07529 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE experimental N=C1NC(=O)\C(S1)=C/C1=CC=CC=N1 1 0
MS3_0000292.1 P24941 DB07534 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O 1 0
MS3_0000292.1 P24941 DB07126 O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE experimental NS(=O)(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 1 1
MS3_0000292.1 P24941 DB07538 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(C=C1C(F)(F)F)C1=CC=C(O1)\C=C1/SC(=N)NC1=O 1 0
MS3_0000292.1 P24941 DB07531 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=O)NC1=O 1 0
MS3_0000292.1 P24941 DB07750 (2R)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol experimental [H]N(C1=CC=C(OC[C@H](O)CN(C)C)C=C1)C1=NC=CC(=N1)N([H])C1=C(Cl)C=CC(Cl)=C1 1 1
MS3_0000292.1 P24941 DB07533 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE experimental CNS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O 1 0
MS3_0000292.1 P24941 DB07539 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID experimental OC(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O 1 0
MS3_0000292.1 P24941 DB07751 (2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol experimental [H]N(C1=CC=C(OC[C@@H](O)CN(C)C)C=C1)C1=CC(=NC=N1)N([H])C1=C(F)C=CC=C1F 1 1
MS3_0000292.1 P24941 DB07540 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE experimental C\C(C1=CC=C(O1)C1=CC=C(C=C1)S(N)(=O)=O)=C1\SC(=N)NC1=O 1 0
MS3_0000292.1 P24941 DB07755 (2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol experimental [H]N(C1=CC=C(OC[C@@H](O)CN(C)C)C=C1)C1=NC=CC(=N1)N([H])C1=C(Cl)C=CC(Cl)=C1 1 1
MS3_0000292.1 P24941 DB07562 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE experimental CN(C)C1=CC=C(NC2=NC(=CC=N2)C2=C(C)N=C(C)S2)C=C1 1 0
MS3_0000292.1 P24941 DB07761 (2R)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol experimental [H]N(C1=CC=C(OC[C@H](O)CN(C)C)C=C1)C1=CC(=NC=N1)N([H])C1=C(F)C=CC=C1F 1 1
MS3_0000292.1 P24941 DB07790 N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE experimental COCCNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C(C)C)C=C1 1 1
MS3_0000292.1 P24941 DB04518 3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol experimental CC1=NC(C)=C(S1)C1=NC(NC2=CC=CC(O)=C2)=NC=C1 1 0
MS3_0000292.1 P24941 DB04607 PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE experimental NS(=O)(=O)C1=CC=C(NC2=CN3C=C(C=CC3=N2)C(=O)C2=C(Cl)C=CC=C2Cl)C=C1 1 0
MS3_0000292.1 P24941 DB04662 OLOMOUCINE II experimental [H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=CC=C2O)=N1 1 1
MS3_0000292.1 P24941 DB07137 (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE experimental [H][C@@](C)(C(=O)\N=C1/C=C(N=N1)C1CC1)C1=CC=C(C=C1)N1CCN=C1O 1 0
MS3_0000292.1 P24941 DB04669 TRIAZOLOPYRIMIDINE experimental BrC1=CC=CC(=C1)C1=NC2=[N+](NC=N2)C(NCC2=CC=NC=C2)=C1 1 0
MS3_0000292.1 P24941 DB07163 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE experimental NCCNC1=CC(C2=CC=CN2)=C2C(=O)NC3=CC=C(F)C1=C23 1 0
MS3_0000292.1 P24941 DB05037 AT7519 investigational
MS3_0000292.1 P24941 DB07612 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE experimental CC(C)(C)NC1=NC(=NC2=C1C=C(C=C2)C1=CC=CC(N)=C1)C(F)(F)F 1 0
MS3_0000292.1 P24941 DB07164 N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine experimental C1CC1NC1=NC(=CC=N1)C1=C2C=CC=NN2N=C1 1 0
MS3_0000292.1 P24941 DB07493 (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE experimental BrC1=CC2=C(NC(=O)\C2=C2/NC3=C(C=CC=C3)C2=O)C=C1 1 0
MS3_0000292.1 P24941 DB06616 Bosutinib approved COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl 0 1
MS3_0000292.1 P24941 DB02091 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine experimental CC1=NC(C)=C(S1)C1=NC(N)=NC=C1 1 0
MS3_0000292.1 P24941 DB07179 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide experimental CC1=C(C=CC=C1)C1=NC2=C(Br)C=NN2C(NCC2=C[N+]([O-])=CC=C2)=C1 1 0
MS3_0000292.1 P24941 DB07618 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE experimental NCC1CCN(CC(=O)NC2=CC=CC3=C2C(=O)C2=C(NN=C32)C2CCCCC2)CC1 1 0
MS3_0000292.1 P24941 DB02116 Olomoucine experimental CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1 1 1
MS3_0000292.1 P24941 DB07622 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA experimental CN1CCN(CC1)NC(=O)NC1=CC=CC2=C1C(=O)C1=C(NN=C21)C1=C(C)N=C(C)S1 1 0
MS3_0000292.1 P24941 DB02197 4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide experimental NS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C3C=CC=CN23)C=C1 1 0
MS3_0000292.1 P24941 DB08125 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE experimental O=C1NC2=CC=CC=C2\C1=C\NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 1 0
MS3_0000292.1 P24941 DB07685 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(NC2=CC(OCC3CCCCC3)=NC3=NC=NN23)C=C1 1 1
MS3_0000292.1 P24941 DB08126 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE experimental NC(=N)NS(=O)(=O)C1=CC=C(N\C=C2/C(=O)NC3=C2C=CC=C3)C=C1 1 0
MS3_0000292.1 P24941 DB02297 2-Amino-6-Chloropyrazine experimental NC1=CN=CC(Cl)=N1 1 0
MS3_0000292.1 P24941 DB08135 N-phenyl-1H-pyrazole-3-carboxamide experimental O=C(NC1=CC=CC=C1)C1=NNC=C1 1 0
MS3_0000292.1 P24941 DB07686 4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(NC2=CC(NC3CCCCC3)=NC3=NC=NN23)C=C1 1 0
MS3_0000292.1 P24941 DB08132 5-hydroxynaphthalene-1-sulfonamide experimental NS(=O)(=O)C1=C2C=CC=C(O)C2=CC=C1 1 0
MS3_0000292.1 P24941 DB08136 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide experimental CC(=O)NC1=CNN=C1C(=O)NC1=CC=C(F)C=C1 1 0
MS3_0000292.1 P24941 DB08133 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide experimental NS(=O)(=O)C1=CC=C(NC(=O)C2=NNC3=C2C=CC=C3)C=C1 1 0
MS3_0000292.1 P24941 DB08137 (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide experimental FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=CC=CC=C2)C=C1 1 0
MS3_0000292.1 P24941 DB03583 (2e,3s)-3-Hydroxy-5'-[(4-Hydroxypiperidin-1-Yl)Sulfonyl]-3-Methyl-1,3-Dihydro-2,3'-Biindol-2'(1'h)-One experimental OC1CCN(CC1)S(=O)(=O)C1=CC2=C(C=C1)NC(=O)\C2=C1/NC2=C(C=CC=C2)[C@]1(C)O 1 0
MS3_0000292.1 P24941 DB08134 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide experimental NS(=O)(=O)C1=CC=C(NC2=NC(Cl)=CN=C2)C=C1 1 0
MS3_0000292.1 P24941 DB03663 1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol experimental CC(C)C(=O)COC1=NC(N)=NC2=C1NC=N2 1 0
MS3_0000292.1 P24941 DB08138 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide experimental FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=C(F)C=CC=C2F)C=C1 1 0
MS3_0000292.1 P24941 DB06844 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE experimental O=C1N=C2C=CC3=C(SC=N3)C2=C1CNC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 1 0
MS3_0000292.1 P24941 DB08139 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile experimental CC(C)NC1=CC(Cl)=NC2=C(C=NN12)C#N 1 0
MS3_0000292.1 P24941 DB03737 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 experimental [H][C@](C)(O)[C@]([H])(N)[C@]([H])(O)C#CC1=C(F)C=CC2=C1\C(=C\C1=C(OC)C=CN1)C(=O)N2 1 1
MS3_0000292.1 P24941 DB06888 (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 experimental [H][C@]12CN(CCN3NC4=C(C=CC=C4C3=O)C3=NC4=C(NC3=O)C=CC=C4O1)[C@]([H])(C)C2 1 0
MS3_0000292.1 P24941 DB03801 Lysine Nz-Carboxylic Acid experimental N[C@@H](CCCCNC(O)=O)C(O)=O 1 0
MS3_0000292.1 P24941 DB06944 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(2-naphthyl)acetamide experimental O=C(CC1=CC2=C(C=CC=C2)C=C1)NC1=CC(=NN1)C1CC1 1 0
MS3_0000292.1 P24941 DB04006 [2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone experimental NC1=C(N2C=C(C=CC2=N1)C(=O)C1=C(F)C=CC=C1F)C(=O)C1=CC=CC=C1 1 0
MS3_0000292.1 P24941 DB06948 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE experimental C(OC1=C2NC=NC2=NC(NC2=CC=CC=C2)=N1)C1CCCCC1 1 0
MS3_0000292.1 P24941 DB06976 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 experimental [H][C@]1(CCCN1)C1=CC(NC(=O)NC2=CC=CC3=C2[C@]2([H])CCCN2C3=O)=NN1 1 0
MS3_0000303.1 P52732 DB08198 [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE experimental [H][C@@]1(NC(=S)N(C)C(C)=C1C(=O)C1=CC=CC=C1)C1=CC(O)=CC=C1 1 0
MS3_0000303.1 P52732 DB08239 (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE experimental [H][C@]1(C=C(CN1C(=O)N(C)C1CCNCC1)C1=CC(F)=CC=C1F)C1=CC=CC=C1 1 0
MS3_0000303.1 P52732 DB08244 (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE experimental [H][C@](N)(C1CC1)C(=O)N1CC(=C[C@@]1([H])C1=CC=CC=C1)C1=CC(F)=CC=C1F 1 0
MS3_0000303.1 P52732 DB08246 (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE experimental [H][C@]1(C=C(CN1C(=O)N(C)C)C1=CC(F)=CC=C1F)C1=CC=CC=C1 1 0
MS3_0000303.1 P52732 DB08250 (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE experimental CCNC(=O)N1N=C(C[C@@]1(CCCN)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1 1 1
MS3_0000303.1 P52732 DB03996 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol experimental [H][C@]1(CC(=NN1C(C)=O)C1=C(Cl)C=CC=C1)C1=CC=CC(O)=C1 1 0
MS3_0000303.1 P52732 DB04331 Monastrol experimental [H][C@]1(NC(=S)NC(C)=C1C(=O)OCC)C1=CC=CC(O)=C1 1 0
MS3_0000303.1 P52732 DB07064 (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE experimental [H][C@@]1(CN(CC2=C1C=CC(C)=C2C)C(=O)N(C)C)C1=CC(O)=CC=C1 1 0
MS3_0000303.1 P52732 DB08032 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE experimental CCN(CC)C(=O)C1=C(NC(=O)C2=CC=CS2)SC2=C1CCCC2 0 0
MS3_0000303.1 P52732 DB08033 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE experimental [H][C@@]1(C)CCC2=C(C1)C(C(=O)N(CC)CC)=C(NC(=O)C1=CC=CS1)S2 0 0
MS3_0000303.1 P52732 DB08037 (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide experimental [H][C@@]1(F)CN(C)CC[C@]1([H])N(C)C(=O)N1CC(=C[C@@]1(CO)C1=CC=CC=C1)C1=CC(F)=CC=C1F 1 0
MS3_0000304.1 Q9UGI9 DB00945 Acetylsalicylic acid approved CC(=O)OC1=CC=CC=C1C(O)=O 1 0
MS3_0000305.1 P17802 DB03366 Imidazole experimental N1C=CN=C1 1 0
MS3_0000305.1 P17802 DB09462 Glycerin approved OCC(O)CO 1 0
MS3_0000305.1 P17802 DB00173 Adenine approved NC1=C2NC=NC2=NC=N1 1 0
MS3_0000305.1 P17802 DB02379 Beta-D-Glucose experimental OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 1 0
MS3_0000310.1 P09429 DB05869 Ethyl pyruvate investigational CCOC(=O)C(C)=O 1 0
MS3_0000328.1 P42892 DB07171 5-(2-hydroxyethyl)nonane-1,9-diol experimental OCCCCC(CCO)CCCCO 1 0
MS3_0000341.1 P19113 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_0000341.1 P19113 DB00117 Histidine approved N[C@@H](CC1=CN=CN1)C(O)=O 1 0
MS3_0000344.1 P26196 DB01694 D-tartaric acid experimental O[C@@H]([C@@H](O)C(O)=O)C(O)=O 1 0
MS3_0000365.1 Q15031 DB00149 L-Leucine approved CC(C)C[C@H](N)C(O)=O 1 0
MS3_0000372.1 Q8N1G2 DB00118 Ademetionine approved [H][C@](N)(CC[S+](C)C[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C([O-])=O 1 1
MS3_0000391.1 P53779 DB03084 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine experimental CCCN1C(=NC(=C1C1=CC=NC(NC2CC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCN(C)CC1 0 1
MS3_0000391.1 P53779 DB06933 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide experimental CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C1=CN=C2C=CC=C(NC3=CC=CC=N3)C2=C1 1 0
MS3_0000391.1 P53779 DB07010 N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE experimental ClC1=CC(=CC=C1)C1=CNN=C1C1=CNC(=C1)C(=O)NCC1=CC=CC=C1 1 0
MS3_0000391.1 P53779 DB07217 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide experimental FC1=CC=CC=C1C(=O)NC1=C(C#N)C2=C(CCCC2)S1 1 0
MS3_0000391.1 P53779 DB08005 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide experimental CCNC(=O)N1CCC(CC1)NC1=NC(C2=CNC3=CC=CC=C23)=C(Cl)C=N1 1 0
MS3_0000391.1 P53779 DB08010 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime experimental O\N=C1/C(=O)N(CC2=C3OCOCC3=CC(F)=C2)C2=CC=CC(\C=C\C3=CC=CC=C3)=C12 1 0
MS3_0000391.1 P53779 DB08011 (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime experimental O\N=C1\C(=O)N(CC2=C3OCOCC3=CC(F)=C2)C2=CC=C(F)C=C12 1 0
MS3_0000391.1 P53779 DB08015 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime experimental O\N=C1/C(=O)N(CC2=CC(F)=CC3=C2OCOC3)C2=CC=CC(=C12)C1=CC=CC=C1 1 0
MS3_0000391.1 P53779 DB08021 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide experimental ClC1=C(N2CCN(CC#C)CC2)C(NC(=O)C2=CC=C(Br)O2)=CC=C1 1 0
MS3_0000391.1 P53779 DB08023 N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine experimental CN(C1CCCCC1)C1=NC(=CC=N1)C1=CN=C2C=CC=CN12 1 0
MS3_0000391.1 P53779 DB01782 2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One experimental O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2 1 0
MS3_0000391.1 P53779 DB08025 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE experimental [H][C@@]1(CC[C@@]([H])(CC1)C(=O)NC1=CC(=CC=N1)C1=CC(NC2=CC=C(F)C=C2)=NC=C1)OC 1 1
MS3_0000391.1 P53779 DB08555 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline experimental COC1=CC2=C(C=C1Cl)C(=NCC2)C1=CC=CC(Br)=C1 1 0
MS3_0000391.1 P53779 DB02388 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine experimental CCCN1C(=NC(=C1C1=CC=NC(NC2CCCCC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCNCC1 0 1
MS3_0000391.1 P53779 DB03623 9-(4-Hydroxyphenyl)-2,7-Phenanthroline experimental OC1=CC=C(C=C1)C1=CC2=C(C=CC3=C2C=NC=C3)N=C1 1 0
MS3_0000391.1 P53779 DB08026 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide experimental CNC(=O)CN1CCC(CC1)NC1=NC(=CC=N1)C1=CN=C2C=CC=CN12 1 0
MS3_0000391.1 P53779 DB04395 Phosphoaminophosphonic Acid-Adenylate Ester experimental NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)NP(O)(O)=O)[C@H](O)[C@H]1O 0 1
MS3_0000392.1 P45984 DB07020 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide experimental O=C(NC1=CC(=CC=C1)C1=NNC2=CC=C(C=C12)C1=NNC=N1)C1=CC=CO1 1 0
MS3_0000402.1 Q14145 DB08908 Dimethyl fumarate approved [H]\C(=C(\[H])C(=O)OC)C(=O)OC 1 0
MS3_0000402.1 Q14145 DB11638 Artenimol approved
MS3_0000413.1 P07237 DB01593 Zinc approved [Zn] 1 0
MS3_0000413.1 P07237 DB03615 Ribostamycin approved [H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O 0 1
MS3_0000413.1 P07237 DB09130 Copper approved [Cu] 1 0
MS3_0000419.1 Q14103 DB11638 Artenimol approved
MS3_0000422.1 Q15303 DB08916 Afatinib approved CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1 1 1
MS3_0000422.1 Q15303 DB12267 Brigatinib approved COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1 0 1
MS3_0000451.1 P34897 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_0000451.1 P34897 DB00116 Tetrahydrofolic acid nutraceutical NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1 0 1
MS3_0000451.1 P34897 DB00145 Glycine approved NCC(O)=O 1 0
MS3_0000456.1 P28472 DB00241 Butalbital approved CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O 1 0
MS3_0000456.1 P28472 DB01559 Clotiazepam approved CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl 1 0
MS3_0000456.1 P28472 DB00273 Topiramate approved [H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2 1 0
MS3_0000456.1 P28472 DB01567 Fludiazepam approved CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F 1 0
MS3_0000456.1 P28472 DB00292 Etomidate approved CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1 1 0
MS3_0000456.1 P28472 DB00306 Talbutal approved CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O 1 0
MS3_0000456.1 P28472 DB00312 Pentobarbital approved CCCC(C)C1(CC)C(=O)NC(=O)NC1=O 1 0
MS3_0000456.1 P28472 DB01205 Flumazenil approved CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1 1 0
MS3_0000456.1 P28472 DB00334 Olanzapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 1 0
MS3_0000456.1 P28472 DB00546 Adinazolam approved CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12 1 0
MS3_0000456.1 P28472 DB00349 Clobazam approved CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O 1 0
MS3_0000456.1 P28472 DB00592 Piperazine approved C1CNCCN1 1 0
MS3_0000456.1 P28472 DB00371 Meprobamate approved CCCC(C)(COC(N)=O)COC(N)=O 1 0
MS3_0000456.1 P28472 DB00602 Ivermectin approved CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O 0 1
MS3_0000456.1 P28472 DB00683 Midazolam approved CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12 1 0
MS3_0000456.1 P28472 DB00690 Flurazepam approved CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F 1 1
MS3_0000456.1 P28472 DB00801 Halazepam approved FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 1 0
MS3_0000456.1 P28472 DB00628 Clorazepate approved OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 1 0
MS3_0000456.1 P28472 DB01588 Prazepam approved ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1 1 0
MS3_0000456.1 P28472 DB00659 Acamprosate approved CC(=O)NCCCS(O)(=O)=O 1 0
MS3_0000456.1 P28472 DB01589 Quazepam approved FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2 0 0
MS3_0000456.1 P28472 DB00753 Isoflurane approved FC(F)OC(Cl)C(F)(F)F 1 0
MS3_0000456.1 P28472 DB01594 Cinolazepam approved OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N(CCC#N)C1=O 1 0
MS3_0000456.1 P28472 DB00794 Primidone approved CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 1 0
MS3_0000456.1 P28472 DB01236 Sevoflurane approved FCOC(C(F)(F)F)C(F)(F)F 1 0
MS3_0000456.1 P28472 DB01437 Glutethimide approved CCC1(CCC(=O)NC1=O)C1=CC=CC=C1 1 0
MS3_0000456.1 P28472 DB01708 Prasterone approved [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C 1 0
MS3_0000456.1 P28472 DB00818 Propofol approved CC(C)C1=CC=CC(C(C)C)=C1O 1 0
MS3_0000456.1 P28472 DB01956 Taurine approved NCCS(O)(=O)=O 1 0
MS3_0000456.1 P28472 DB00829 Diazepam approved CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 1 0
MS3_0000456.1 P28472 DB09118 Stiripentol approved CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1 1 0
MS3_0000456.1 P28472 DB00842 Oxazepam approved OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 1 0
MS3_0000456.1 P28472 DB11582 Thiocolchicoside approved COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(SC)=CC=C3C2=C1OC 0 1
MS3_0000456.1 P28472 DB00897 Triazolam approved CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12 1 0
MS3_0000456.1 P28472 DB00898 Ethanol approved CCO 1 0
MS3_0000456.1 P28472 DB01215 Estazolam approved ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1 1 0
MS3_0000456.1 P28472 DB01544 Flunitrazepam approved CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F 1 0
MS3_0000456.1 P28472 DB00237 Butabarbital approved CCC(C)C1(CC)C(=O)NC(=O)NC1=O 1 0
MS3_0000456.1 P28472 DB01558 Bromazepam approved BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1 1 0
MS3_0000456.1 P28472 DB00402 Eszopiclone approved CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1 1 0
MS3_0000456.1 P28472 DB01028 Methoxyflurane approved COC(F)(F)C(Cl)Cl 1 0
MS3_0000456.1 P28472 DB01049 Ergoloid mesylate approved
MS3_0000456.1 P28472 DB01068 Clonazepam approved [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1 1 0
MS3_0000456.1 P28472 DB01107 Methyprylon approved CCC1(CC)C(=O)NCC(C)C1=O 1 0
MS3_0000456.1 P28472 DB00231 Temazepam approved CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1 1 0
MS3_0000456.1 P28472 DB01159 Halothane approved FC(F)(F)C(Cl)Br 1 0
MS3_0000456.1 P28472 DB01595 Nitrazepam approved [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1 1 0
MS3_0000456.1 P28472 DB00425 Zolpidem approved CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1 1 0
MS3_0000456.1 P28472 DB06716 Fospropofol approved CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O 1 0
MS3_0000456.1 P28472 DB01189 Desflurane approved FC(F)OC(F)C(F)(F)F 1 0
MS3_0000456.1 P28472 DB12458 Muscimol investigational NCC1=CC(O)=NO1 1 0
MS3_0000456.1 P28472 DB00431 Lindane approved Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl 1 0
MS3_0000456.1 P28472 DB00186 Lorazepam approved OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2 1 0
MS3_0000456.1 P28472 DB00404 Alprazolam approved CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12 1 0
MS3_0000456.1 P28472 DB00189 Ethchlorvynol approved [H]C(Cl)=CC(O)(CC)C#C 1 0
MS3_0000456.1 P28472 DB00463 Metharbital withdrawn CCC1(CC)C(=O)NC(=O)N(C)C1=O 1 0
MS3_0000456.1 P28472 DB00228 Enflurane approved FC(F)OC(F)(F)C(F)Cl 1 0
MS3_0000456.1 P28472 DB00475 Chlordiazepoxide approved CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1 1 0
MS3_0000456.1 P28472 DB00543 Amoxapine approved ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1 1 0
MS3_0000460.1 Q9ULB1 DB11093 Calcium Citrate approved [Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O 1 0
MS3_0000460.1 Q9ULB1 DB11348 Calcium Phosphate approved [Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O 1 0
MS3_0000464.1 Q5XXA6 DB04941 Crofelemer approved
MS3_0000465.1 Q92887 DB00171 ATP investigational NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O 0 1
MS3_0000465.1 Q92887 DB01138 Sulfinpyrazone approved O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1 1 1
MS3_0000472.1 P32929 DB00151 L-Cysteine approved N[C@@H](CS)C(O)=O 1 0
MS3_0000472.1 P32929 DB02328 2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid experimental [H]\C(CP(O)(O)=O)=C(\[H])/C(=N\CC1=C(COP(O)(O)=O)C=NC(C)=C1O)/C(O)=O 0 0
MS3_0000472.1 P32929 DB03928 Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol experimental OC(=O)CSC1=NC(=NO1)C1=CC=CC(Cl)=C1 1 0
MS3_0000472.1 P32929 DB04217 L-2-amino-3-butynoic acid experimental N[C@@H](C#C)C(O)=O 1 0
MS3_0000472.1 P32929 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_0000483.1 P51149 DB04315 Guanosine-5'-Diphosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 1
MS3_0000484.1 Q14145 DB08908 Dimethyl fumarate approved [H]\C(=C(\[H])C(=O)OC)C(=O)OC 1 0
MS3_0000484.1 Q14145 DB11638 Artenimol approved
MS3_0000493.1 Q9UL54 DB04522 Dexfosfoserine experimental N[C@@H](COP(O)(O)=O)C(O)=O 1 0
MS3_0000494.1 P07711 DB03661 Cysteinesulfonic Acid experimental N[C@@H](CS(O)(=O)=O)C(O)=O 1 0
MS3_0000494.1 P07711 DB07477 Felbinac experimental OC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1 1 0
MS3_0000501.1 P26196 DB01694 D-tartaric acid experimental O[C@@H]([C@@H](O)C(O)=O)C(O)=O 1 0
MS3_0000512.1 Q86UW7 DB11093 Calcium Citrate approved [Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O 1 0
MS3_0000512.1 Q86UW7 DB11348 Calcium Phosphate approved [Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O 1 0
MS3_0000518.1 Q92993 DB01992 Coenzyme A investigational CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS 0 1
MS3_0000518.1 Q92993 DB02039 S-Acetyl-Cysteine experimental [H][C@](N)(CSC(C)=O)C(O)=O 1 0
MS3_0000531.1 Q8TAB3 DB01373 Calcium approved [Ca] 1 0
MS3_0000550.1 Q9Y2Q0 DB00144 Phosphatidyl serine approved CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O 1 0
MS3_0000552.1 P06241 DB01254 Dasatinib approved CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1 1 1
MS3_0000552.1 P06241 DB02078 1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane experimental COCCOCCOCCOC 1 0
MS3_0000556.1 O75340 DB11093 Calcium Citrate approved [Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O 1 0
MS3_0000556.1 O75340 DB11348 Calcium Phosphate approved [Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O 1 0
MS3_0000556.1 O75340 DB01373 Calcium approved [Ca] 1 0
MS3_0000556.1 O75340 DB01593 Zinc approved [Zn] 1 0
MS3_0000557.1 O75340 DB11093 Calcium Citrate approved [Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O 1 0
MS3_0000557.1 O75340 DB11348 Calcium Phosphate approved [Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O 1 0
MS3_0000557.1 O75340 DB01373 Calcium approved [Ca] 1 0
MS3_0000557.1 O75340 DB01593 Zinc approved [Zn] 1 0
MS3_0000563.1 Q9NQX3 DB01942 Formic Acid approved OC=O 1 0
MS3_0000563.1 Q9NQX3 DB03366 Imidazole experimental N1C=CN=C1 1 0
MS3_0000563.1 Q9NQX3 DB03766 Propanoic Acid experimental CCC(O)=O 1 0
MS3_0000576.1 P08183 DB09031 Miltefosine approved CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C 1 0
MS3_0000576.1 P08183 DB00171 ATP investigational NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O 0 1
MS3_0000576.1 P08183 DB00778 Roxithromycin approved 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]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 0 1
MS3_0000576.1 P08183 DB04877 Voacamine approved [H][C@@]12C[C@H](CC)[C@]3([H])N(C1)CCC1=C(NC4=CC(=C(OC)C=C14)[C@@]1([H])C[C@]4([H])C(C(=O)OC)[C@@]([H])(CC5=C1NC1=CC=CC=C51)N(C)C\C4=C\C)[C@@]3(C2)C(=O)OC 0 1
MS3_0000576.1 P08183 DB04881 Elacridar investigational COC1=CC=CC2=C1NC1=C(C=CC=C1C(=O)NC1=CC=C(CCN3CCC4=CC(OC)=C(OC)C=C4C3)C=C1)C2=O 0 1
MS3_0000576.1 P08183 DB04905 Tesmilifene investigational CCN(CC)CCOC1=CC=C(CC2=CC=CC=C2)C=C1 1 0
MS3_0000576.1 P08183 DB05449 FM-VP4 investigational
MS3_0000587.1 P27487 DB07328 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE experimental [H][C@]1(CNC(=O)NC2=CC=C(C=C2)C(=O)OC)CC[C@]([H])(N1)C(=O)N1CCC[C@@]1([H])CN 1 1
MS3_0000587.1 P27487 DB06994 (2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine experimental [H][C@@](N)(C(F)=C1CCCC1)[C@]([H])(CC1CC1)C1=NC(=NO1)C1=CC=C(C=C1Cl)S(C)(=O)=O 1 1
MS3_0000587.1 P27487 DB07356 (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE experimental [H][C@](N)(C1CCCC1)C(=O)N1[C@]([H])(CN)CC[C@]1([H])C#C 1 0
MS3_0000587.1 P27487 DB07015 (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine experimental [H][C@]1(N)CN(C[C@@]1([H])C(=O)N1CCCC1)C(=O)C1=CN=C2C=CC=CC2=N1 1 0
MS3_0000587.1 P27487 DB07412 1-biphenyl-2-ylmethanamine experimental NCC1=C(C=CC=C1)C1=CC=CC=C1 1 0
MS3_0000587.1 P27487 DB07465 (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 experimental [H][C@@](N)(C(=O)N1[C@@]2([H])C[C@@]2([H])C[C@@]1([H])C#N)[C@]12C[C@@]3([H])C[C@]([H])(C[C@](O)(C3)C1)C2 1 0
MS3_0000587.1 P27487 DB07482 (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE experimental [H][C@]1(CCCN1C(=O)[C@]1([H])CCCN1)B(O)O 1 0
MS3_0000587.1 P27487 DB03660 4-Iodo-L-phenylalanine experimental [H][C@](N)(CC1=CC=C(I)C=C1)C(O)=O 1 0
MS3_0000587.1 P27487 DB07666 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE experimental [H][C@]1(N)CN(C[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=CC(=NC=N1)C1=CC(=CC=C1)S(C)(=O)=O 1 0
MS3_0000587.1 P27487 DB04491 Diisopropylphosphono Group experimental CC(C)OP(=O)OC(C)C 1 0
MS3_0000587.1 P27487 DB08672 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE experimental [H][C@@](C)(CCC1=CC=C(C=C1)C(N)=O)NCC(=O)C1=CC=C(F)C=C1 1 0
MS3_0000587.1 P27487 DB04577 1-(1-phenylcyclopentyl)methylamine experimental NCC1(CCCC1)C1=CC=CC=C1 1 0
MS3_0000587.1 P27487 DB07779 N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE experimental [H][C@](N)(CC(=O)N1CCC[C@@]1([H])CNC(=O)C1=CC=CC=C1)CC1=C(F)C=CC=C1 1 1
MS3_0000587.1 P27487 DB04578 (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide experimental [H][C@](N)(CC(=O)N1CC2=CC=CC=C2C[C@@]1([H])C(N)=O)CC1=CC=CC=C1F 1 0
MS3_0000587.1 P27487 DB07021 (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine experimental [H][C@]1(N)CN2C(C[C@]1([H])C1=CC(F)=C(F)C=C1F)=NC1=C2C=CN=C1 1 0
MS3_0000587.1 P27487 DB07067 (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE experimental [H][C@@](N)(C(=O)N1CCCC1)[C@]([H])(C)C1=NC(=NO1)C1=CC=C(C=C1)S(C)(=O)=O 1 0
MS3_0000587.1 P27487 DB07072 (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 experimental [H][C@@]1(CC[C@]([H])(C2=C(F)C=C(F)C(F)=C2)[C@@]([H])(N)C1)N1CCN2C(C1)=NN=C2C(F)(F)F 1 0
MS3_0000587.1 P27487 DB08445 (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE experimental [H][C@]1(N)CN(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)C1=CC(=NC=N1)C1=CC=C(OC)N=C1 1 0
MS3_0000587.1 P27487 DB07081 (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 experimental [H][C@](N)(CC(=O)N1CCN2N=C(N=C2[C@@]1([H])C)C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1 1 0
MS3_0000587.1 P27487 DB08504 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 experimental [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C(=O)N(C)C)C1=CC=C(C=C1)C1=CN2N=CN=C2C=C1 1 0
MS3_0000587.1 P27487 DB07092 (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 experimental [H][C@@](N)(C(=O)N1CCC(F)(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CN2N=CN=C2C=C1 1 0
MS3_0000587.1 P27487 DB08530 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE experimental CN1C2=C(N(CC3=CC=CC=C3)C(=N2)N2CC[NH2+]CC2)C(=O)N(C)C1=O 1 0
MS3_0000587.1 P27487 DB07135 (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 experimental [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CC=CC2=NC=NN12 1 0
MS3_0000587.1 P27487 DB08588 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE experimental [H][C@@]1(N)CCCN(C1)C1=NC2=C(C=CC=C2)C(=O)N1CC1=C(C=CC=C1)C#N 1 0
MS3_0000587.1 P27487 DB04876 Vildagliptin approved OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N 1 0
MS3_0000587.1 P27487 DB05001 PSN9301 investigational
MS3_0000587.1 P27487 DB06127 KRP-104 investigational
MS3_0000587.1 P27487 DB06203 Alogliptin approved CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O 1 0
MS3_0000587.1 P27487 DB06335 Saxagliptin approved N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 1 0
MS3_0000587.1 P27487 DB06880 (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE experimental [H][C@](N)(C1CCCC1)C(=O)N1[C@]([H])(CN)CC[C@]1([H])C#CC 1 0
MS3_0000587.1 P27487 DB06939 N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE experimental [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C)[C@@]1([H])CC[C@@]([H])(CC1)N(C)C(C)=O 1 0
MS3_0000587.1 P27487 DB07271 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE experimental [H][C@](N)(CC(=O)N1CCCN=C(O)C1([H])CC(F)(F)F)CC1=CC(F)=C(F)C=C1F 1 0
MS3_0000587.1 P27487 DB06993 (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 experimental [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@]([H])(CC1CC1)C1([H])N[C@]([H])(NO1)C1=C(F)C=C(C=C1)S(C)(=O)=O 1 1
MS3_0000587.1 P27487 DB08743 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE experimental [H][C@@]1(N)CCCN(C1)C1=NC2=C(N1CC1=CC=CC=C1C#N)C(=O)N(C)C(=O)N2C 1 0
MS3_0000587.1 P27487 DB07830 (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE experimental [H][C@]1(N)CN(CCC2=CC=C3OCOC3=C2)C(=O)C[C@]1([H])C1=CC(F)=C(F)C=C1F 1 0
MS3_0000587.1 P27487 DB08882 Linagliptin approved CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1 1 0
MS3_0000587.1 P27487 DB07851 (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE experimental [H][C@]1(N)CCN(C[C@@]1([H])C1=CC(C)=CC=C1)C1=CC(OC)=C(OC)C=C1 1 0
MS3_0000587.1 P27487 DB11723 Dutogliptin investigational OB(O)[C@@H]1CCCN1C(=O)CN[C@@H]1CCNC1 1 0
MS3_0000587.1 P27487 DB01076 Atorvastatin approved CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1 0 1
MS3_0000587.1 P27487 DB01261 Sitagliptin approved N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F 1 0
MS3_0000587.1 P27487 DB07154 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE experimental [H][C@](N)(CC(=O)N1CCCNC(=O)[C@@]1([H])C)CC1=C(F)C=C(F)C(F)=C1 1 0
MS3_0000587.1 P27487 DB01884 2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One experimental [H][C@](N)(C(C)C)C(=O)N1CCCC1 1 0
MS3_0000587.1 P27487 DB08024 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE experimental [H][C@](N)(CC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])CN 1 0
MS3_0000587.1 P27487 DB02004 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine experimental COC1=CC(=CC(OC)=C1)C1=NC(=C(CN)C(N)=N1)C1=CC=C(Cl)C=C1Cl 1 0
MS3_0000587.1 P27487 DB07181 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide experimental [H][C@@](N)(CC1=CC(F)=CC=C1F)C1=CC=C(C=C1)C1=CC=CC(=C1)C(N)=O 1 0
MS3_0000587.1 P27487 DB03253 (2s)-Pyrrolidin-2-Ylmethylamine experimental NC[C@@H]1CCCN1 1 0
MS3_0000587.1 P27487 DB08044 (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE experimental [H][C@]1(N)CC(=CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C(=O)N1CCN2C(C1)=NN=C2C(F)(F)F 1 0
MS3_0000587.1 P27487 DB07193 (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine experimental [H][C@]1(N)CN2C(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)=NC1=CC(=CC=C21)S(C)(=O)=O 1 0
MS3_0000587.1 P27487 DB08051 (2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE experimental [H][C@](N)(CC(=O)N1CCCCCN1C(=O)C1=CC=CC=C1)CC1=C(F)C=C(F)C(F)=C1 1 0
MS3_0000587.1 P27487 DB07239 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile experimental CN1C=NC2=CC(C#N)=C(C(CN)=C12)C1=C(Cl)C=CC=C1 1 0
MS3_0000587.1 P27487 DB08164 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE experimental [H][C@]1(N)CN(CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=NC=NC(=C1)C1=CC=CC(=C1)S(C)(=O)=O 1 0
MS3_0000587.1 P27487 DB08382 Gosogliptin investigational [H][C@]1(CN[C@@]([H])(C1)C(=O)N1CCC(F)(F)C1)N1CCN(CC1)C1=NC=CC=N1 1 0
MS3_0000587.1 P27487 DB08429 N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide experimental [H][C@](N)(CC(=O)N1CCC[C@@]1([H])CNC(=O)C1=CC=CC(=C1)S(C)(=O)=O)CC1=CC(Cl)=CC=C1 1 1
MS3_0000591.1 Q9NS40 DB00457 Prazosin approved COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1 1 0
MS3_0000591.1 Q9NS40 DB00590 Doxazosin approved COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1 1 0
MS3_0000591.1 Q9NS40 DB01110 Miconazole approved ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 0 1
MS3_0000591.1 Q9NS40 DB01162 Terazosin approved COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1 1 0
MS3_0000591.1 Q9NS40 DB00308 Ibutilide approved CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1 1 0
MS3_0000593.1 Q99835 DB08828 Vismodegib approved CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1 1 0
MS3_0000593.1 Q99835 DB09143 Sonidegib approved [H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1 0 1
MS3_0000593.1 Q99835 DB01047 Fluocinonide approved [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O 1 0
MS3_0000593.1 Q99835 DB06786 Halcinonide approved [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C 1 0
MS3_0000594.1 P14193 DB02798 Alpha-Methylene Adenosine Monophosphate experimental [H][C@]1(COP(C)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O 1 0
MS3_0000594.1 P14193 DB03148 Phosphomethylphosphonic Acid Adenosyl Ester experimental [H][C@]1(COP(O)(=O)CP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O 0 1
MS3_0000598.1 P31639 DB06292 Dapagliflozin approved CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 1 1
MS3_0000598.1 P31639 DB08907 Canagliflozin approved [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1 1 0
MS3_0000598.1 P31639 DB09038 Empagliflozin approved [H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1 1 1
MS3_0000599.1 P31639 DB06292 Dapagliflozin approved CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 1 1
MS3_0000599.1 P31639 DB08907 Canagliflozin approved [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1 1 0
MS3_0000599.1 P31639 DB09038 Empagliflozin approved [H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1 1 1
MS3_0000603.1 Q8IZS8 DB00381 Amlodipine approved CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC 1 0
MS3_0000603.1 Q8IZS8 DB06712 Nilvadipine approved COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N 1 0
MS3_0000603.1 Q8IZS8 DB00421 Spironolactone approved [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O 1 0
MS3_0000610.1 P12883 DB08378 4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID experimental [H][C@](O)(CCC(O)=O)NC1=CC=C(C=C1)N1C(=O)CCC1=O 1 0
MS3_0000612.1 P14923 DB01593 Zinc approved [Zn] 1 0
MS3_0000617.1 Q9Y345 DB00145 Glycine approved NCC(O)=O 1 0
MS3_0000618.1 Q9NSD5 DB08848 Guvacine experimental OC(=O)C1=CCCNC1 1 0
MS3_0000624.1 O00141 DB03247 Riboflavin Monophosphate approved CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2 0 1
MS3_0000624.1 O00141 DB07837 [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid experimental OC(=O)CC1=CC=C(C=C1)C1=CNC2=NC=C(C=C12)C1=CC=C2C=CC=CC2=C1 1 0
MS3_0000624.1 O00141 DB08191 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid experimental OC(=O)C1=CC=C(C=C1)C1=CNC2=C1C=C(C=N2)C1=CC=CC=C1 1 0
MS3_0000625.1 P12236 DB00720 Clodronic Acid approved OP(O)(=O)C(Cl)(Cl)P(O)(O)=O 1 0
MS3_0000626.1 P29074 DB00630 Alendronic acid approved NCCCC(O)(P(O)(O)=O)P(O)(O)=O 0 0
MS3_0000639.1 Q9UJ70 DB00141 N-Acetylglucosamine approved [H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO 1 0
MS3_0000640.1 P11488 DB02994 Cacodylic acid experimental C[As](C)(O)=O 1 0
MS3_0000640.1 P11488 DB04315 Guanosine-5'-Diphosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 1
MS3_0000640.1 P11488 DB04444 Tetrafluoroaluminate Ion experimental F[Al](F)(F)[F-] 1 0
MS3_0000643.1 P25788 DB08515 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE experimental [H][C@](O)([C@@]1([H])CCCC=C1)[C@]1(NC(=O)[C@]2([H])CCO[C@]12C)C=O 1 0
MS3_0000643.1 P25788 DB12695 Phenethyl Isothiocyanate investigational S=C=NCCC1=CC=CC=C1 1 0
MS3_0000653.1 P51149 DB04315 Guanosine-5'-Diphosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 1
MS3_0000654.1 P07900 DB07325 N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE experimental CC1=NC(N)=NC(CNS(=O)(=O)C2=CC(N\C=C3/CCOC3=O)=CC=C2)=C1 1 0
MS3_0000654.1 P07900 DB04588 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE experimental NS(=O)(=O)C1=CC=C(CNC(=O)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1 1 0
MS3_0000654.1 P07900 DB07495 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE experimental CCNC(=O)C1=NNC(=C1C1=CC=C(OC)C=C1)C1=CC(Cl)=C(O)C=C1O 1 0
MS3_0000654.1 P07900 DB05134 Tanespimycin investigational [H]/C1=C([H])/[C@]([H])(OC)[C@@]([H])(OC(O)=N)C(C)=C([H])[C@]([H])(C)[C@@]([H])(O)[C@]([H])(C[C@]([H])(C)CC2=C(NCC=C)C(=O)C=C(N=C(O)\C(C)=C\1/[H])C2=O)OC 0 0
MS3_0000654.1 P07900 DB07502 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol experimental OC1=CC2=C(C=C1)C(=NO2)C1=CC(Br)=C(O)C=C1O 1 0
MS3_0000654.1 P07900 DB07594 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL experimental CCC1=C(O)C=C(O)C(=C1)C1=C(C(C)=NN1)C1=CC=C2OCCOC2=C1 1 0
MS3_0000654.1 P07900 DB07601 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol experimental OC1=CC(O)=C(Cl)C=C1C1=NOC2=C1C=C(NCCN1CCOCC1)C=C2 1 0
MS3_0000654.1 P07900 DB06070 SNX-5422 investigational CC1(C)CC2=C(C(=NN2C2=CC(N[C@H]3CC[C@@H](CC3)OC(=O)CN)=C(C=C2)C(N)=O)C(F)(F)F)C(=O)C1 0 1
MS3_0000654.1 P07900 DB07877 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE experimental CC(C)NCCCN1C(SC2=C(Br)C=C3OCOC3=C2)=NC2=C1N=CN=C2N 1 1
MS3_0000654.1 P07900 DB06956 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE experimental CC(=O)C1=CC=C(NC(=O)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1 1 0
MS3_0000654.1 P07900 DB08194 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine experimental CC1=NC(N)=NC2=C1CSCC2 1 0
MS3_0000654.1 P07900 DB06957 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL experimental CS(=O)(=O)C1=CC=C(CN2CCN(CC2)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1 1 0
MS3_0000654.1 P07900 DB08197 (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime experimental [H][C@]1(C\C(=N/O)C2=C(C1)N=C(N)N=C2C)C1=CC=C(F)C=C1C1=CC=CN=C1 1 0
MS3_0000654.1 P07900 DB06958 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE experimental CCNC(=O)C1=NNC(=C1N1CCNCC1)C1=CC(Cl)=C(O)C=C1O 1 0
MS3_0000654.1 P07900 DB06961 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide experimental CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=C(O)C=C(O)C(Cl)=C1 1 1
MS3_0000654.1 P07900 DB06964 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE experimental CCNC(=O)C1=NOC(=C1C1=CC=C(OC)C=C1)C1=C(O)C=C(O)C(Cl)=C1 1 0
MS3_0000654.1 P07900 DB06969 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide experimental CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C(OCCN2CCCC2)=C1 1 1
MS3_0000654.1 P07900 DB08442 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol experimental [H][C@@]1(CCCN1C(=O)C1=C(O)C=C(O)C=C1)C1=CC=CC=C1C 1 0
MS3_0000654.1 P07900 DB07100 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL experimental OC1=CC(O)=C(Cl)C=C1C1=C(C=NN1)N1CCNCC1 1 0
MS3_0000654.1 P07900 DB08443 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol experimental OC1=CC(O)=C(C(=O)N2C=CC=C2)C(O)=C1 1 0
MS3_0000654.1 P07900 DB03504 9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine experimental CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2Cl)=NC2=C(N)N=CN=C12 1 1
MS3_0000654.1 P07900 DB03749 4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole experimental CCC1=C(O)C=C(O)C(=C1)C1=NNC=C1C1=CNC=N1 1 0
MS3_0000654.1 P07900 DB03809 9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine experimental CCCCN1C(CC2=CC=CC(OC)=C2)=NC2=C(N)N=CN=C12 1 1
MS3_0000654.1 P07900 DB03899 9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine experimental CCCCN1C(CC2=CC=C(OC)C=C2)=NC2=C(N)N=CN=C12 1 1
MS3_0000654.1 P07900 DB04054 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine experimental CCCCN1C(CC2=C(OC)C=CC(OC)=C2)=NC2=C(N)N=C(F)N=C12 1 1
MS3_0000654.1 P07900 DB04216 Quercetin experimental OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1 1 0
MS3_0000654.1 P07900 DB04254 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine experimental CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=C(F)N=C12 1 0
MS3_0000654.1 P07900 DB07324 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE experimental CC1=CC(=NC(N)=N1)C#CC1=C(CNN2C=COC2=O)C=CC=C1 1 0
MS3_0000654.1 P07900 DB04505 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine experimental COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=CN=C3N2CCCC#C)=C1 1 1
MS3_0000654.1 P07900 DB08436 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- experimental CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=CN=C12 1 0
MS3_0000654.1 P07900 DB00615 Rifabutin approved CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)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)=C1NC3(CCN(CC3)CC(C)C)N=C21 0 0
MS3_0000654.1 P07900 DB00716 Nedocromil approved CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O 1 0
MS3_0000654.1 P07900 DB02359 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine experimental CCCCN1C(CC2=CC(OC)=CC=C2OC)=NC2=C(N)N=CN=C12 1 1
MS3_0000654.1 P07900 DB02424 Geldanamycin experimental [H]/C1=C([H])/[C@]([H])(OC)[C@@]([H])(OC(O)=N)\C(C)=C([H])\[C@]([H])(C)[C@@]([H])(O)[C@]([H])(C[C@]([H])(C)CC2=C(OC)C(=O)C=C(N=C(O)\C(C)=C\1/[H])C2=O)OC 0 0
MS3_0000654.1 P07900 DB02550 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine experimental COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C1 1 1
MS3_0000654.1 P07900 DB02754 9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine experimental CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2)=NC2=C(N)N=CN=C12 1 1
MS3_0000654.1 P07900 DB07317 (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one experimental O=C1OCC\C1=C/NC1=CC=CC=C1 1 0
MS3_0000654.1 P07900 DB02840 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid experimental CCC1=C(O)C=C(O)C(=C1)C1=NNC(C(O)=O)=C1C1=CC=C2OCOC2=C1 1 0
MS3_0000654.1 P07900 DB08557 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide experimental COCCNC1=CC(=CC=C1C(N)=O)N1C2=C(C3=CC=CC=C13)C(=O)CCC2 1 1
MS3_0000654.1 P07900 DB03093 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine experimental COC1=CC(CC2=NC3=NC(F)=NC(N)=C3N2)=C(OC)C=C1 1 0
MS3_0000654.1 P07900 DB07319 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE experimental NC1=NC(=NC(N)=N1)C1=CC2=CC=CC=C2C=C1Br 1 0
MS3_0000654.1 P07900 DB03137 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine experimental COC1=CC(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C(OC)C=C1 1 1
MS3_0000654.1 P07900 DB08786 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine experimental COCCOC1=NC(N)=NC(C)=C1 1 0
MS3_0000654.1 P07900 DB08787 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine experimental NC1=NC(=C(C=N1)\N=N\C1=CC=CC=C1)C1=C(Cl)C=C(Cl)C=C1 0 0
MS3_0000654.1 P07900 DB08788 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE experimental CCOC1=CC=C(C=C1)C1=C(C#N)C(N)=NC2=C1C(N)=C(S2)C(N)=O 1 0
MS3_0000654.1 P07900 DB08789 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE experimental CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C=C1 1 0
MS3_0000654.1 P07900 DB09130 Copper approved [Cu] 1 0
MS3_0000654.1 P07900 DB12442 Alvespimycin investigational [H]/C1=C([H])/[C@]([H])(OC)[C@@]([H])(OC(O)=N)\C(C)=C([H])\[C@]([H])(C)[C@@]([H])(O)[C@]([H])(C[C@]([H])(C)CC2=C(NCCN(C)C)C(=O)C=C(N=C(O)\C(C)=C\1/[H])C2=O)OC 0 0
MS3_0000655.1 P26640 DB00161 L-Valine approved CC(C)[C@H](N)C(O)=O 1 0
MS3_0000656.1 Q9Y2Q0 DB00144 Phosphatidyl serine approved CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O 1 0
MS3_0000673.1 Q03013 DB00143 Glutathione approved N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O 0 0
MS3_0000673.1 Q03013 DB03003 Glutathione Sulfonic Acid experimental [H][C@](N)(CCC(O)=N[C@@]([H])(CS(O)(=O)=O)C(O)=NCC(O)=O)C(O)=O 0 0
MS3_0000673.1 Q03013 DB03032 S-Octylglutathione experimental [H][C@](N)(CCC(O)=N[C@@]([H])(CSCCCCCCCC)C(O)=NCC(O)=O)C(O)=O 1 0
MS3_0000673.1 Q03013 DB03597 Gamma-Glutamyl[S-(2-Iodobenzyl)Cysteinyl]Glycine experimental [H][C@](N)(CCC(O)=N[C@@]([H])(CSCC1=CC=CC=C1I)C(O)=NCC(O)=O)C(O)=O 0 0
MS3_0000673.1 Q03013 DB03706 1-Hydroxy-2-S-Glutathionyl-3-Para-Nitrophenoxy-Propane experimental [H][C@](CO)(COC1=CC=C(C=C1)N(=O)=O)SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O 0 0
MS3_0000673.1 Q03013 DB04132 S-Hexylglutathione experimental [H][C@](N)(CCC(O)=N[C@@]([H])(CSCCCCCC)C(O)=NCC(O)=O)C(O)=O 1 0
MS3_0000684.1 Q02127 DB08172 (2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide experimental COC1=CC=CC=C1C1=CC(Cl)=C(NC(=O)C(\C#N)=C(\C)O)C=C1 1 0
MS3_0000684.1 Q02127 DB03247 Riboflavin Monophosphate approved CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2 0 1
MS3_0000684.1 Q02127 DB07561 (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide experimental CCOC1=CC(=CC=C1)C1=CC=C(NC(=O)C(\C#N)=C(\C)O)C=C1 1 0
MS3_0000684.1 Q02127 DB07978 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID experimental OC(=O)C1=C(C=CC1)C(=O)NC1=C(F)C(F)=C(C(F)=C1F)C1=CC(OC(F)(F)F)=CC=C1 0 1
MS3_0000684.1 Q02127 DB01097 Leflunomide approved CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F 1 0
MS3_0000684.1 Q02127 DB03480 Brequinar Analog experimental CC1=C(N=C2C=CC(F)=CC2=C1C(O)=O)C1=CC=C(C=C1)C1=CC=CC=C1 0 0
MS3_0000684.1 Q02127 DB03523 Brequinar experimental CC1=C(N=C2C=CC(F)=CC2=C1C(O)=O)C1=CC=C(C=C1)C1=CC=CC=C1F 0 0
MS3_0000684.1 Q02127 DB04147 Lauryl Dimethylamine-N-Oxide experimental CCCCCCCCCCCC[N+](C)(C)[O-] 1 0
MS3_0000684.1 Q02127 DB04281 2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone experimental [H]C1(CCC(CC1)=C1C(O)=C(O)C2=CC=CC=C2C1=O)C1=CC=C(Cl)C=C1 1 0
MS3_0000684.1 Q02127 DB04583 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLICACID experimental NC(=O)C1=CC(=CC(=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O 1 0
MS3_0000684.1 Q02127 DB08249 3,6,9,12,15-PENTAOXATRICOSAN-1-OL experimental CCCCCCCCOCCOCCOCCOCCOCCO 1 0
MS3_0000684.1 Q02127 DB08006 N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine experimental CC1=NC2=NC=NN2C(NC2=CC3=CC4=CC=CC=C4C=C3C=C2)=C1 1 0
MS3_0000684.1 Q02127 DB07646 UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE experimental CCCCCCCCCCC[N+](C)(C)[O-] 1 0
MS3_0000684.1 Q02127 DB05125 SC12267 investigational
MS3_0000684.1 Q02127 DB01117 Atovaquone approved OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O 1 0
MS3_0000684.1 Q02127 DB08008 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine experimental CC1=NC2=NC=NN2C(NC2=CC=C(C=C2)C(F)(F)F)=C1 1 0
MS3_0000684.1 Q02127 DB08880 Teriflunomide approved C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F 1 0
MS3_0000684.1 Q02127 DB07443 (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide experimental C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1 1 0
MS3_0000684.1 Q02127 DB07976 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID experimental COC1=CC=CC(=C1)C1=CC=C(NC(=O)C2=C(SC=C2)C(O)=O)C(F)=C1 1 0
MS3_0000684.1 Q02127 DB07975 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID experimental OC(=O)C1=C(CCC1)C(=O)NC1=C(F)C=C(C=C1F)C1=CC=CC(OC(F)(F)F)=C1 0 1
MS3_0000684.1 Q02127 DB08169 (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide experimental O\C(C1CC1)=C(\C#N)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1 1 0
MS3_0000684.1 Q02127 DB02613 Decylamine-N,N-Dimethyl-N-Oxide experimental CCCCCCCCCC[N+](C)(C)[O-] 1 0
MS3_0000684.1 Q02127 DB02262 Orotic Acid experimental OC(=O)C1=CC(=O)NC(=O)N1 1 0
MS3_0000684.1 Q02127 DB07559 (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide experimental C\C(O)=C(/C#N)C(=O)NC1=CC(Cl)=C(C=C1)C1=CC=CC=C1Cl 1 0
MS3_0000684.1 Q02127 DB07977 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID experimental OC(=O)C1=C(C=CS1)C(=O)NC1=C(F)C=C(C=C1F)C1=CC(OC(F)(F)F)=CC=C1 0 1
MS3_0000688.1 O60701 DB00157 NADH approved NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0 1
MS3_0000688.1 O60701 DB09130 Copper approved [Cu] 1 0
MS3_0000691.1 Q7Z2W7 DB00825 Menthol approved CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O 1 0
MS3_0000696.1 P30101 DB01593 Zinc approved [Zn] 1 0
MS3_0000696.1 P30101 DB09130 Copper approved [Cu] 1 0
MS3_0000722.1 Q96MA6 DB01717 Bis(Adenosine)-5'-Pentaphosphate experimental [H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O 0 1
MS3_0000733.1 Q13332 DB00630 Alendronic acid approved NCCCC(O)(P(O)(O)=O)P(O)(O)=O 0 0
MS3_0000733.1 Q13332 DB01077 Etidronic acid approved CC(O)(P(O)(O)=O)P(O)(O)=O 1 0
MS3_0000734.1 P04406 DB00157 NADH approved NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0 1
MS3_0000734.1 P04406 DB02059 Adenosine-5-Diphosphoribose experimental NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1 0 1
MS3_0000734.1 P04406 DB03893 Thionicotinamide-Adenine-Dinucleotide experimental [H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C([S-])=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O 0 1
MS3_0000734.1 P04406 DB07347 4-(2-Aminoethyl)Benzenesulfonyl Fluoride experimental NCCC1=CC=C(C=C1)S(F)(=O)=O 1 0
MS3_0000734.1 P04406 DB09092 Xanthinol approved CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C 1 0
MS3_0000734.1 P04406 DB09130 Copper approved [Cu] 1 0
MS3_0000742.1 P14868 DB00128 L-Aspartic Acid approved N[C@@H](CC(O)=O)C(O)=O 1 0
MS3_0000746.1 Q16644 DB07728 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE experimental FC1=C(C=CC=C1)C1=CC(=CC=N1)C1=CC2=C(CCNC2=O)N1 1 0
MS3_0000746.1 Q16644 DB08358 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE experimental O=C1NCCC2=C1C=C(N2)C1=CC(=NC=C1)C1=CC2=C(C=CC=C2)N=C1 1 0
MS3_0000747.1 Q26000 DB04315 Guanosine-5'-Diphosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 1
MS3_0000750.1 P49591 DB00133 Serine approved N[C@@H](CO)C(O)=O 1 0
MS3_0000751.1 Q13627 DB07608 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide experimental [H][C@@](CCN)(C(=O)NC1=CC=C2NN=C(NC(=O)C3=CC=CC=C3)C2=C1)C1=CC(Cl)=CC=C1 1 1
MS3_0000757.1 P08172 DB00728 Rocuronium approved [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 0 1
MS3_0000757.1 P08172 DB00434 Cyproheptadine approved CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12 1 0
MS3_0000757.1 P08172 DB00747 Scopolamine approved CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB00458 Imipramine approved CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000757.1 P08172 DB00767 Benzquinamide withdrawn CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O 1 1
MS3_0000757.1 P08172 DB00777 Propiomazine approved CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1 1 0
MS3_0000757.1 P08172 DB00785 Cryptenamine approved
MS3_0000757.1 P08172 DB01336 Metocurine approved [H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3 0 0
MS3_0000757.1 P08172 DB00804 Dicyclomine approved CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1 1 0
MS3_0000757.1 P08172 DB00246 Ziprasidone approved ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 1 0
MS3_0000757.1 P08172 DB01148 Flavoxate approved CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1 1 1
MS3_0000757.1 P08172 DB09262 Imidafenacin approved CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1 1 1
MS3_0000757.1 P08172 DB00809 Tropicamide approved CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB01337 Pancuronium approved [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1 0 1
MS3_0000757.1 P08172 DB00280 Disopyramide approved CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C 1 0
MS3_0000757.1 P08172 DB09300 Butylscopolamine approved CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 1 1
MS3_0000757.1 P08172 DB01338 Pipecuronium approved [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1 0 1
MS3_0000757.1 P08172 DB00483 Gallamine Triethiodide approved [I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC 0 0
MS3_0000757.1 P08172 DB00321 Amitriptyline approved CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000757.1 P08172 DB00496 Darifenacin approved NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1 1 1
MS3_0000757.1 P08172 DB00454 Pethidine approved CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB00505 Tridihexethyl withdrawn CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB00332 Ipratropium bromide approved [Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C 1 1
MS3_0000757.1 P08172 DB00508 Triflupromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F 1 0
MS3_0000757.1 P08172 DB00517 Anisotropine Methylbromide approved [Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C 1 0
MS3_0000757.1 P08172 DB00540 Nortriptyline approved CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000757.1 P08172 DB00934 Maprotiline approved CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21 1 0
MS3_0000757.1 P08172 DB00376 Trihexyphenidyl approved OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB01591 Solifenacin approved O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB00572 Atropine approved CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB00383 Oxyphencyclimine approved CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 1 1
MS3_0000757.1 P08172 DB01142 Doxepin approved [H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12 1 0
MS3_0000757.1 P08172 DB00986 Glycopyrronium approved [H][C@@]1(CC[N+](C)(C)C1)OC(=O)[C@@](O)(C1CCCC1)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB00387 Procyclidine approved OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB03128 Acetylcholine approved CC(=O)OCC[N+](C)(C)C 1 0
MS3_0000757.1 P08172 DB00622 Nicardipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1 1 1
MS3_0000757.1 P08172 DB00392 Ethopropazine approved CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12 0 0
MS3_0000757.1 P08172 DB05752 ALKS 27 investigational
MS3_0000757.1 P08172 DB00408 Loxapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 1 0
MS3_0000757.1 P08172 DB06702 Fesoterodine approved CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C 0 0
MS3_0000757.1 P08172 DB00411 Carbachol approved [Cl-].C[N+](C)(C)CCOC(N)=O 1 0
MS3_0000757.1 P08172 DB06787 Hexocyclium approved C[N+]1(C)CCN(CC(O)(C2CCCCC2)C2=CC=CC=C2)CC1 1 0
MS3_0000757.1 P08172 DB00420 Promazine approved CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_0000757.1 P08172 DB08801 Dimetindene approved CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=CC=CC=N1 1 0
MS3_0000757.1 P08172 DB00725 Homatropine Methylbromide approved [Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB08897 Aclidinium approved OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1 1 1
MS3_0000757.1 P08172 DB00424 Hyoscyamine approved CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB09076 Umeclidinium approved OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2 1 1
MS3_0000757.1 P08172 DB01151 Desipramine approved CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000757.1 P08172 DB00835 Brompheniramine approved CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1 1 0
MS3_0000757.1 P08172 DB01224 Quetiapine approved OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_0000757.1 P08172 DB00907 Cocaine approved [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C 1 0
MS3_0000757.1 P08172 DB01226 Mivacurium approved COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC 0 1
MS3_0000757.1 P08172 DB01231 Diphenidol approved OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 1 1
MS3_0000757.1 P08172 DB01238 Aripiprazole approved ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl 1 1
MS3_0000757.1 P08172 DB00543 Amoxapine approved ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1 1 0
MS3_0000757.1 P08172 DB01239 Chlorprothixene approved [H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2 0 0
MS3_0000757.1 P08172 DB00334 Olanzapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 1 0
MS3_0000757.1 P08172 DB00202 Succinylcholine approved C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C 1 0
MS3_0000757.1 P08172 DB00568 Cinnarizine approved C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_0000757.1 P08172 DB09167 Dosulepin approved CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12 1 0
MS3_0000757.1 P08172 DB00340 Metixene approved CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1 0 0
MS3_0000757.1 P08172 DB00726 Trimipramine approved CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000757.1 P08172 DB00342 Terfenadine withdrawn CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_0000757.1 P08172 DB01221 Ketamine approved CNC1(CCCCC1=O)C1=CC=CC=C1Cl 1 0
MS3_0000757.1 P08172 DB01019 Bethanechol approved CC(C[N+](C)(C)C)OC(N)=O 1 0
MS3_0000757.1 P08172 DB00363 Clozapine approved CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12 1 0
MS3_0000757.1 P08172 DB00715 Paroxetine approved FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1 1 0
MS3_0000757.1 P08172 DB09194 Etoperidone withdrawn CCN1C(=O)N(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)N=C1CC 1 1
MS3_0000757.1 P08172 DB01036 Tolterodine approved CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C 0 0
MS3_0000757.1 P08172 DB00462 Methylscopolamine bromide approved [Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB01062 Oxybutynin approved CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB01069 Promethazine approved CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C 1 0
MS3_0000757.1 P08172 DB01075 Diphenhydramine approved CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 1 0
MS3_0000757.1 P08172 DB01403 Methotrimeprazine approved COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1 1 0
MS3_0000757.1 P08172 DB01085 Pilocarpine approved CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O 1 0
MS3_0000757.1 P08172 DB01409 Tiotropium approved [H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1 1 0
MS3_0000757.1 P08172 DB01135 Doxacurium chloride approved [Cl-].[Cl-].COC1=CC(C[C@@H]2C3=C(OC)C(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCC3=C([C@@H]2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C3)=CC(OC)=C1OC 0 1
MS3_0000759.1 Q16222 DB02196 Uridine-Diphosphate-N-Acetylgalactosamine experimental CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O 0 1
MS3_0000759.1 Q16222 DB03397 Uridine-Diphosphate-N-Acetylglucosamine experimental CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O 0 1
MS3_0000760.1 P08908 DB01149 Nefazodone approved CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1 1 1
MS3_0000760.1 P08908 DB00589 Lisuride approved [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC 1 0
MS3_0000760.1 P08908 DB01151 Desipramine approved CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000760.1 P08908 DB00656 Trazodone approved ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1 1 0
MS3_0000760.1 P08908 DB01186 Pergolide approved [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC 1 0
MS3_0000760.1 P08908 DB01200 Bromocriptine approved [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C 0 0
MS3_0000760.1 P08908 DB01224 Quetiapine approved OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_0000760.1 P08908 DB00246 Ziprasidone approved ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 1 0
MS3_0000760.1 P08908 DB01238 Aripiprazole approved ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl 1 1
MS3_0000760.1 P08908 DB08807 Bopindolol approved CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1 1 1
MS3_0000760.1 P08908 DB04970 Lesopitron investigational ClC1=CN(CCCCN2CCN(CC2)C2=NC=CC=N2)N=C1 1 1
MS3_0000760.1 P08908 DB00247 Methysergide approved [H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO 1 0
MS3_0000760.1 P08908 DB01267 Paliperidone approved CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1 1 0
MS3_0000760.1 P08908 DB08810 Cinitapride approved CCOC1=CC(N)=C(C=C1C(=O)NC1CCN(CC2CCC=CC2)CC1)[N+]([O-])=O 1 1
MS3_0000760.1 P08908 DB00248 Cabergoline approved [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC 1 1
MS3_0000760.1 P08908 DB00268 Ropinirole approved CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1 1 0
MS3_0000760.1 P08908 DB00315 Zolmitriptan approved CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12 1 0
MS3_0000760.1 P08908 DB00960 Pindolol approved CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 1 0
MS3_0000760.1 P08908 DB00321 Amitriptyline approved CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000760.1 P08908 DB01618 Molindone approved CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2 1 0
MS3_0000760.1 P08908 DB00334 Olanzapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 1 0
MS3_0000760.1 P08908 DB00988 Dopamine approved NCCC1=CC(O)=C(O)C=C1 1 0
MS3_0000760.1 P08908 DB00363 Clozapine approved CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12 1 0
MS3_0000760.1 P08908 DB01621 Pipotiazine approved CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1 1 1
MS3_0000760.1 P08908 DB01622 Thioproperazine approved CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1 1 0
MS3_0000760.1 P08908 DB04829 Lysergic Acid Diethylamide illicit [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N(CC)CC 1 0
MS3_0000760.1 P08908 DB04884 Dapoxetine investigational CN(C)[C@@H](CCOC1=CC=CC2=CC=CC=C12)C1=CC=CC=C1 1 1
MS3_0000760.1 P08908 DB00408 Loxapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 1 0
MS3_0000760.1 P08908 DB08815 Lurasidone approved O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12 1 0
MS3_0000760.1 P08908 DB00413 Pramipexole approved CCCN[C@H]1CCC2=C(C1)SC(N)=N2 1 0
MS3_0000760.1 P08908 DB04888 Bifeprunox investigational O=C1NC2=C(O1)C(=CC=C2)N1CCN(CC2=CC(=CC=C2)C2=CC=CC=C2)CC1 1 0
MS3_0000760.1 P08908 DB00458 Imipramine approved CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000760.1 P08908 DB08922 Perospirone approved [H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O 1 1
MS3_0000760.1 P08908 DB00477 Chlorpromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 1 0
MS3_0000760.1 P08908 DB00490 Buspirone approved O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1 1 1
MS3_0000760.1 P08908 DB00540 Nortriptyline approved CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000760.1 P08908 DB00543 Amoxapine approved ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1 1 0
MS3_0000760.1 P08908 DB01142 Doxepin approved [H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12 1 0
MS3_0000760.1 P08908 DB00571 Propranolol approved CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12 1 0
MS3_0000760.1 P08908 DB05271 Rotigotine approved CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1 1 1
MS3_0000760.1 P08908 DB01359 Penbutolol approved CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1 1 0
MS3_0000760.1 P08908 DB05339 MN-305 investigational Cl.C(CNC[C@H]1COC2=CC=CC=C2O1)COC1=CC2=C(OCO2)C=C1 1 1
MS3_0000760.1 P08908 DB01392 Yohimbine approved [H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2 1 0
MS3_0000760.1 P08908 DB05509 LI-301 investigational
MS3_0000760.1 P08908 DB06016 Cariprazine approved CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1 1 0
MS3_0000760.1 P08908 DB06148 Mianserin approved CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21 1 0
MS3_0000760.1 P08908 DB00669 Sumatriptan approved CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1 1 0
MS3_0000760.1 P08908 DB06216 Asenapine approved OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1 1 0
MS3_0000760.1 P08908 DB00696 Ergotamine approved [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O 0 0
MS3_0000760.1 P08908 DB00216 Eletriptan approved CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2 1 1
MS3_0000760.1 P08908 DB00714 Apomorphine approved [H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23 1 0
MS3_0000760.1 P08908 DB06684 Vilazodone approved NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1 1 1
MS3_0000760.1 P08908 DB00726 Trimipramine approved CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000760.1 P08908 DB00734 Risperidone approved CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 1 0
MS3_0000760.1 P08908 DB00866 Alprenolol approved CC(C)NCC(O)COC1=CC=CC=C1CC=C 1 0
MS3_0000760.1 P08908 DB00904 Ondansetron approved CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 1 0
MS3_0000760.1 P08908 DB04908 Flibanserin approved FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1 1 0
MS3_0000760.1 P08908 DB01614 Acepromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O 1 0
MS3_0000760.1 P08908 DB09068 Vortioxetine approved CC1=CC(C)=C(SC2=CC=CC=C2N2CC[NH2+]CC2)C=C1 1 0
MS3_0000760.1 P08908 DB00952 Naratriptan approved CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1 1 0
MS3_0000760.1 P08908 DB04946 Iloperidone approved COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O 1 1
MS3_0000760.1 P08908 DB01616 Alverine approved CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1 0 0
MS3_0000760.1 P08908 DB09128 Brexpiprazole approved O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1 1 1
MS3_0000760.1 P08908 DB09167 Dosulepin approved CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12 1 0
MS3_0000760.1 P08908 DB12061 Pardoprunox investigational CN1CCN(CC1)C1=C2OC(=O)NC2=CC=C1 1 0
MS3_0000760.1 P08908 DB01049 Ergoloid mesylate approved
MS3_0000760.1 P08908 DB09304 Setiptiline approved CN1CCC2=C(C1)C1=CC=CC=C1CC1=CC=CC=C21 1 0
MS3_0000760.1 P08908 DB13025 Tiapride approved CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O 1 0
MS3_0000760.1 P08908 DB01221 Ketamine approved CNC1(CCCCC1=O)C1=CC=CC=C1Cl 1 0
MS3_0000762.1 P14416 DB00777 Propiomazine approved CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1 1 0
MS3_0000762.1 P14416 DB00490 Buspirone approved O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1 1 1
MS3_0000762.1 P14416 DB00805 Minaprine approved CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1 1 0
MS3_0000762.1 P14416 DB00502 Haloperidol approved OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 1 1
MS3_0000762.1 P14416 DB00831 Trifluoperazine approved CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1 1 0
MS3_0000762.1 P14416 DB00850 Perphenazine approved OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 1 1
MS3_0000762.1 P14416 DB00875 Flupentixol approved [H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F 1 1
MS3_0000762.1 P14416 DB01267 Paliperidone approved CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1 1 0
MS3_0000762.1 P14416 DB00915 Amantadine approved NC12CC3CC(CC(C3)C1)C2 1 0
MS3_0000762.1 P14416 DB00246 Ziprasidone approved ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 1 0
MS3_0000762.1 P14416 DB01200 Bromocriptine approved [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C 0 0
MS3_0000762.1 P14416 DB04857 Brasofensine investigational [H][C@@]12CC[C@@]([H])(N1C)[C@]([H])(\C=N\OC)[C@H](C2)C1=CC(Cl)=C(Cl)C=C1 1 0
MS3_0000762.1 P14416 DB00933 Mesoridazine approved CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O 1 0
MS3_0000762.1 P14416 DB01392 Yohimbine approved [H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2 1 0
MS3_0000762.1 P14416 DB00248 Cabergoline approved [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC 1 1
MS3_0000762.1 P14416 DB04888 Bifeprunox investigational O=C1NC2=C(O1)C(=CC=C2)N1CCN(CC2=CC(=CC=C2)C2=CC=CC=C2)CC1 1 0
MS3_0000762.1 P14416 DB01403 Methotrimeprazine approved COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1 1 0
MS3_0000762.1 P14416 DB05687 BL-1020 investigational
MS3_0000762.1 P14416 DB00268 Ropinirole approved CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1 1 0
MS3_0000762.1 P14416 DB09207 AS-8112 experimental [H]N(C)C1=C(Br)C=C(C(=O)N([H])[C@@H]2CN(C)CCN(CC)C2)C(OC)=C1 1 0
MS3_0000762.1 P14416 DB04889 Bicifadine investigational CC1=CC=C(C=C1)C12CC1CNC2 1 0
MS3_0000762.1 P14416 DB05766 ACP-104 investigational
MS3_0000762.1 P14416 DB00334 Olanzapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 1 0
MS3_0000762.1 P14416 DB12061 Pardoprunox investigational CN1CCN(CC1)C1=C2OC(=O)NC2=CC=C1 1 0
MS3_0000762.1 P14416 DB12093 Tetrahydropalmatine investigational COC1=CC=C2C[C@@H]3N(CCC4=CC(OC)=C(OC)C=C34)CC2=C1OC 1 0
MS3_0000762.1 P14416 DB12478 Piribedil investigational C(N1CCN(CC1)C1=NC=CC=N1)C1=CC2=C(OCO2)C=C1 1 0
MS3_0000762.1 P14416 DB12518 Raclopride investigational [H][C@@]1(CN=C(O)C2=C(O)C(Cl)=CC(Cl)=C2OC)CCCN1CC 1 0
MS3_0000762.1 P14416 DB00408 Loxapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 1 0
MS3_0000762.1 P14416 DB00726 Trimipramine approved CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000762.1 P14416 DB13025 Tiapride approved CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O 1 0
MS3_0000762.1 P14416 DB00409 Remoxipride approved CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC 1 0
MS3_0000762.1 P14416 DB01063 Acetophenazine approved CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1 1 1
MS3_0000762.1 P14416 DB00508 Triflupromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F 1 0
MS3_0000762.1 P14416 DB00413 Pramipexole approved CCCN[C@H]1CCC2=C(C1)SC(N)=N2 1 0
MS3_0000762.1 P14416 DB01069 Promethazine approved CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C 1 0
MS3_0000762.1 P14416 DB00540 Nortriptyline approved CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000762.1 P14416 DB00420 Promazine approved CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_0000762.1 P14416 DB01100 Pimozide approved FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1 0 1
MS3_0000762.1 P14416 DB00433 Prochlorperazine approved CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 1 0
MS3_0000762.1 P14416 DB01142 Doxepin approved [H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12 1 0
MS3_0000762.1 P14416 DB00450 Droperidol approved FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12 1 1
MS3_0000762.1 P14416 DB01425 Alizapride approved COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C 1 1
MS3_0000762.1 P14416 DB00458 Imipramine approved CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000762.1 P14416 DB01151 Desipramine approved CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_0000762.1 P14416 DB00734 Risperidone approved CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 1 0
MS3_0000762.1 P14416 DB04842 Fluspirilene approved FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1 0 1
MS3_0000762.1 P14416 DB01549 Rolicyclidine experimental C1CCN(C1)C1(CCCCC1)C1=CC=CC=C1 1 0
MS3_0000762.1 P14416 DB00477 Chlorpromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 1 0
MS3_0000762.1 P14416 DB06148 Mianserin approved CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21 1 0
MS3_0000762.1 P14416 DB01184 Domperidone approved ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2 1 0
MS3_0000762.1 P14416 DB06216 Asenapine approved OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1 1 0
MS3_0000762.1 P14416 DB01614 Acepromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O 1 0
MS3_0000762.1 P14416 DB06288 Amisulpride approved CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC 1 0
MS3_0000762.1 P14416 DB08815 Lurasidone approved O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12 1 0
MS3_0000762.1 P14416 DB08922 Perospirone approved [H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O 1 1
MS3_0000762.1 P14416 DB09018 Bromopride approved CCN(CC)CCN=C(O)C1=C(OC)C=C(N)C(Br)=C1 1 0
MS3_0000762.1 P14416 DB09097 Quinagolide approved [H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC 1 0
MS3_0000762.1 P14416 DB01221 Ketamine approved CNC1(CCCCC1=O)C1=CC=CC=C1Cl 1 0
MS3_0000762.1 P14416 DB00934 Maprotiline approved CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21 1 0
MS3_0000762.1 P14416 DB01224 Quetiapine approved OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_0000762.1 P14416 DB00988 Dopamine approved NCCC1=CC(O)=C(O)C=C1 1 0
MS3_0000762.1 P14416 DB01233 Metoclopramide approved CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC 1 0
MS3_0000762.1 P14416 DB01235 Levodopa approved N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O 1 0
MS3_0000762.1 P14416 DB01238 Aripiprazole approved ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl 1 1
MS3_0000762.1 P14416 DB04924 Itopride investigational COC1=C(OC)C=C(C=C1)C(=O)NCC1=CC=C(OCCN(C)C)C=C1 1 0
MS3_0000762.1 P14416 DB01239 Chlorprothixene approved [H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2 0 0
MS3_0000762.1 P14416 DB00363 Clozapine approved CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12 1 0