Drug_ID stringlengths 4 119 ⌀ | Drug stringlengths 9 188 | Y float64 0 1 |
|---|---|---|
DEMETHYLASTEMIZOLE | Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | 1 |
GBR-12909 | Fc1ccc(C(OCC[NH+]2CC[NH+](CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 | 1 |
CLOFILIUM PHOSPHATE | CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.O=P([O-])([O-])[O-] | 1 |
FLUSPIRILENE | O=C1NCN(c2ccccc2)C12CC[NH+](CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2 | 1 |
VANOXERINE HYDROCHLORIDE | Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 | 1 |
L-691121 | CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2 | 1 |
BMCL20031829_02 | O=C1NCCN1CCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 | 1 |
DOFETILIDE | C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 | 1 |
BMCL20031829_15 | CN(C)Cc1cc2cc(Cl)ccc2n1-c1ccc(F)cc1 | 1 |
DIGITOXIN | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 1 |
ASTEMIZOLE | COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | 1 |
CLEMASTINE | C[NH+]1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 | 1 |
CLOFILIUM | CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 | 1 |
SERTINDOLE | O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 | 1 |
TOLTERODINE TARTRATE | Cc1ccc(O)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 | 1 |
L-702958 | CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 | 1 |
OUABAIN | C[C@@H]1O[C@@H](O[C@@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 1 |
LIDOFLAZINE | Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 1 |
PIMOZIDE | O=C1N=c2ccccc2=[N+]1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 1 |
WOMBAT07 | c1ccc(-c2[nH]c3ccccc3c2C2C[C@@H]3CC[C@H](C2)N3c2ccccc2)cc1 | 1 |
CISAPRIDE HYDRATE | COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC | 1 |
HALOPERIDOL | O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | 1 |
BRL-37872 | COc1ccc(CC[NH+](C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC | 1 |
MK-499 | CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CC[NH+]([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 | 1 |
BMCL20031829_13 | O=C1NCCN1CCN1CCC([C@@H]2CN(c3ccc(F)cc3)c3ccccc32)CC1 | 1 |
WOMBAT59 | N#Cc1ccc(Cn2cncc2C[NH+](CCCc2ccccc2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 | 1 |
IBUTILIDE | CCCCCCC[NH+](CC)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 | 1 |
NORASTEMIZOLE | Fc1ccc(Cn2c(NC3CC[NH2+]CC3)nc3ccccc32)cc1 | 1 |
BEKM-1 | Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](C[C@H](OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1 | 1 |
DROPERIDOL | O=C(CCC[NH+]1CC=C([N+]2=c3ccccc3=NC2=O)CC1)c1ccc(F)cc1 | 1 |
BMCL20031829_08 | COC(=O)c1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 | 1 |
DIGOXIN | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 1 |
AMIODARONE HYDROCHLORIDE | CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 | 1 |
DESBUTYLHALOFANTRINE | CCCCNCC[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 | 1 |
N-DESBUTYLHALOFANTRINE | CCCCNCCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 | 1 |
WOMBAT06 | c1ccc(-c2[nH]c3ccccc3c2C2CCN(c3ccccc3)CC2)cc1 | 1 |
BMCL20031829_01 | O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(Cl)cc23)CC1 | 1 |
THIORIDAZINE | CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2 | 1 |
KETANSERIN | O=C(c1ccc(F)cc1)C1CC[NH+](CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | 1 |
WOMBAT33 | Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(-c3cccc4ccccc34)[nH]c2c1 | 1 |
WOMBAT60 | CC(C)(C)OC(=O)NCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2cccc(Cl)c2)C1=O | 1 |
PERGOLIDE | CCC[NH+]1C[C@H](CSC)C[C@H]2c3cccc4c3[C@H](C=N4)C[C@H]21 | 1 |
VERAPAMIL | COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | 1 |
9-HYDROXYRISPERIDONE | CC1=NC2=[N+](CCC[C@H]2O)C(=O)[C@@H]1CC[NH+]1CCC(c2noc3cc(F)ccc23)CC1 | 1 |
WOMBAT26 | N#Cc1ccc(Cn2cncc2CC[NH2+][C@H]2CCN(c3ccccc3)C2=O)cc1 | 1 |
DOMPERIDONE | O=C1N=c2ccccc2=[N+]1CCC[NH+]1CCC([N+]2=c3ccc(Cl)cc3=NC2=O)CC1 | 1 |
OLANZAPINE | Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1 | 1 |
NPS-2143 | CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N | 1 |
WOMBAT28 | CCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O | 1 |
WOMBAT57 | N#Cc1ccc(Cn2cncc2C[NH+](CC[NH+]2CCOCC2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 | 1 |
AMSACRINE | COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 | 1 |
APRINIDINE | CC[NH+](CC)CCCN(c1ccccc1)C1Cc2ccccc2C1 | 1 |
MEPERIDINE | CCOC(=O)C1(c2ccccc2)CCN(C)CC1 | 1 |
TERIKALANT | COc1ccc(C2CCN(CC[C@H]3CCOc4ccccc43)CC2)cc1OC | 1 |
CLOZAPINE | C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | 1 |
SUNITINIB | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | 1 |
WOMBAT03 | c1ccc(C[NH+]2CCC[C@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1 | 1 |
AWD_23-111 | CC[NH+](CC)CCCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1 | 1 |
LOBELINE | CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1.CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 | 1 |
OXATOMIDE | O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | 1 |
CHLOROPHENIRAMINE | CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 | 1 |
ALMOKALANT | CCCS(=O)CCC[NH+](CC)C[C@@H](O)COc1ccc(C#N)cc1 | 1 |
2-[({1-[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]-4-piperidinyl}methyl)amino]-4(3H)-pyrimidinone | O=c1ccnc(NCC2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)[nH]1 | 1 |
PROPAFENONE | CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1 | 1 |
WOMBAT56 | N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 | 1 |
FLUOXETINE | C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 1 |
CYAMEMAZINE (RACEMATE) | C[C@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21 | 1 |
WOMBAT61 | N#Cc1ccc(Cn2cncc2C[NH+](CCC[NH3+])[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 | 1 |
SAXITOXIN | N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1 | 1 |
WOMBAT34 | Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(-c3ccc4ccccc4c3)[nH]c2c1 | 1 |
CARVEDILOL (RACEMATE) | COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12 | 1 |
ATROPINE | C[NH+]1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 | 1 |
BMCL20031829_04 | O=C(O)Cc1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 | 1 |
DOXAZOSIN | COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC | 1 |
PRENYLAMINE | C[C@H](Cc1ccccc1)[NH2+]CCC(c1ccccc1)c1ccccc1 | 1 |
CLEBOPRIDE | COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 | 1 |
ARIPIPRAZOLE | O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 | 1 |
BMCL-16-2006-4265_26 | CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C[C@@H](c3ccc4c(c3)[C@H](N)NO4)[C@@H]3C[C@H]32)CC1 | 1 |
(+)-QUINIDINE | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | 1 |
N_DEMETHYLHALOFANTRINE | [NH3+]CC[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 | 1 |
FLUOXETINE HYDROCHLORIDE | CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 1 |
ORPHENADRINE | Cc1ccccc1[C@H](OCC[NH+](C)C)c1ccccc1 | 1 |
CYAMEMAZIN | C[C@H](CN1c2ccccc2Sc2ccc(C#N)cc21)C[NH+](C)C | 1 |
CYAMEMAZINE | C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21 | 1 |
WOMBAT27 | N#Cc1ccc(Cn2cncc2C[NH+](Cc2cccnc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1 | 1 |
BROMPHENIRAMINE MALEATE | CN(C)CC[C@H](c1ccc(Br)cc1)c1ccccn1 | 1 |
WOMBAT36 | O=C(Nc1ccccc1)c1[nH]c2cc(F)ccc2c1[C@@H]1C[NH2+]CC[C@@H]1F | 1 |
BCTC | CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1 | 1 |
DRONEDARONE | CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 | 1 |
GF-109203X | CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 | 1 |
MDL-100907 | COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC | 1 |
AJMALINE | CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O | 1 |
MCI-154 | O=C1CCC(c2ccc(Nc3ccncc3)cc2)=NN1 | 1 |
QUINIDINE | C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | 1 |
L-365260 | Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1 | 1 |
WOMBAT58 | N#Cc1ccc(Cn2cncc2C[NH+](CC[NH+]2CC[NH2+]CC2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 | 1 |
LAPATINIB | CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 | 1 |
AMINOMETHYL TETRAHYDRONAPHTHALENE KETOPIPERAZINE 2D | CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(Cc3ccsc3)CC1=O)C2 | 1 |
COCAETHYLENE | CCOC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C | 1 |
PALIPERIDONE | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@@H]2O | 1 |
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