Drug_ID string | Drug string | Y int64 |
|---|---|---|
abacavir | Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 | 0 |
abecarnil | COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12 | 0 |
acebutolol | CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C(C)=O)c1 | 0 |
aceclofenac | O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 0 |
acetaminophen | CC(=O)Nc1ccc(O)cc1 | 1 |
acetanilide | CC(=O)Nc1ccccc1 | 0 |
acetazolamide | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 0 |
adinazolam | CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | 1 |
albendazole | CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 | 1 |
albuterol | CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1 | 0 |
alfentanil | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 | 1 |
almotriptan | CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 | 1 |
alosetron | Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O | 1 |
alprazolam | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | 1 |
alprenolol | C=CCc1ccccc1OC[C@@H](O)CNC(C)C | 0 |
ambroxol | Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1 | 1 |
aminoglutethimide | CC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O | 0 |
amiflamine | Cc1cc(N(C)C)ccc1C[C@H](C)N | 0 |
amiodarone | CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 | 1 |
aminopyrine | Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C | 1 |
amitriptyline | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | 1 |
amlodipine | CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl | 1 |
amodiaquin | CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | 0 |
amprenavir | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 1 |
anastrozole | CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | 1 |
aniline | Nc1ccccc1 | 0 |
anthraquinone | O=C1c2ccccc2C(=O)c2ccccc21 | 0 |
antipyrine | Cc1cc(=O)n(-c2ccccc2)n1C | 1 |
apazone | CCC[C@H]1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O | 0 |
aprindine | CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1 | 0 |
argatroban | C[C@H]1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)CN3)[C@@H](C(=O)O)C1 | 1 |
artesunate | C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 | 0 |
astemizole | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | 1 |
atamestane | CC1=CC(=O)C=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]12C | 0 |
atazanavir | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | 0 |
atovaquone | O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1 | 0 |
avitriptan | CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1 | 1 |
azithromycin | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O | 0 |
barnidipine | COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 | 1 |
beclomethasone | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 0 |
benzene | c1ccccc1 | 0 |
benzphetamine | C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1 | 1 |
betaxolol | CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 | 0 |
bexarotene | C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C | 1 |
bezafibrate | CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O | 1 |
biperiden | O[C@@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2 | 0 |
benzbromarone | CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 0 |
boldenone | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 1 |
bortezomib | CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 1 |
bromazepam | O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1 | 1 |
bromocriptine | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | 1 |
brotizolam | Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2 | 1 |
budesonide | CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 1 |
budipine | CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 | 0 |
(R)(+)-bufuralol | CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12 | 1 |
bunitrolol | CC(C)(C)NC[C@H](O)COc1ccccc1C#N | 0 |
buprenorphine | CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5 | 1 |
bupropion | C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1 | 1 |
busufan | CS(=O)(=O)OCCCCOS(C)(=O)=O | 1 |
candesartan | CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | 0 |
capravirine | CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1 | 0 |
captopril | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O | 0 |
carbamazepine | NC(=O)N1c2ccccc2C=Cc2ccccc21 | 1 |
carbaryl | CNC(=O)Oc1cccc2ccccc12 | 1 |
carisoprodol | CCC[C@@](C)(COC(N)=O)COC(=O)NC(C)C | 0 |
carteolol | CC(C)(C)NC[C@H](O)COc1cccc2c1CCC(=O)N2 | 0 |
carvedilol | COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12 | 1 |
cathinone | C[C@H](N)C(=O)c1ccccc1 | 0 |
celecoxib | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | 1 |
cerivastatin | COCc1c(C(C)C)nc(C(C)C)c(/C=C\[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 | 1 |
chlorguanide | CC(C)/N=C(N)\N=C(/N)Nc1ccc(Cl)cc1 | 1 |
chloroform | ClC(Cl)Cl | 0 |
chloroquine | CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12 | 1 |
chlorzoxazone | Oc1nc2cc(Cl)ccc2o1 | 1 |
chlorpheniramine | CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1 | 1 |
chlorpyrifos | CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl | 1 |
chloral-hydrate | OC(O)C(Cl)(Cl)Cl | 0 |
cholecalciferol | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C | 0 |
cilnidipine | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 | 1 |
cilostazol | O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1 | 1 |
cimetidine | CN/C(=N\C#N)NCCSCc1nc[nH]c1C | 1 |
ciprofloxacin | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | 0 |
ciprofibrate | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)O | 1 |
cisapride | COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC | 1 |
citalopram | CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | 1 |
clarithromycin | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | 1 |
chlordiazepoxide | CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 | 1 |
clofibric-acid | CC(C)(Oc1ccc(Cl)cc1)C(=O)O | 1 |
clomipramine | CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | 1 |
clonazepam | O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1 | 1 |
clopentixol | OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1 | 0 |
clopidogrel | COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 | 1 |
clotrimazole | Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | 1 |
clozapine | CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | 1 |
chlorpromazine | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | 1 |
cocaine | COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C | 1 |
codeine | COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 | 1 |
corticosterone | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 1 |
(-)-cotinine | CN1C(=O)CC[C@H]1c1cccnc1 | 0 |
coumarin | O=c1ccc2ccccc2o1 | 0 |
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