Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Sulfasalazine
|
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
| 0
|
Sumatriptan
|
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
| 0
|
Tacrine
|
Nc1c2c(nc3ccccc13)CCCC2
| 0
|
Toxindole
|
Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
| 1
|
Warfarin
|
CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
| 0
|
Moxidectin
|
CO/N=C1/C[C@]2(C[C@H]3C[C@H](CC=C(C)C[C@@H](C)C=CC=C4CO[C@@H]5[C@@H](O)C(C)=C[C@H](C(=O)O3)[C@@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C
| 1
|
Chlorzoxazone
|
O=c1[nH]c2cc(Cl)ccc2o1
| 0
|
(8S,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
|
C[C@]12CC(=O)[C@H]3[C@@H]4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@]2(O)C(=O)CO
| 1
|
Sulfentanyl
|
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
| 1
|
Tamoxifen
|
CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
| 1
|
4-hydroxycarvedilol
|
COc1cc(O)ccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12
| 0
|
Diacetolol
|
CC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1
| 0
|
LY296097
|
CCCCS(=O)(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S(=O)(=O)CCCC)cc3)sc2c1
| 1
|
LY335980
|
O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1
| 1
|
LY335981
|
O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1
| 1
|
LY335983
|
O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(Cl)Cl)CC1
| 1
|
LY350344
|
O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@H]3C[C@H]3c3ccccc32)CC1
| 1
|
Norgallopamil
|
COc1ccc(CCNCCC[C@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
| 1
|
Talinolol
|
CC(C)(C)NC[C@H](O)COc1ccc(NC(=O)NC2CCCCC2)cc1
| 0
|
Alprenolol
|
C=CCc1ccccc1OC[C@H](O)CNC(C)C
| 0
|
Fluvastatin
|
CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
| 0
|
Pantoprazole
|
COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
| 0
|
Pumafentrine
|
CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCN(C)C[C@H]21
| 1
|
6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic-acid
|
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O)O2
| 0
|
Acenocoumarol
|
CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)oc2ccccc2c1=O
| 0
|
Acetorphan
|
CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
| 0
|
Althiazide
|
C=CCSC[C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
| 0
|
Amikacin
|
NCC[C@H](O)C(=O)N[C@@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](N)[C@@H]1O
| 0
|
Aminophylline
|
Cn1c(=O)c2[nH]cnc2n(C)c1=O
| 0
|
Aminopyrine
|
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
| 0
|
Amrinone
|
Nc1cc(-c2ccncc2)c[nH]c1=O
| 0
|
Antazoline
|
c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
| 1
|
Antimycin A
|
CCCCCC[C@@H]1C(=O)O[C@@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C
| 0
|
Aposcopolamine
|
C=C(C(=O)OC1C[C@H]2[C@@H]3O[C@@H]3[C@@H](C1)N2C)c1ccccc1
| 0
|
Ascorbic acid
|
O=C1C(O)=C(O)O[C@H]1[C@H](O)CO
| 0
|
Atropine
|
CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
| 0
|
Azlocillin
|
CC1(C)S[C@@H]2C(NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 0
|
Bambuterol
|
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([C@H](O)CNC(C)(C)C)c1
| 0
|
Bendroflumethiazide
|
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@@H](Cc1ccccc1)NS2(=O)=O
| 0
|
Bergenin
|
COc1c(O)cc2c(c1O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1OC2=O
| 0
|
Betulinic acid
|
C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]12
| 0
|
Bicuculline
|
CN1CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
| 0
|
Bisacodyl
|
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
| 0
|
Boldine
|
COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
| 0
|
Bosulfan
|
CS(=O)(=O)OCCCCOS(C)(=O)=O
| 0
|
Bromopride
|
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
| 0
|
Bupivacainne
|
CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
| 0
|
Carbenicillin
|
CC1(C)S[C@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O
| 0
|
Carbenoxolone
|
CC1(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@@]5(C)CC[C@@]43C)[C@]2(C)CC[C@H]1OC(=O)CCC(=O)O
| 1
|
Carbinoxamine
|
CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1
| 0
|
Carmustine
|
O=NN(CCCl)C(=O)NCCCl
| 0
|
Cefaclor
|
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
| 0
|
Cefmetazole
|
CO[C@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21
| 0
|
Cefoperazone
|
CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)C(=O)C1=O
| 0
|
Cefuroxime
|
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
| 0
|
Cephalothin
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@@H]2SC1
| 0
|
Cephapirin
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CSc3ccncc3)[C@H]2SC1
| 0
|
Chenodiol
|
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2C3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
| 1
|
Chlormethazone
|
CN1C(=O)CCS(=O)(=O)[C@H]1c1ccc(Cl)cc1
| 0
|
Chlorogenic acid
|
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
| 0
|
Chlorphenesin carbamate
|
NC(=O)OC[C@@H](O)COc1ccc(Cl)cc1
| 1
|
Chlorpropamide
|
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
| 0
|
Chlorthalidone
|
NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl
| 0
|
Chlorthiazide
|
NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O
| 0
|
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
|
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
| 0
|
Clenbuterol
|
CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1
| 0
|
Clindamycin
|
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)N(C)C1
| 1
|
Clofibric acid
|
CC(C)(Oc1ccc(Cl)cc1)C(=O)O
| 0
|
Convolamine
|
COc1ccc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)cc1OC
| 0
|
Cortisol(Hydrocortisone)
|
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO
| 0
|
Cyproheptadine
|
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
| 1
|
Delcorine
|
CCN1C[C@@]2(COC)CC[C@@H](OC)[C@]34[C@H]5C[C@H]6[C@H](OC)C[C@@]7(OCO[C@@]7([C@H](O)[C@@H]23)[C@H]14)[C@@H]5[C@@H]6OC
| 0
|
Delsoline
|
CCN1C[C@]2(COC)CC[C@@H](O)[C@@]34[C@H]5C[C@H]6[C@H](OC)C[C@](O)([C@H]5[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]23)[C@@H]14
| 0
|
Deltaline
|
CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@]5(O)[C@@H]1OC)[C@H](C(C)=O)[C@@H]42
| 0
|
Demeclocycline
|
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@H]12
| 0
|
Diethylstilbestrol
|
CC/C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1
| 0
|
Dimethadione
|
CC1(C)OC(=O)NC1=O
| 0
|
Dinestrol
|
C/C=C(C(=C\C)\c1ccc(O)cc1)/c1ccc(O)cc1
| 0
|
Diperocaine
|
O=C(Nc1ccccc1)OC[C@@H](CN1CCCCC1)OC(=O)Nc1ccccc1
| 1
|
Diphenylpyraline
|
CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
| 0
|
Discretamine
|
COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2
| 1
|
Dobutamine
|
C[C@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
| 0
|
Doxeipin
|
CN(C)CC/C=C1/c2ccccc2COc2ccccc21
| 1
|
Doxycycline-cyclate
|
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21
| 0
|
Eburnamonine
|
CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32
| 0
|
Epicatechin
|
Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
| 0
|
Ergocornine
|
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12
| 0
|
Ergocristine
|
CC(C)[C@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@]2(O)C3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
| 1
|
Ergocryptine
|
CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
| 1
|
Eserine
|
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
| 0
|
Ethionamide
|
CCc1cc(C(N)=S)ccn1
| 0
|
Ethoxyquin
|
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
| 0
|
Etifenin
|
CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O
| 0
|
Evoxine
|
COc1c2ccoc2nc2c(OC)c(OC[C@H](O)C(C)(C)O)ccc12
| 0
|
Felodipine
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl
| 0
|
Fenfluramine
|
CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1
| 0
|
Fenoprofen
|
C[C@H](C(=O)O)c1cccc(Oc2ccccc2)c1
| 0
|
Fenoterol
|
C[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
| 1
|
Fipexide
|
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
| 1
|
Flavoxate
|
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
| 1
|
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