Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Dimercaprol
|
OCC(S)CS
| 0
|
Edrophonium
|
CC[N+](C)(C)c1cccc(O)c1
| 0
|
Vidarabine
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
| 0
|
Cefacetrile
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
| 0
|
Ticarcillin
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
| 0
|
Cefoxitin
|
CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
| 0
|
Ceftazidime
|
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
| 0
|
Arbekacin
|
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
| 0
|
Ceftriaxone
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1
| 0
|
Epirubicin
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
| 0
|
Vecuronium
|
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1
| 0
|
Pancuronium
|
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
| 0
|
Cefodizime
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)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
|
Alcuronium
|
C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
| 0
|
Imipenem
|
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@H]12
| 0
|
Ibandronate
|
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
| 0
|
Oxitropium
|
CC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21
| 0
|
Alfentanil
|
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
| 0
|
Benzthiazide
|
NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O
| 0
|
Aztreonam
|
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc([NH3+])n2)C(=O)N1S(=O)(=O)[O-]
| 0
|
Tobramycin
|
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
| 0
|
Streptomycin
|
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
| 0
|
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
| 0
|
Acarbose
|
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
| 0
|
Nystatin
|
C[C@@H]1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)C[C@]2(O)CC(O)C(C(=O)O)C(CC(O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2
| 0
|
Neostigmine
|
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
| 0
|
Fenoterol
|
CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
| 0
|
Cimetropium
|
C[N+]1(CC2CC2)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21
| 0
|
Raloxifene
|
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
| 0
|
Octreotide
|
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
| 0
|
Norepinephrine
|
NC[C@H](O)c1ccc(O)c(O)c1
| 0
|
Ipratropium
|
CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2
| 0
|
Nedocromil
|
CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
| 0
|
Fluphenazine
|
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 0
|
Testosterone
|
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
| 0
|
Saquinavir
|
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
| 0
|
Norfenefrine
|
NCC(O)c1cccc(O)c1
| 0
|
Acetylcysteine
|
CC(=O)N[C@@H](CS)C(=O)O
| 0
|
Estradiol
|
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
| 0
|
Desogestrel
|
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC
| 0
|
Tetrabenazine
|
COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
| 0
|
Melagatran
|
N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
| 0
|
Probucol
|
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
| 0
|
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
| 0
|
Oxybutynin
|
CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
| 0
|
Proquazone
|
Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
| 0
|
Vinpocetine
|
CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
| 0
|
Proscillaridin
|
C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
| 0
|
Uridine
|
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
| 0
|
Alprenolol
|
C=CCc1ccccc1OCC(O)CNC(C)C
| 0
|
Meptazinol
|
CCC1(c2cccc(O)c2)CCCCN(C)C1
| 0
|
Selegiline
|
C#CCN(C)[C@H](C)Cc1ccccc1
| 0
|
Zotepine
|
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
| 0
|
Atovaquone
|
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
| 0
|
Azosemide
|
NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl
| 0
|
Nimodipine
|
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
| 0
|
Mercaptopurine
|
S=c1nc[nH]c2nc[nH]c12
| 0
|
Foscarnet
|
O=C(O)P(=O)(O)O
| 0
|
Bifemelane
|
CNCCCCOc1ccccc1Cc1ccccc1
| 0
|
Chlorothiazide
|
NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O
| 0
|
Methysergide
|
CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
| 0
|
Eprosartan
|
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
| 0
|
Pyridostigmine
|
CN(C)C(=O)Oc1ccc[n+](C)c1
| 0
|
Terbutaline
|
CC(C)(C)NCC(O)c1cc(O)cc(O)c1
| 0
|
Lisuride
|
CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
| 0
|
Pirenzepine
|
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
| 0
|
Nilvadipine
|
COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
| 0
|
Atorvastatin
|
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
| 0
|
Methylphenidate
|
COC(=O)C(c1ccccc1)C1CCCCN1
| 0
|
Alprostadil
|
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
| 0
|
Mannitol
|
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
| 0
|
Nalbuphine
|
Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
| 0
|
Iloprost
|
CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O
| 0
|
Pentazocine
|
CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
| 0
|
Pravastatin
|
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
| 0
|
Lacidipine
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
| 0
|
Gallopamil
|
COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
| 0
|
Guanethidine
|
NC(N)=NCCN1CCCCCCC1
| 0
|
Ketamine
|
CNC1(c2ccccc2Cl)CCCCC1=O
| 0
|
Dihydrocodeine
|
COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
| 0
|
Terguride
|
CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
| 0
|
Vincamine
|
CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
| 0
|
Cinacalcet
|
C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
| 0
|
Auranofin
|
CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
| 0
|
Lorcainide
|
CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1
| 0
|
Flunisolide
|
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
| 0
|
Metopimazine
|
CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1S2
| 0
|
Hesperidin
|
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
| 0
|
Tizanidine
|
Clc1ccc2nsnc2c1NC1=NCCN1
| 1
|
Streptozocin
|
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| 1
|
Flumazenil
|
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
| 1
|
Verapamil
|
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
| 1
|
ximelagatran
|
CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1
| 1
|
Tacrolimus
|
C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
| 1
|
Mianserin
|
CN1CCN2c3ccccc3Cc3ccccc3C2C1
| 1
|
Mebendazole
|
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
| 1
|
Hydralazine
|
NNc1nncc2ccccc12
| 1
|
Bretylium
|
CC[N+](C)(C)Cc1ccccc1Br
| 1
|
Metergoline
|
CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
| 1
|
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