Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Flucinonide
|
CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C
| 0
|
Fludrocortisone
|
C[C@]12C[C@H](O)[C@]3(F)[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@]2(O)C(=O)CO
| 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
|
Fluorometholone
|
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]21C
| 0
|
Folic acid
|
Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
| 0
|
Folisidine
|
COc1cc(=O)n(C)c2c(OC[C@H](O)C(C)(C)O)cccc12
| 0
|
Fosfosal
|
O=C(O)c1ccccc1OP(=O)(O)O
| 0
|
Gallamine
|
Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12
| 0
|
Ganciclovir
|
Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1
| 0
|
Gelsemin
|
C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@@H]32
| 0
|
Gliclazide
|
Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1
| 0
|
Guaifenesin
|
COc1ccccc1OC[C@@H](O)CO
| 0
|
Haloprogin
|
Clc1cc(Cl)c(OCC#CI)cc1Cl
| 0
|
Harmalol
|
CC1=c2[nH]c3c(c2CCN1)C=CC(=O)C=3
| 1
|
Harman
|
Cc1nccc2c1[nH]c1ccccc12
| 0
|
Heliotrine
|
CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)C12)C(C)C
| 0
|
Hepes
|
O=S(=O)(O)CCN1CCN(CCO)CC1
| 0
|
Hermaline
|
COc1ccc2c(c1)=NC1=C(C)NCCC=21
| 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
|
Hexetrol
|
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1
| 0
|
Hippeastrine
|
CN1CCC2=C[C@@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5
| 0
|
Hydrastine
|
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3
| 1
|
Hydrastinine
|
CN1CCc2cc3c(cc2[C@@H]1O)OCO3
| 0
|
Ifenprodil
|
C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
| 0
|
Isoconazole
|
Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
| 1
|
Isocorydine
|
COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
| 0
|
Isosorbide
|
O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H](O[N+](=O)[O-])CO[C@@H]12
| 0
|
Kanamycin
|
NC[C@@H]1O[C@H](O[C@H]2C(O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](N)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@H](O)[C@@H]1O
| 0
|
Karakoline
|
CCN1C[C@]2(C)CC[C@@H](O)[C@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@@H]6O
| 0
|
Ketotifen
|
CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
| 0
|
Kinetin
|
c1coc(CNc2ncnc3nc[nH]c23)c1
| 0
|
Laudanosine
|
COc1cc(Br)c(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC
| 1
|
Leflunomide
|
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
| 0
|
Leucovorin
|
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
| 0
|
Levobunolol
|
CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O
| 0
|
Levonorgestrel
|
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@]21CC
| 0
|
Lobeline
|
CN1[C@@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1
| 0
|
Lovastatin Lactone
|
CC[C@@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]21
| 1
|
Loxapine
|
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
| 1
|
Lucidril
|
CN(C)CCOC(=O)COc1ccc(Cl)cc1
| 0
|
Lycorine
|
O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@H]23)OCO5
| 0
|
Lysuride
|
CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
| 1
|
Mebeverine
|
CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H](C)Cc1ccc(OC)cc1
| 0
|
Mechlorethamine
|
CN(CCCl)CCCl
| 0
|
Meclofenamic Acid
|
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
| 0
|
Mefexamide
|
CCN(CC)CCNC(=O)COc1ccc(OC)cc1
| 0
|
Mefloquine
|
O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1
| 1
|
Mesna
|
O=S(=O)(O)CCS
| 0
|
Methimazole
|
Cn1cc[nH]c1=S
| 0
|
Methixene
|
CN1CCC[C@H](CC2c3ccccc3Sc3ccccc32)C1
| 1
|
Methocarbamol
|
COc1ccccc1OC[C@H](O)COC(N)=O
| 0
|
Methoxamine
|
COc1ccc(OC)c([C@@H](O)[C@H](C)N)c1
| 0
|
Methylergonovine
|
CC[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
| 0
|
Methylprednisolone
|
C[C@@H]1C[C@H]2[C@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12
| 1
|
Mifepristone
|
CC#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]21C
| 1
|
Mimosine
|
N[C@H](Cn1ccc(=O)c(O)c1)C(=O)O
| 0
|
Mitotane
|
Clc1ccc([C@H](c2ccccc2Cl)C(Cl)Cl)cc1
| 0
|
Monocrotaline
|
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)C23
| 0
|
Myricetin
|
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
| 0
|
N-acetylaspartate
|
CC(=O)N[C@H](CC(=O)O)C(=O)O
| 0
|
N-acetylmuramate
|
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)O
| 0
|
Naproxen
|
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
| 0
|
Naringin
|
C[C@@H]1O[C@H](O[C@@H]2[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
| 0
|
Neamine
|
NC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](N)C[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
| 0
|
Nebramycin
|
NC[C@@H]1O[C@H](O[C@H]2C(O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@@H]2N)[C@@H](N)C[C@H]1O
| 0
|
Nefopam
|
CN1CCO[C@@H](c2ccccc2)c2ccccc2C1
| 0
|
Nicergoline
|
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13
| 1
|
Nifazenone
|
Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C
| 0
|
Niflumic Acid
|
O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
| 0
|
Nordefrin
|
C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
| 0
|
Orciprenaline
|
CC(C)NC[C@H](O)c1cc(O)cc(O)c1
| 0
|
Orphenadrine
|
Cc1ccccc1[C@H](OCCN(C)C)c1ccccc1
| 0
|
Oxalamine
|
CCN(CC)CCc1nc(-c2ccccc2)no1
| 0
|
Parhexilene
|
C1CCC(C(C[C@@H]2CCCCN2)C2CCCCC2)CC1
| 1
|
Paromomycin
|
NC[C@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@@H](O[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4N)[C@@H](N)C[C@@H](N)[C@@H]3O)[C@@H]2O)[C@@H](N)[C@@H](O)[C@H]1O
| 0
|
Parthenolide
|
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@@H]21
| 0
|
Pempidine
|
CN1C(C)(C)CCCC1(C)C
| 0
|
Pentoxifylline
|
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
| 1
|
Pentylentetrazole
|
C1CCc2nnnn2CC1
| 1
|
Pepstatin
|
CC(C)CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
| 0
|
Phenacetin
|
CCOc1ccc(NC(C)=O)cc1
| 0
|
Phenazopyridine
|
Nc1ccc(/N=N/c2ccccc2)c(N)n1
| 0
|
Phyllabine
|
COc1cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)ccc1O
| 0
|
Picrotoxinin
|
C=C(C)[C@H]1[C@@H]2OC(=O)[C@@H]1[C@@]1(O)C[C@@H]3O[C@]34C(=O)O[C@H]2[C@@]14C
| 0
|
Podophyllotoxin
|
COc1cc([C@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC
| 0
|
Prednisolone
|
C[C@]12C=CC(=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
|
Prenylamine lactate
|
C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
| 0
|
Pridinol
|
OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
| 0
|
Proadifen
|
CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
| 1
|
Propylthiouracil
|
CCCc1cc(=O)[nH]c(=S)[nH]1
| 0
|
Quercetin
|
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
| 0
|
Racinine
|
COc1ccn(C)c(=O)c1C#N
| 0
|
Salsolidine
|
COc1cc2c(cc1OC)[C@@H](C)NCC2
| 0
|
Salsolinol
|
C[C@@H]1NCCc2cc(O)c(O)cc21
| 0
|
Securinine
|
O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@@H]1CCCCN31
| 0
|
Semustine
|
CC1CCC(NC(=O)N(CCCl)N=O)CC1
| 0
|
Seneciphylline
|
C=C1C/C(=C\C)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@]1(C)O)C23
| 0
|
Sevedindione
|
C[C@H]1[C@@H]2CC[C@@]3(O)[C@@H](C[C@@H]4[C@@H]3CC(=O)[C@@H]3CC(=O)CC[C@]34C)[C@H]2CN2C[C@H](C)CC[C@H]12
| 0
|
Spiperone
|
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
| 1
|
Streptozocin
|
CN(N=O)C(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| 0
|
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