Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Valsartan
|
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C
| 1
|
Nicardipine
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
| 1
|
Morphine
|
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
| 1
|
Clomethiazole
|
Cc1ncsc1CCCl
| 1
|
Methyldopa
|
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
| 1
|
Promethazine
|
CC(CN1c2ccccc2Sc2ccccc21)N(C)C
| 1
|
Progesterone
|
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
| 1
|
Chlorpromazine
|
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
| 1
|
Labetalol
|
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
| 1
|
Sulfasalazine
|
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
| 1
|
Carvedilol
|
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
| 1
|
Lincomycin
|
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1
| 1
|
Miconazole
|
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
| 1
|
Glucosamine
|
N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
| 1
|
Metolazone
|
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
| 1
|
Cilazaprilat
|
O=C(O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O
| 1
|
Pipotiazine
|
CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
| 1
|
Tacrine
|
Nc1c2c(nc3ccccc13)CCCC2
| 1
|
Scopolamine
|
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21
| 1
|
Idarubicin
|
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
| 1
|
Fluorouracil
|
O=c1[nH]cc(F)c(=O)[nH]1
| 1
|
Papaverine
|
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
| 1
|
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
|
Doxepin
|
CN(C)CCC=C1c2ccccc2COc2ccccc21
| 1
|
Propranolol
|
CC(C)NCC(O)COc1cccc2ccccc12
| 1
|
Pentoxifylline
|
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
| 1
|
Lynestrenol
|
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
| 1
|
Bucindolol
|
CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N
| 1
|
Flurazepam
|
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
| 1
|
Noscapine
|
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
| 1
|
Nafcillin
|
CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12
| 1
|
Chlortetracycline
|
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
| 1
|
Fexofenadine
|
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
| 1
|
Zaleplon
|
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1
| 1
|
Topotecan
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
| 1
|
Prenalterol
|
CC(C)NC[C@H](O)COc1ccc(O)cc1
| 1
|
Lidocaine
|
CCN(CC)CC(=O)Nc1c(C)cccc1C
| 1
|
Moxestrol
|
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C
| 1
|
Propiomazine
|
CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2
| 1
|
Yohimbine
|
COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21
| 1
|
Levodopa
|
N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
| 1
|
Ketobemidone
|
CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
| 1
|
Cefuroxime
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
| 1
|
Perphenazine
|
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 1
|
Spiramycin
|
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O
| 1
|
Nefopam
|
CN1CCOC(c2ccccc2)c2ccccc2C1
| 1
|
Fosfomycin
|
C[C@@H]1O[C@@H]1P(=O)(O)O
| 1
|
Benazepril
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
| 1
|
Pergolide
|
CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
| 1
|
Sildenafil
|
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
| 1
|
Trimipramine
|
CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
| 1
|
Entacapone
|
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
| 1
|
Mitotane
|
Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
| 1
|
Nalmefene
|
C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
| 1
|
Bromopride
|
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
| 1
|
Bendamustine
|
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
| 1
|
Thioridazine
|
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
| 1
|
Flupentixol
|
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 1
|
Cloxacillin
|
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12
| 1
|
Cisapride
|
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC
| 1
|
Loperamide
|
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
| 1
|
Teniposide
|
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
| 1
|
Exemestane
|
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
| 1
|
Famotidine
|
NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
| 1
|
Candesartan
|
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
| 1
|
Oxprenolol
|
C=CCOc1ccccc1OCC(O)CNC(C)C
| 1
|
Metoprolol
|
COCCc1ccc(OCC(O)CNC(C)C)cc1
| 1
|
Quinapril
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
| 1
|
Ribavirin
|
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
| 1
|
Imipramine
|
CN(C)CCCN1c2ccccc2CCc2ccccc21
| 1
|
Zolmitriptan
|
CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
| 1
|
Trimetrexate
|
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
| 1
|
Troglitazone
|
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
| 1
|
Bufuralol
|
CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
| 1
|
Amiodarone
|
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
| 1
|
Hydromorphone
|
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
| 1
|
Tulobuterol
|
CC(C)(C)NCC(O)c1ccccc1Cl
| 1
|
Molsidomine
|
CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1
| 1
|
Amisulpride
|
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
| 1
|
Penclomedine
|
COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC)c1Cl
| 1
|
Penicillamine
|
CC(C)(S)[C@@H](N)C(=O)O
| 1
|
Fructose
|
OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O
| 1
|
Amiloride
|
N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
| 1
|
Mirtazapine
|
CN1CCN2c3ncccc3Cc3ccccc3C2C1
| 1
|
Ropinirole
|
CCCN(CCC)CCc1cccc2c1CC(=O)N2
| 1
|
Atropine
|
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2
| 1
|
Paroxetine
|
Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
| 1
|
Triazolam
|
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
| 1
|
Eletriptan
|
CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
| 1
|
Colchicine
|
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
| 1
|
Nebivolol
|
OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
| 1
|
Methotrexate
|
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
| 1
|
Dipyridamole
|
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
| 1
|
Reserpine
|
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
| 1
|
Enalapril
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
| 1
|
Meperidine
|
CCOC(=O)C1(c2ccccc2)CCN(C)CC1
| 1
|
Ranitidine
|
CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
| 1
|
Rabeprazole
|
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C
| 1
|
Etoposide
|
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
| 1
|
Metformin
|
CN(C)C(=N)NC(=N)N
| 1
|
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