Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
3,5,7-Trihydroxy-3',4',5'-trimethoxyflavone
|
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(OC)c1OC
| 1
|
3,6,3',4'-Tetramethoxyflavone
|
COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c2c1
| 1
|
5,6,7,3',4'-Pentamethoxyflavone
|
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC
| 1
|
5,6,7,3',4',5'-Hexamethoxyflavone
|
COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc(OC)c1OC
| 1
|
7,3',4'-Trimethoxyflavone
|
COc1ccc2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1
| 1
|
Carvedilol
|
COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12
| 1
|
Ciprofloxacin
|
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
| 0
|
Cyclophosphamide
|
O=P1(N(CCCl)CCCl)NCCCO1
| 0
|
Dextromethorphan
|
COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3
| 0
|
Fluphenazine
|
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 1
|
Gallopamil
|
COc1ccc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
| 1
|
Lidocaine
|
CCN(CC)CC(=O)Nc1c(C)cccc1C
| 0
|
Nobiletin
|
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC
| 1
|
Norverapamil
|
COc1ccc(CCNCCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
| 1
|
Pravastatin acid
|
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
|
Reserpine
|
COC(=O)[C@@H]1[C@@H](OC)[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]12
| 1
|
Biricodar VX710
|
COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC
| 1
|
Mibefradil
|
COCC(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
| 1
|
Atorvastatin lactone
|
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H]1C[C@@H](O)CC(=O)O1
| 1
|
Simvastatin lactone
|
CCC(C)(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
|
Amprenavir
|
CC(C)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
| 0
|
Colchicine
|
COc1cc2c(c(OC)c1OC)[C@H]1CC[C@@H](OC)C(=O)C[C@@H]1[C@H](NC(C)=O)CC2
| 0
|
Dexamethasone
|
C=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)C12F
| 0
|
Diphenhydramine
|
CN(C)CCOC(c1ccccc1)c1ccccc1
| 0
|
Indinavir
|
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
| 0
|
Propranolol
|
CC(C)NC[C@H](O)COc1cccc2ccccc12
| 0
|
Triamterene
|
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
| 0
|
Trimethoprim
|
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
| 0
|
Diazepam
|
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
| 0
|
Ethosuximide
|
CC[C@]1(C)CC(=O)NC1=O
| 0
|
Loperamide
|
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
| 1
|
Loratadine
|
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
| 1
|
Methylphenidate
|
COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
| 0
|
Metoclopramide
|
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
| 0
|
Prazosin
|
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
| 0
|
Selegiline
|
C#CCN(C)[C@@H](C)Cc1ccccc1
| 0
|
Sulpiride
|
CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
| 0
|
Zolpidem
|
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
| 0
|
Desmethylazelastine
|
O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1[C@H]1CCCNCC1
| 1
|
Manidipine
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H]1c1cccc([N+](=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@]32OO4
| 0
|
Desethylamodiaquine
|
CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
| 1
|
Ferulic acid
|
COc1cc(/C=C/C(=O)O)ccc1O
| 0
|
Flavone
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 1
|
Genistein
|
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
| 0
|
Metrifonate
|
COP(=O)(OC)[C@H](O)C(Cl)(Cl)Cl
| 0
|
Quinine
|
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
| 1
|
LY335979(Zosuquidar)
|
O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@H]3[C@H](c4ccccc42)C3(F)F)CC1
| 1
|
Tamolarizine
|
COc1ccc([C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC
| 1
|
Astemizole
|
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
| 1
|
Clotrimazole
|
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
| 1
|
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
| 1
|
Propafenone
|
CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1
| 1
|
Dexloxiglumide
|
CCCCCN(CCCOC)C(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
| 1
|
Cilostazol
|
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
| 1
|
Ellipticine
|
Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
| 0
|
Lidoflazine
|
Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
| 0
|
D-617
|
CNCCC[C@](C#N)(c1ccc(OC)c(OC)c1)C(C)C
| 0
|
D-620
|
COc1ccc([C@@](C#N)(CCCN)C(C)C)cc1OC
| 0
|
D-703
|
COc1cc([C@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)ccc1O
| 1
|
Diltiazem
|
COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
| 1
|
Doxorubicin
|
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
|
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
| 0
|
GF120918(Elacridar)
|
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2
| 1
|
Hoechst33342(Bisbenzimide)
|
CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1
| 0
|
Mebendazole
|
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
| 1
|
Midazolam
|
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
| 1
|
Monensin
|
CC[C@@]1([C@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@@H](C)C[C@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@@]3(C[C@@H](O)[C@@H](C)[C@@H]([C@H](C)[C@@H](OC)[C@@H](C)C(=O)O)O3)O2)O1
| 1
|
Nitrendipine
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1
| 1
|
Testosterone
|
C[C@@]12CCC(=O)C=C1CCC1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12
| 1
|
Yohimbine
|
COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]21
| 0
|
Acrivastine
|
Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
| 0
|
Amitriptylline
|
CN(C)CCC=C1c2ccccc2CCc2ccccc21
| 1
|
Antipyrine
|
Cc1cc(=O)n(-c2ccccc2)n1C
| 0
|
Atenolol
|
CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
| 0
|
Biperiden
|
O[C@](CCN1CCCCC1)(c1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2
| 0
|
Bromocriptine
|
CC(C)C[C@H]1C(=O)N2CCCC2[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
|
Cetirizine
|
O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
| 0
|
Chlorprothixene
|
CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
| 1
|
Clemastine
|
CN1CCC[C@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
| 1
|
Doxylamine
|
CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1
| 0
|
Flumazenil
|
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
| 0
|
Imipramine
|
CN(C)CCCN1c2ccccc2CCc2ccccc21
| 0
|
Ketamine
|
CN[C@@]1(c2ccccc2Cl)CCCCC1=O
| 0
|
Labetolol
|
C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1
| 0
|
Levomeprazine
|
COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2
| 1
|
Mannitol
|
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
| 0
|
Maprotiline
|
CNCCCC12CCC(c3ccccc31)c1ccccc12
| 1
|
Mequitazine
|
c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CN2CCC1CC2
| 1
|
Metoprolol
|
COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1
| 0
|
Mexilitene
|
Cc1cccc(C)c1OC[C@@H](C)N
| 0
|
Naltrexone
|
O=C1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5
| 0
|
Nelfinavir
|
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
| 1
|
Nitrazepam
|
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
| 0
|
Nordazepam
|
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
| 0
|
Noscapine
|
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
| 1
|
Perphenazine
|
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 1
|
Pheniramine
|
CNCC[C@H](c1ccccc1)c1ccccn1
| 0
|
Pirenzapine
|
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
| 0
|
Risperidone
|
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
| 1
|
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