Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Succinylsulfathiazole
|
O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
| 0
|
Sulfabenzamide
|
Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
| 0
|
Sulfadimethoxine
|
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
| 0
|
Sulfameter
|
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
| 0
|
Sulfamethazine
|
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
| 0
|
Sulfamethizole
|
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
| 0
|
Sulfapyridine
|
Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
| 0
|
Sulfaquinoxaline
|
Nc1ccc(S(=O)(=O)Nc2ccc3nccnc3c2)cc1
| 0
|
Sulfisoxazole
|
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
| 0
|
Sulmazole
|
COc1cc(S(C)=O)ccc1-c1nc2ncccc2[nH]1
| 0
|
Suprofen
|
C[C@@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1
| 0
|
Suxibuzone
|
CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
| 0
|
Syrosingopine
|
CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@@H](C(=O)OC)[C@@H]2OC)cc1OC
| 0
|
Tadjakonine
|
C=C1C[C@@]23C[C@@H]4[C@@H]5[C@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](OC(C)=O)[C@]57[C@H]([C@@H]2[C@@H](O)[C@@H]1[C@H](OC(C)=O)[C@H]37)N4C6
| 0
|
Terazosin
|
COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC
| 0
|
Terbutaline
|
CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
| 0
|
Tetrahydrozoline
|
c1ccc2c(c1)CCC[C@@H]2C1=NCCN1
| 0
|
Tetramisole
|
c1ccc([C@@H]2CN3CCSC3=N2)cc1
| 0
|
Tetrazoline
|
c1ccc2c(c1)CN1CCCCC1=N2
| 0
|
Thalicarpine
|
COc1cc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@@H](C3)N(C)CC4)cc1OC
| 1
|
Thimerosal
|
O=C(O)c1ccccc1S
| 0
|
Tiapride
|
CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
| 1
|
Tolazamide
|
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
| 0
|
Tremorine
|
C(#CCN1CCCC1)CN1CCCC1
| 0
|
Triamcinolone
|
C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H](O)[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@]12F
| 0
|
Trifluoperazine
|
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 1
|
Triiodothyronine
|
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
| 0
|
Trimetazidine
|
COc1ccc(CN2CCNCC2)c(OC)c1OC
| 0
|
Trimethadione
|
CN1C(=O)OC(C)(C)C1=O
| 0
|
Trioxsalen
|
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
| 0
|
Ungerine
|
CO[C@@H]1C=C2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]21)OCO4
| 0
|
Vanoxerine
|
Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
| 1
|
Vidarabine
|
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O
| 0
|
Vincamine
|
CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
| 0
|
Vinpocetine
|
CCOC(=O)C1=C[C@@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@H]32
| 1
|
Xylazine
|
Cc1cccc(C)c1NC1=NCCCS1
| 0
|
Yohimbini acid
|
O=C(O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@H]1O
| 0
|
[(2R,3S,5S,6S,7R,8Z,10R,11R,12E)-20,22-dihydroxy-2,5,6-trimethoxy-3,7,9,11,15-pentamethyl-16-oxo-17-azabicyclo[16.3.1]docosa-1(22),8,12,14,18,20-hexaen-10-yl]carbamate
|
CO[C@H]1C[C@@H](C)[C@@H](OC)c2cc(O)cc(c2O)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](OC(N)=O)C(C)=C[C@@H](C)[C@@H]1OC
| 1
|
[(3S,5S,6S,7S,8E,10S,11S,12Z,14E)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl]carbamate
|
C=CCNC1=C2C[C@H](C)C[C@H](OC)[C@@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O
| 1
|
Fexofenadine
|
CC(C)(C(=O)O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
| 0
|
Terfenadine
|
CC(C)(C)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
| 1
|
Quetiapine
|
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
| 1
|
Aldicarb
|
CNC(=O)O/N=C/C(C)(C)SC
| 0
|
Aminocarb
|
CNC(=O)Oc1ccc(N(C)C)c(C)c1
| 0
|
Atrazine
|
CCNc1nc(Cl)nc(NC(C)C)n1
| 0
|
Carbaryl
|
CNC(=O)Oc1cccc2ccccc12
| 0
|
DDE
|
ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
| 0
|
DDT
|
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
| 0
|
Dieldrin
|
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@@H]4C[C@@H]([C@@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl
| 0
|
Hydramethylnon
|
CC1(C)CN=C(NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1
| 1
|
Lannate
|
CNC(=O)O/N=C(\C)SC
| 0
|
Lindane
|
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
| 0
|
Methoxychlor
|
COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
| 0
|
Mevinphos
|
COC(=O)/C=C(/C)OP(=O)(OC)OC
| 0
|
Mirex
|
ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
| 0
|
O-Nitrophenyl-N-N-dimethylcarbamate
|
CCNC(=O)Oc1ccccc1[N+](=O)[O-]
| 0
|
Pentachlorophenol
|
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
| 0
|
Permethrin
|
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1
| 0
|
Propiconazole
|
CCC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
| 0
|
Propoxur
|
CNC(=O)Oc1ccccc1OC(C)C
| 0
|
Toxaphene
|
Cl/C=C1/[C@@H]2C[C@H]([C@@H](Cl)C2(Cl)Cl)C1(CCl)CCl
| 0
|
JTV 519
|
COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2
| 1
|
S09788
|
C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
| 1
|
1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone
|
O=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@@H](O)COc2cccc3ncccc23)CC1
| 1
|
Emopamil
|
CC(C)[C@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1
| 1
|
2-N,4-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine
|
COc1cc2nc(NCCc3cccc(OC)c3OC)nc(NCCc3cccc(OC)c3OC)c2cc1OC
| 1
|
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N,6-N-dimethylquinazoline-2,6-diamine
|
COc1ccc(CCNc2nc(N3CCc4cc(OC)c(OC)cc4C3)c3cc(N(C)C)ccc3n2)cc1OC
| 1
|
4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N,6-dimethylquinazoline-2,4-diamine
|
COc1ccc(CCNc2nc(N(C)Cc3ccccc3)c3cc(C)ccc3n2)cc1OC
| 1
|
HM301818
|
COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
| 1
|
2-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-5,7-dihydroxy-3-methoxychromen-4-one
|
COc1ccc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4OC)ccc3O[C@@H]2CO)cc1OC
| 1
|
2-[(2R,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-5-hydroxy-3,7-dimethoxychromen-4-one
|
COc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)O[C@H](c3ccc(OC)c(OC)c3)[C@@H](CO)O4)oc2c1
| 1
|
2-[(2R,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-5,7-dimethoxychromen-4-one
|
COc1cc(OC)c2c(=O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(OC)c(OC)c3)[C@@H](CO)O4)oc2c1
| 1
|
2-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-trihydroxychromen-4-one
|
COc1ccc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)cc1OC
| 1
|
5-hydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,7-dimethoxychromen-4-one
|
COc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1
| 1
|
5,6,7-trimethoxy-2-phenylchromen-4-one
|
COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC
| 1
|
9-hydroxy-6-phenyl-[1,3]dioxolo[4,5-g]chromen-8-one
|
O=c1cc(-c2ccccc2)oc2cc3c(c(O)c12)OCO3
| 1
|
(5-acetyloxy-4-oxo-7-phenoxy-2-phenylchromen-6-yl)acetate
|
CC(=O)Oc1c(Oc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c2c1OC(C)=O
| 1
|
5,7-dihydroxy-6-phenoxy-2-phenylchromen-4-one
|
O=c1cc(-c2ccccc2)oc2cc(O)c(Oc3ccccc3)c(O)c12
| 1
|
9-methoxy-2,2,6-triphenyl-[1,3]dioxolo[4,5-g]chromen-8-one
|
COc1c2c(cc3oc(-c4ccccc4)cc(=O)c13)OC(c1ccccc1)(c1ccccc1)O2
| 1
|
5,7-dihydroxy-2-phenyl-6-propoxychromen-4-one
|
CCCOc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
| 1
|
(6-acetyloxy-5-hydroxy-4-oxo-2-phenylchromen-7-yl)acetate
|
CC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC(C)=O
| 1
|
6-ethoxy-5-hydroxy-7-methoxy-2-phenylchromen-4-one
|
CCOc1c(OC)cc2oc(-c3ccccc3)cc(=O)c2c1O
| 1
|
5-hydroxy-2-phenyl-6,7-dipropoxychromen-4-one
|
CCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OCCC
| 1
|
5-hydroxy-6,7-dioctoxy-2-phenylchromen-4-one
|
CCCCCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OCCCCCCCC
| 1
|
5-hydroxy-6,7-dipentoxy-2-phenylchromen-4-one
|
CCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OCCCCC
| 1
|
(5,6-diacetyloxy-4-oxo-2-phenylchromen-7-yl)acetate
|
CC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(OC(C)=O)c1OC(C)=O
| 1
|
6,7-dihexoxy-5-methoxy-2-phenylchromen-4-one
|
CCCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OCCCCCC
| 1
|
6,7-dibutoxy-5-methoxy-2-phenylchromen-4-one
|
CCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OCCCC
| 1
|
(5-acetyloxy-4-oxo-2-phenyl-7-phenylmethoxychromen-6-yl)acetate
|
CC(=O)Oc1c(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c2c1OC(C)=O
| 1
|
(5-hydroxy-4-oxo-2-phenyl-6-phenylmethoxychromen-7-yl)acetate
|
CC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OCc1ccccc1
| 1
|
(6-acetyloxy-4-oxo-2-phenyl-5-phenylmethoxychromen-7-yl)acetate
|
CC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(OCc2ccccc2)c1OC(C)=O
| 1
|
2-(2-chlorophenyl)-4-pyrrolidin-1-ylquinazoline
|
Clc1ccccc1-c1nc(N2CCCC2)c2ccccc2n1
| 1
|
N-[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylbenzamide
|
CCCN(C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)C(=O)c1ccccc1
| 1
|
1-[2-[(2S)-3-[di(propan-2-yl)amino]-2-hydroxypropoxy]phenyl]-3-naphthalen-1-ylpropan-1-one
|
CC(C)N(C[C@H](O)COc1ccccc1C(=O)CCc1cccc2ccccc12)C(C)C
| 1
|
1-[2-[(2S)-2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]propan-1-one
|
CCC(=O)c1ccccc1OC[C@@H](O)CN1CCC(O)(c2ccccc2)CC1
| 1
|
1-[2-[(2S)-2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]-2-naphthalen-1-ylethanone
|
O=C(Cc1cccc2ccccc12)c1ccccc1OC[C@@H](O)CN1CCC(O)(c2ccccc2)CC1
| 1
|
1-[3-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]ethanone
|
CC(=O)c1cccc(OC[C@H](O)CN2CCCCC2)c1
| 1
|
1-[3-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
|
CC(=O)c1cccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1
| 1
|
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
|
COc1ccc(OC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1
| 1
|
1-[2-[(2S)-2-hydroxy-3-[[(1R)-2-methyl-1-phenylpropyl]amino]propoxy]phenyl]-3-phenylpropan-1-one
|
CC(C)[C@@H](NC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)c1ccccc1
| 1
|
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