Drug_ID
float64 247
54.7M
| Drug
stringlengths 11
168
| Y
float64 0
1
|
|---|---|---|
247
|
C[N+](C)(C)CC(=O)[O-]
| 0
|
298
|
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
| 0
|
338
|
O=C(O)c1ccccc1O
| 0
|
444
|
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
| 0
|
681
|
NCCc1ccc(O)c(O)c1
| 0
|
892
|
OC1C(O)C(O)C(O)C(O)C1O
| 0
|
978
|
Nc1ccc(C(=O)O)cc1
| 0
|
988
|
CC(C)(CO)C(O)C(=O)NCCC(=O)O
| 0
|
1,046
|
NC(=O)c1cnccn1
| 1
|
1,130
|
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
| 0
|
1,674
|
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
| 1
|
1,935
|
Nc1c2c(nc3ccccc13)CCCC2
| 0
|
1,986
|
CC(=O)Nc1nnc(S(N)(=O)=O)s1
| 1
|
1,989
|
CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
| 1
|
2,082
|
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
| 1
|
2,088
|
NCCCC(O)(P(=O)(O)O)P(=O)(O)O
| 0
|
2,094
|
O=c1ncnc2[nH][nH]cc1-2
| 1
|
2,130
|
NC12CC3CC(CC(C3)C1)C2
| 0
|
2,140
|
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
| 0
|
2,145
|
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
| 0
|
2,160
|
CN(C)CCC=C1c2ccccc2CCc2ccccc21
| 0
|
2,179
|
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
| 1
|
2,244
|
CC(=O)Oc1ccccc1C(=O)O
| 0
|
2,247
|
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
| 0
|
2,249
|
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
| 0
|
2,265
|
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
| 1
|
2,333
|
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
| 1
|
2,341
|
CC(Cc1ccccc1)N(C)Cc1ccccc1
| 0
|
2,381
|
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
| 0
|
2,406
|
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
| 1
|
2,471
|
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
| 1
|
2,474
|
CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
| 0
|
2,477
|
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 0
|
2,478
|
CS(=O)(=O)OCCCCOS(C)(=O)=O
| 1
|
2,520
|
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
| 1
|
2,554
|
NC(=O)N1c2ccccc2C=Cc2ccccc21
| 1
|
2,562
|
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
| 0
|
2,564
|
CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
| 0
|
2,576
|
CCCC(C)(COC(N)=O)COC(=O)NC(C)C
| 0
|
2,610
|
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1
| 1
|
2,710
|
CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
| 0
|
2,717
|
CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1
| 1
|
2,725
|
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
| 0
|
2,727
|
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
| 1
|
2,733
|
O=c1[nH]c2cc(Cl)ccc2o1
| 1
|
2,749
|
Cc1cc(C2CCCCC2)n(O)c(=O)c1
| 0
|
2,764
|
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
| 1
|
2,803
|
Clc1cccc(Cl)c1NC1=NCCN1
| 1
|
2,818
|
CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1
| 1
|
2,898
|
CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
| 1
|
2,913
|
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
| 1
|
2,952
|
O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
| 1
|
2,973
|
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
| 0
|
3,042
|
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
| 0
|
3,152
|
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
| 0
|
3,162
|
CN(C)CCOC(C)(c1ccccc1)c1ccccn1
| 0
|
3,202
|
CC[N+](C)(C)c1cccc(O)c1
| 0
|
3,305
|
CC(O)(P(=O)(O)O)P(=O)(O)O
| 0
|
3,308
|
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
| 1
|
3,330
|
N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
| 1
|
3,339
|
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
| 1
|
3,345
|
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
| 0
|
3,351
|
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
| 1
|
3,354
|
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
| 0
|
3,366
|
Nc1[nH]c(=O)ncc1F
| 1
|
3,385
|
O=c1[nH]cc(F)c(=O)[nH]1
| 1
|
3,386
|
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| 0
|
3,394
|
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
| 1
|
3,397
|
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
| 1
|
3,404
|
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1
| 0
|
3,435
|
O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1
| 1
|
3,446
|
NCC1(CC(=O)O)CCCCC1
| 0
|
3,467
|
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
| 0
|
3,518
|
NC(N)=NCCN1CCCCCCC1
| 0
|
3,610
|
CCCCCCc1ccc(O)cc1O
| 0
|
3,675
|
NNCCc1ccccc1
| 0
|
3,676
|
CCN(CC)CC(=O)Nc1c(C)cccc1C
| 0
|
3,698
|
Nc1cc(-c2ccncc2)c[nH]c1=O
| 1
|
3,715
|
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
| 1
|
3,724
|
CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
| 0
|
3,748
|
CC(C)NNC(=O)c1ccncc1
| 1
|
3,783
|
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
| 0
|
3,821
|
CNC1(c2ccccc2Cl)CCCCC1=O
| 0
|
3,825
|
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
| 1
|
3,826
|
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
| 1
|
3,899
|
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
| 1
|
3,902
|
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
| 1
|
3,955
|
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
| 0
|
3,961
|
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
| 1
|
4,011
|
CNCCCC12CCC(c3ccccc31)c1ccccc12
| 0
|
4,030
|
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
| 1
|
4,034
|
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
| 0
|
4,037
|
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
| 1
|
4,046
|
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
| 0
|
4,054
|
CC12CC3CC(C)(C1)CC(N)(C3)C2
| 0
|
4,078
|
CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21
| 1
|
4,086
|
CC(C)NCC(O)c1cc(O)cc(O)c1
| 0
|
4,173
|
Cc1ncc([N+](=O)[O-])n1CCO
| 1
|
4,192
|
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
| 0
|
4,195
|
COc1ccc(OC)c(C(O)CNC(=O)CN)c1
| 0
|
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