Drug_ID
float64 | Drug
string | Y
int64 |
|---|---|---|
644,675
|
CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
| 1
|
644,851
|
Clc1ccccc1-c1nc(-c2ccccc2)n[nH]1
| 1
|
644,968
|
COc1ccccc1CNC(=O)Cn1nnc(-c2ccncc2)n1
| 1
|
645,063
|
CC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2C)c1
| 0
|
645,164
|
CCC(c1nnnn1CC1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O
| 0
|
6,602,688
|
Br.N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
| 1
|
645,578
|
Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3C(C)CCCC3C)cc2)CC1
| 1
|
645,818
|
COc1cccc2c(=O)c(C(=O)NCc3cccs3)c[nH]c12
| 1
|
645,911
|
CCc1nnc(SCc2ccc(OC(C)C)cc2)n1N
| 1
|
645,965
|
Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N2c3ccccc3CC2C)CC1
| 1
|
6,398,898
|
O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)OCc1ccccc1
| 1
|
646,164
|
CCOC(=O)CSC1=C(C#N)C(C)C2=C(CCCC2=O)N1
| 1
|
646,353
|
CCOC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
| 1
|
646,395
|
CCSC1=C(C#N)C2(CCCCC2)C(C#N)=C(N)N1
| 1
|
646,427
|
FC(F)(F)c1ccc(N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)nc1
| 1
|
646,472
|
CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
| 1
|
646,515
|
CCOC(=O)C(NC(C)=O)C(OC(C)=O)c1cccc(N(CCO)CCO)c1
| 0
|
646,597
|
CCC(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2
| 1
|
6,602,690
|
CN(C)CCNC(=O)C(C(=O)c1ccc(F)cc1)n1ccccc1=O.Cl
| 0
|
646,768
|
Cc1cc(C)nc(N2CCC(C(=O)NCCc3ccc(F)cc3)CC2)n1
| 0
|
646,780
|
COc1cc(-c2nnc(-c3ccc(N4CCOCC4)cc3)o2)cc(OC)c1OC
| 1
|
646,897
|
CN(C)C=C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
| 1
|
646,955
|
COC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1
| 0
|
647,166
|
CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1
| 1
|
647,262
|
Cc1ccc(-c2cnc(NC(=O)CCC(=O)N3CCCCC3)n2C)cc1
| 0
|
647,430
|
Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)n1
| 0
|
647,727
|
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCOCC2)cc1
| 0
|
6,602,522
|
Cl.O=C(CN1CCN(c2ncccn2)CC1)NCCC1=CCCCC1
| 1
|
647,987
|
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
| 1
|
648,407
|
CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1
| 0
|
6,602,523
|
CCc1cc2c(NCc3ccco3)ncnc2s1.Cl
| 1
|
648,537
|
CCc1cc2c(NCCO)ncnc2s1
| 0
|
648,672
|
Nc1n[nH]c(-c2ccc(Br)cc2)c1Cl
| 1
|
648,708
|
Cc1nn(C)c(C)c1CNC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
| 0
|
648,768
|
CN(CCC#N)CC(=O)Nc1ccc(NC(=O)CN(C)CCC#N)cc1
| 0
|
648,771
|
CCCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccco1
| 1
|
648,947
|
COc1ccc(OC)c(NC(=O)C(CC(=O)O)NCc2ccco2)c1
| 0
|
649,015
|
O=C1CC(c2cccs2)c2cc3c(cc2N1)OCO3
| 1
|
2,859,713
|
Br.COC(=O)Cn1c(=N)n(CCN2CCCCC2)c2ccccc21
| 0
|
5,768,894
|
COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccc(C)o1
| 0
|
649,650
|
COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1
| 1
|
649,754
|
Nc1ncc(-c2ccccc2)n1CC1CCCO1
| 1
|
649,786
|
CCCCn1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
| 0
|
649,878
|
O=C(O)CCn1nnc(-c2cccs2)n1
| 0
|
650,002
|
Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2CCCc1ccccc1
| 0
|
650,023
|
O=C(NC1CCCC1)c1cccnc1N1CCCCCC1
| 1
|
135,439,099
|
O=C(Cc1cccs1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1
| 1
|
6,602,529
|
COc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2)c1.Cl
| 1
|
650,250
|
Cc1ccc(-c2csc(N3CCC(NS(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1
| 1
|
650,341
|
COc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(C)cc3)CC2)cc1
| 1
|
650,486
|
Cn1c(CNC(=O)Nc2ccccc2)nnc1SCc1ccccc1
| 1
|
650,558
|
O=C(CSc1nnc(CNc2ccccc2)o1)N1CCCc2ccccc21
| 1
|
590,998
|
CCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1
| 0
|
650,985
|
COc1ccc(CCNc2c(C)c(C)nc3ncnn23)cc1
| 1
|
5,768,893
|
COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccco1
| 0
|
651,086
|
COc1ccc(-c2cc(C(F)F)nc(-n3nc(C)cc3C)n2)cc1
| 1
|
651,338
|
CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1
| 1
|
651,433
|
CC(C)c1ccc(-c2nnn(CCC(=O)O)n2)cc1
| 0
|
651,603
|
O=C(Nc1cnc2ccccc2c1)c1cccc(-n2cnnn2)c1
| 0
|
135,450,662
|
O=C1CN=C(c2cccs2)c2c(sc3c2CCCC3)N1
| 1
|
652,002
|
O=C(CSc1nnc(-c2cccnc2)o1)Oc1ccccc1
| 0
|
652,521
|
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc1
| 0
|
652,799
|
CCOc1ccc(-c2nnn(CC(=O)Nc3cc(OC)ccc3OC)n2)cc1OCC
| 1
|
652,954
|
N#CC1=C(N)OC2=C(C(=O)CCC2)C12CCC1(CC2)OCCO1
| 0
|
2,054,625
|
N#C/C(=C/N1CCOCC1)c1ccccc1
| 1
|
6,603,457
|
CCC(c1nnnn1CCOC)N1CCN(C(=O)c2ccco2)CC1.Cl
| 1
|
6,603,658
|
CC(C)(C)c1cc(C(=O)O)c(CN2CCCCC2)o1.Cl
| 0
|
653,646
|
O=S(=O)(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
| 1
|
653,778
|
COc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2cccnc21
| 0
|
653,799
|
CCc1nnc2sc(-c3ccc(NC(=O)c4ccco4)cc3)nn12
| 1
|
627,902
|
CN(C)c1ccc(N=Cc2nc(-c3ccccc3)oc2O)cc1
| 1
|
654,042
|
Cc1n[nH]c(=O)nc1NCc1ccccc1Cl
| 1
|
654,244
|
CC1CCN(C(=O)CSc2nc3cccnc3n2C)CC1
| 1
|
654,363
|
O=C(NC1CCCCC1)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccco1
| 1
|
654,435
|
O=C(CSc1nc2ccccc2o1)Nc1nc2ccccc2s1
| 1
|
654,623
|
COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1
| 1
|
655,183
|
COc1ccccc1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)Cc1nnnn1CC1CCCO1
| 1
|
655,265
|
COc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1
| 0
|
655,401
|
CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1
| 1
|
655,575
|
CC(C)CCn1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
| 1
|
586,663
|
O=C(NCCc1ccc(Cl)cc1)c1ncn[nH]1
| 0
|
5,769,094
|
COC(=O)c1cc(/C=C/c2ccccc2)on1
| 1
|
655,776
|
C=CCn1c(NCc2ccccc2)nc2ccccc21
| 1
|
655,785
|
CC(NC(=O)OCc1ccccc1)C(=O)NCC1CCCO1
| 0
|
655,857
|
c1ccc(Cn2nnc3c(N4CCc5ccccc5C4)ncnc32)cc1
| 1
|
655,926
|
COc1cccc(CC(C(=O)Nc2cc(C)ccc2C)c2nn[nH]n2)c1OC
| 1
|
656,017
|
CC(C)C(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2
| 0
|
656,232
|
O=c1cc[nH]c2cccc(Cc3ccccc3)c12
| 1
|
656,272
|
Cc1ccc(-c2[nH]n3c(=O)c4c(nc3c2C)CCCC4)cc1
| 1
|
656,290
|
Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1
| 1
|
54,686,761
|
C=CCn1c(=O)c(C(=O)NCCN(CC)CC)c(O)c2ccccc21.Cl
| 0
|
657,423
|
CN1CCC2(CC1)C1CN(C)CC=C1C(C#N)=C(N)C2(C#N)C#N.O.[OH-]
| 0
|
657,488
|
Cc1ccc(C(=O)CNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1
| 1
|
135,449,532
|
Cc1cc(=O)[nH]c(-n2nc(C)cc2C)n1
| 0
|
658,313
|
Cc1cc(C)n(S(=O)(=O)Cc2ccccc2)n1
| 1
|
658,411
|
COC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
| 1
|
658,879
|
CCC(NC(=O)Nc1cc(OC)c(OC)c(OC)c1)(C(F)(F)F)C(F)(F)F
| 1
|
2,838,016
|
CC1=CC=CN2CC(O)CN=C12.Cl
| 0
|
659,575
|
CCSc1nnc(NC(=O)C(C(F)(F)F)C(F)(F)F)s1
| 1
|
659,654
|
Fc1cc2nc(-c3ccncc3)[nH]c2cc1F
| 1
|
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