Drug_ID float64 | Drug string | Y int64 |
|---|---|---|
644,675 | CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1 | 0 |
644,890 | COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCN(Cc2ccncc2)CC1 | 1 |
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 |
645,448 | CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)OC)C(=O)C(C)(C)O2 | 0 |
645,569 | CCc1cc2c(=O)[nH]cnc2s1 | 0 |
645,818 | COc1cccc2c(=O)c(C(=O)NCc3cccs3)c[nH]c12 | 1 |
645,911 | CCc1nnc(SCc2ccc(OC(C)C)cc2)n1N | 0 |
645,965 | Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N2c3ccccc3CC2C)CC1 | 1 |
646,164 | CCOC(=O)CSC1=C(C#N)C(C)C2=C(CCCC2=O)N1 | 0 |
646,293 | Cc1ccc2cc(C)c3nnc(SCC(=O)NCc4ccco4)n3c2c1 | 0 |
646,353 | CCOC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 | 0 |
646,472 | CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1 | 0 |
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 | 0 |
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 | 0 |
646,897 | CN(C)C=C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O | 0 |
646,955 | COC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1 | 0 |
6,398,903 | Cc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1 | 0 |
647,114 | Cn1c(SC2=CS(=O)(=O)c3ccccc32)nc2ccccc21 | 0 |
647,205 | CC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2 | 1 |
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 | 1 |
6,602,522 | Cl.O=C(CN1CCN(c2ncccn2)CC1)NCCC1=CCCCC1 | 1 |
647,937 | CC(=O)NC1(c2cccc(F)c2)CCN(CC(=O)NC2CCCCC2)CC1 | 0 |
647,996 | Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)CO)c1 | 0 |
648,175 | CCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)(C)C | 0 |
648,282 | COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC | 0 |
648,407 | CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1 | 0 |
648,481 | CSc1nc2nc3c(c(=O)n2[nH]1)CN(Cc1ccccc1)CC3 | 0 |
648,708 | Cc1nn(C)c(C)c1CNC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F | 0 |
648,836 | Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)cc1 | 0 |
648,878 | CCN(CC)c1ccc2c(Cl)c(Br)c(=O)oc2c1 | 0 |
648,947 | COc1ccc(OC)c(NC(=O)C(CC(=O)O)NCc2ccco2)c1 | 0 |
649,015 | O=C1CC(c2cccs2)c2cc3c(cc2N1)OCO3 | 1 |
649,453 | CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC | 0 |
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 |
650,100 | COc1ccccc1OCCn1cc(C(=O)c2ccco2)c2ccccc21 | 0 |
650,250 | Cc1ccc(-c2csc(N3CCC(NS(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1 | 0 |
650,341 | COc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(C)cc3)CC2)cc1 | 0 |
650,486 | Cn1c(CNC(=O)Nc2ccccc2)nnc1SCc1ccccc1 | 0 |
650,558 | O=C(CSc1nnc(CNc2ccccc2)o1)N1CCCc2ccccc21 | 0 |
650,691 | CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1 | 0 |
6,602,999 | CCOC(=O)C1Cc2c([nH]c3ccccc23)CN1.Cl | 1 |
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 |
651,076 | CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2Cc2ccccc2)c1 | 0 |
651,205 | CCc1c(C)nc2c(C#N)c(C)[nH]n2c1=O | 0 |
651,338 | CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1 | 0 |
651,587 | O=C(OCCCN1CCCCC1)c1ccc(O)cc1 | 1 |
651,589 | Cc1cc(NC(=O)CCC(=O)N2CCC3(CC2)OCCO3)no1 | 0 |
651,769 | O=C(CNC(=O)c1ccco1)OCc1c(F)cccc1Cl | 0 |
652,002 | O=C(CSc1nnc(-c2cccnc2)o1)Oc1ccccc1 | 0 |
652,521 | CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc1 | 1 |
652,549 | CC(C)C(C(=O)NCC1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 | 0 |
652,700 | COCCNC(=O)COC(=O)c1nsc(Cl)c1Cl | 0 |
652,799 | CCOc1ccc(-c2nnn(CC(=O)Nc3cc(OC)ccc3OC)n2)cc1OCC | 0 |
6,603,138 | Cl.O=C(CN1CCN(C2CCCCC2)CC1)NCCC1=CCCCC1 | 1 |
653,279 | O=C(O)C1C2C=CC3(CN(Cc4ccccn4)C(=O)C13)O2 | 0 |
653,412 | Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2cc1O | 1 |
6,603,457 | CCC(c1nnnn1CCOC)N1CCN(C(=O)c2ccco2)CC1.Cl | 0 |
653,646 | O=S(=O)(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 | 0 |
653,695 | O=C(CSc1n[nH]c(-c2ccccc2O)n1)N1CCCc2ccccc21 | 1 |
653,778 | COc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2cccnc21 | 0 |
653,799 | CCc1nnc2sc(-c3ccc(NC(=O)c4ccco4)cc3)nn12 | 0 |
653,914 | COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)Cc3cccs3)n2)cc1OC | 1 |
654,078 | CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1 | 0 |
654,182 | CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3)c2n1 | 0 |
6,398,932 | CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1 | 0 |
654,363 | O=C(NC1CCCCC1)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccco1 | 1 |
654,435 | O=C(CSc1nc2ccccc2o1)Nc1nc2ccccc2s1 | 0 |
5,373,216 | COc1n[nH]c2nncnc12 | 0 |
654,546 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 | 0 |
654,623 | COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1 | 0 |
654,635 | COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O | 0 |
654,761 | Cc1ccc(C)n1C(Cc1ccccc1)C(=O)O | 0 |
655,183 | COc1ccccc1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)Cc1nnnn1CC1CCCO1 | 0 |
655,265 | COc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1 | 0 |
5,768,421 | COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)C1c1ccncc1 | 0 |
655,401 | CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1 | 1 |
655,439 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccoc1 | 0 |
655,857 | c1ccc(Cn2nnc3c(N4CCc5ccccc5C4)ncnc32)cc1 | 0 |
655,866 | COc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1OC | 1 |
655,948 | Cc1cc(N2CCN(c3nc4ccccc4s3)CC2)n2ncnc2n1 | 0 |
656,017 | CC(C)C(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2 | 0 |
656,027 | COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccs2)cc1OC | 0 |
656,095 | COc1ccc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 | 0 |
656,157 | O=c1oc(-c2ccco2)nc2c1cnn2-c1ccccc1 | 0 |
656,183 | CC(C)OC(=O)NCCOC(=O)Nc1cccc(Cl)c1 | 0 |
656,257 | Cc1ccccc1OCC1Cn2c(nc3c2c(=O)[nH]c(=O)n3C)O1 | 0 |
656,272 | Cc1ccc(-c2[nH]n3c(=O)c4c(nc3c2C)CCCC4)cc1 | 1 |
656,290 | Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1 | 1 |
6,603,060 | I.OCCNC1=NCCN1 | 0 |
6,449,251 | COc1cc2c(cc1OC)/C(=C/C(=O)N1CCOCC1)NC(C)(C)C2.Cl | 1 |
135,449,532 | Cc1cc(=O)[nH]c(-n2nc(C)cc2C)n1 | 0 |
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