Drug_ID float64 | Drug string | Y int64 |
|---|---|---|
644,510 | O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1Cc1ccc(F)cc1)OCO3 | 1 |
1,960,010 | CCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2ccccc21 | 1 |
644,851 | Clc1ccccc1-c1nc(-c2ccccc2)n[nH]1 | 1 |
644,968 | COc1ccccc1CNC(=O)Cn1nnc(-c2ccncc2)n1 | 1 |
6,602,688 | Br.N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1 | 1 |
5,768,708 | COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC(=O)O)C2c2ccc(OC)cc2)cc1 | 0 |
645,818 | COc1cccc2c(=O)c(C(=O)NCc3cccs3)c[nH]c12 | 1 |
645,929 | CC(C)(C)NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1 | 0 |
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 |
646,293 | Cc1ccc2cc(C)c3nnc(SCC(=O)NCc4ccco4)n3c2c1 | 1 |
646,395 | CCSC1=C(C#N)C2(CCCCC2)C(C#N)=C(N)N1 | 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 |
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 |
6,398,903 | Cc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1 | 1 |
647,114 | Cn1c(SC2=CS(=O)(=O)c3ccccc32)nc2ccccc21 | 1 |
647,166 | CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1 | 1 |
647,205 | CC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2 | 0 |
647,302 | Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccccc1.O=C(O)C(=O)O | 1 |
647,498 | CC1(CCC#N)N=C(SCCC#N)N(c2ccccc2)C1=O | 0 |
647,727 | O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCOCC2)cc1 | 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 | 1 |
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 |
648,428 | CC(C)Cn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N1CCOCC1 | 1 |
648,537 | CCc1cc2c(NCCO)ncnc2s1 | 1 |
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 |
648,836 | Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)cc1 | 0 |
648,878 | CCN(CC)c1ccc2c(Cl)c(Br)c(=O)oc2c1 | 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 |
649,283 | COc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4OC)C3)n2)cc1OC | 0 |
649,786 | CCCCn1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C | 0 |
649,949 | O=C(CSc1nc2ccccc2o1)Nc1ccccc1N1CCCCCC1 | 1 |
6,398,918 | CCOC(=O)CC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 | 1 |
650,023 | O=C(NC1CCCC1)c1cccnc1N1CCCCCC1 | 1 |
135,439,099 | O=C(Cc1cccs1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1 | 1 |
650,100 | COc1ccccc1OCCn1cc(C(=O)c2ccco2)c2ccccc21 | 1 |
650,434 | COc1ccc(-c2csc(NC(=O)Cn3nc(C)cc3C)n2)cc1 | 1 |
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 |
590,998 | CCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1 | 0 |
651,025 | CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(OC)ccc3OC)C2C1 | 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 | 1 |
651,086 | COc1ccc(-c2cc(C(F)F)nc(-n3nc(C)cc3C)n2)cc1 | 1 |
651,587 | O=C(OCCCN1CCCCC1)c1ccc(O)cc1 | 0 |
651,589 | Cc1cc(NC(=O)CCC(=O)N2CCC3(CC2)OCCO3)no1 | 0 |
135,450,662 | O=C1CN=C(c2cccs2)c2c(sc3c2CCCC3)N1 | 1 |
651,959 | Clc1ccc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccncc3)CC2)cc1 | 1 |
652,325 | CCOC(=O)CSc1n[nH]c(-c2cccnc2)n1 | 1 |
652,549 | CC(C)C(C(=O)NCC1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 | 0 |
611,711 | CCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C | 1 |
26,880 | CC(=O)Nc1ccc(-c2ccccc2)s1 | 1 |
653,213 | O=C(O)c1cc(S(=O)(=O)NCC2CCCO2)ccc1Cl | 0 |
135,417,689 | Cc1cccc(NC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C2CCCC2)c1 | 1 |
6,603,457 | CCC(c1nnnn1CCOC)N1CCN(C(=O)c2ccco2)CC1.Cl | 0 |
653,646 | O=S(=O)(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 | 1 |
654,046 | COc1ccc(N2CC(C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1 | 1 |
654,068 | COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1 | 1 |
654,078 | CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1 | 0 |
6,398,932 | CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1 | 1 |
654,244 | CC1CCN(C(=O)CSc2nc3cccnc3n2C)CC1 | 1 |
654,257 | CCOc1ccc(N2CC(C(=O)NC(C)C)CC2=O)cc1 | 0 |
654,623 | COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1 | 0 |
655,127 | Cc1cc(C)n(-c2nc(NC(C)C)nc(NC(C)C)n2)n1 | 1 |
655,265 | COc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1 | 0 |
655,439 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccoc1 | 1 |
586,663 | O=C(NCCc1ccc(Cl)cc1)c1ncn[nH]1 | 1 |
655,776 | C=CCn1c(NCc2ccccc2)nc2ccccc21 | 1 |
655,785 | CC(NC(=O)OCc1ccccc1)C(=O)NCC1CCCO1 | 1 |
655,857 | c1ccc(Cn2nnc3c(N4CCc5ccccc5C4)ncnc32)cc1 | 1 |
655,866 | COc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1OC | 0 |
655,948 | Cc1cc(N2CCN(c3nc4ccccc4s3)CC2)n2ncnc2n1 | 1 |
656,017 | CC(C)C(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2 | 1 |
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 | 1 |
656,183 | CC(C)OC(=O)NCCOC(=O)Nc1cccc(Cl)c1 | 1 |
656,232 | O=c1cc[nH]c2cccc(Cc3ccccc3)c12 | 1 |
656,257 | Cc1ccccc1OCC1Cn2c(nc3c2c(=O)[nH]c(=O)n3C)O1 | 0 |
656,355 | CCc1nnc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)s1 | 0 |
6,603,060 | I.OCCNC1=NCCN1 | 0 |
5,940,036 | CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OCC)C1c1ccco1 | 0 |
658,313 | Cc1cc(C)n(S(=O)(=O)Cc2ccccc2)n1 | 0 |
658,411 | COC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1 | 1 |
6,602,578 | CCOCCN1CCC(OC(C)=O)C(C)C1.Cl | 0 |
658,614 | CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1 | 1 |
658,813 | CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O | 0 |
658,879 | CCC(NC(=O)Nc1cc(OC)c(OC)c(OC)c1)(C(F)(F)F)C(F)(F)F | 0 |
16,411,130 | Cc1nc(/N=C(\N)Nc2ccccc2)nc2ccccc12 | 1 |
659,321 | CCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1 | 0 |
659,516 | O=C1CC(c2ccc3c(c2)OCO3)CN1 | 1 |
659,575 | CCSc1nnc(NC(=O)C(C(F)(F)F)C(F)(F)F)s1 | 1 |
659,658 | Cc1c(C=NCCOCc2ccccc2)cnn1C | 1 |
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