CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
3,238,360 | O=C(CN1CCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21 |
3,238,385 | Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C)cc(C)nn23)cc1 |
3,238,397 | Cn1/c(=N/C(=O)CSCC(=O)N2CCCC2)sc2ccccc21 |
3,238,402 | O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)NCC1CCCO1 |
3,238,409 | COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1 |
3,238,411 | CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1 |
3,238,415 | CN(C)c1ccc(C2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)cc1 |
3,238,436 | CC(C)N1C(=O)CCC1C(=O)NC1CCCC1 |
3,238,441 | O=c1[nH][nH]c(=O)c2cc(N3CCCC3)ccc12 |
3,238,489 | Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1 |
3,238,499 | CCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1 |
3,238,500 | COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC |
3,238,506 | CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1 |
3,238,509 | Cc1ccc2cc3cc(C(=O)N4CCC5(CC4)OCCO5)oc3nc2c1 |
3,238,525 | CCN(CC)CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C |
3,238,535 | COCCN1Cc2cccc(C(=O)Nc3ccc(C)c(C)c3)c2C1=O |
3,238,559 | COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCCCC2C)n1 |
3,238,591 | CCOC(=O)c1sc(Nc2nc3c(OC)cccc3s2)nc1C |
3,238,609 | CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2CO)CC1 |
3,238,612 | COc1cc2[nH]c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC |
3,238,615 | CCOc1ccc2c(c1)s/c(=N\C(=O)C1CC1)n2C |
3,238,623 | O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)NCC1CCCO1 |
3,238,630 | Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C |
3,238,652 | Cc1ccc(-c2nc3ncccn3c2NC(=O)C2CC2)cc1 |
3,238,670 | Cc1ccccc1CSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2 |
3,238,672 | CCOC(=O)c1sc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CC)c3n2)nc1C |
3,238,678 | CCN(CC)c1ccc(/C=N/C(C#N)=C(\N)C#N)cc1 |
3,238,681 | Cc1cc(C)n2nc3nc(N4CCCC4)nc(-c4ccccc4)c3c2n1 |
3,238,691 | Cc1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)o1 |
3,238,694 | COc1ccc2cc3cc(C(=O)NCCN4CCN(c5ccccc5F)CC4)oc3nc2c1 |
3,238,734 | COC(=O)C1=C(NC(=O)c2ccc(C)cc2)CCS1 |
3,238,745 | Cc1ccc2cc3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3nc2c1 |
3,238,760 | FC(F)(F)c1cc(-c2ccco2)nc(-n2nnc3ccccc32)n1 |
3,238,788 | CCOc1cc2[nH]c(=O)n(CCC(=O)NCCc3ccccc3)c(=O)c2cc1OCC |
3,238,797 | COCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1 |
3,238,809 | COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1Cl |
3,238,820 | COc1cccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)c1 |
3,238,855 | CCCCn1c(SCC(=O)NCC2CCCO2)nc2ccc(N3CCOCC3)cc2c1=O |
3,238,863 | O=C(CC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NCc1ccco1 |
3,238,893 | O=C(c1ccco1)N1CCN(C(=O)c2cccn3c(=O)c4c5c(sc4nc23)CCCC5)CC1 |
3,238,895 | Cc1csc2ncc(C(=O)NCc3ccco3)c(=O)n12 |
3,238,907 | CCc1c(C)sc(NC(=O)c2cc(-c3cc(OC)ccc3OC)on2)c1C#N |
3,238,919 | CSCCC(NC(=O)C1CCC(C)CC1)C(=O)NCCN1CCOCC1 |
3,238,926 | NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccc(F)cc3)C(=O)N12 |
3,238,933 | O=C(Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12)c1ccc2c(c1)OCO2 |
3,238,957 | O=C(CC1CCS(=O)(=O)C1)Nc1ccc[nH]c1=O |
3,238,981 | COc1ccc(CCNC(=O)CC2Nc3ccccc3NC2=O)cc1OC |
3,239,008 | COc1cccc2cc(-c3nc(-c4cccs4)cs3)c(=O)oc12 |
3,239,010 | O=C(O)c1ccccc1NCc1ccncc1 |
3,239,011 | COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1 |
3,239,019 | CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)CC1 |
3,239,029 | CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2 |
3,239,035 | COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2=O)cc1 |
3,239,064 | COC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(SCC(=O)N3CCCC3)nc2c1 |
3,239,065 | Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)n(-c2ccccc2)n1 |
3,239,087 | CCN1CCN(C(=O)CCCCCn2c(=O)[nH]c3cc(C(=O)OC)ccc3c2=O)CC1 |
3,239,089 | Cc1ccc2cc3cc(C(=O)NCCN4CCOCC4)oc3nc2c1 |
3,239,120 | Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccccc4)CC3)cn(C3CCCC3)c(=O)c21 |
3,239,125 | CCOC(=O)CC(=O)CSc1nc2c(c(C)c1C#N)CCC2 |
3,239,145 | COc1ccc(C2C3=C(CCCC3=O)Nc3nc4ccccc4n32)c(OC)c1OC |
3,239,161 | C=CCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21 |
3,239,167 | CCOC(=O)N1CCC(NC(=O)CCc2cn(C)c3ccccc23)CC1 |
3,239,181 | CCOc1ccc(C(=O)Nc2cccc(-c3nc4cccnc4o3)c2)cc1Cl |
3,239,215 | CCCn1c(=S)[nH]c2cc(C(=O)N3CCCC(C(=O)OCC)C3)ccc2c1=O |
3,239,222 | CC1CCN(CCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)CC1 |
3,239,234 | COCCn1cc(C(=O)N2CCCC(C)C2)c2c3ccccc3n(C)c2c1=O |
3,239,252 | Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1 |
3,239,255 | COc1ccc(-c2nn(C)c3sc(C(=O)NCc4ccco4)cc23)cc1OC |
3,239,269 | COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(C)on2)n1 |
3,239,275 | CCN1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)CC1 |
3,239,298 | COc1ccc(-c2nc(N3CCCC3)nc3nn4c(C)cc(C)nc4c23)cc1 |
3,239,325 | COc1ccccc1CNC(=O)CNC(=O)Cn1cnc2ccccc2c1=O |
3,239,326 | COc1cccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)c1 |
3,239,334 | CC1CCCN(CCCNC(=O)c2coc3nc4ccccc4nc23)C1 |
3,239,341 | CCOC(=O)N1CCC(NC(=O)c2cc3cc4cc(OC)ccc4nc3o2)CC1 |
3,239,354 | CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN(CC)CC)ccc2c1=O |
3,239,386 | Cc1c2c(n3c(nc4ccccc43)c1C#N)N(Cc1ccccn1)CC2 |
3,239,389 | CCCCn1c(SCC(=O)NCc2ccccc2)nc2ccc(N3CCOCC3)cc2c1=O |
3,239,397 | Cc1cc(N2CCC(C)CC2)nc2ccc(N3C(=O)CCC3=O)cc12 |
3,239,415 | Cc1cccn2c(=O)c3cc(C(=O)N(C)C)n(C)c3nc12 |
3,239,423 | CCOc1ccc(-n2nc(C(=O)N3CCOCC3)c3ccccc3c2=O)cc1 |
3,239,428 | COc1ccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)cc1OC |
3,239,451 | O=C1c2ccccc2NC2CCCCCN12 |
3,239,456 | Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCC(C)CC3)cc12 |
3,239,461 | Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccn4)n(C)c3nc12 |
3,239,469 | O=C(O)CCCNc1cc(N2CCC3(CC2)OCCO3)c2noc3c2c1C(=O)c1ccccc1-3 |
3,239,486 | COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4)CC3)ccc2c1=O |
3,239,490 | COc1ccc(-c2nc(N3CCOCC3)nc3nn4c(C)c(CCC(=O)O)c(C)nc4c23)cc1 |
3,239,492 | Fc1ccccc1N1CCN(c2nc3ccccc3n3nnnc23)CC1 |
3,239,494 | COc1ccc(CCNC(=O)CCN2C(=O)COc3ccccc32)cc1OC |
3,239,514 | COC(=O)c1ccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 |
3,239,542 | COCCn1c(=O)[nH]c2cc(C(=O)NCc3cccnc3)ccc2c1=O |
3,239,560 | N#CCSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1 |
3,239,566 | CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(C)c2)=C(C#N)C1c1ccco1 |
3,239,574 | COc1ccc(C)cc1NC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1 |
3,239,575 | CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1=O |
3,239,576 | c1ccc2c(c1)nc(Nc1ccc3c(c1)OCO3)c1nnnn12 |
3,239,594 | CCOC(=O)N1CCC(NC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)CC1 |
3,239,597 | Cn1c2ccccc2c2c(C(=O)N3CCC4(CC3)OCCO4)cn(C3CCCC3)c(=O)c21 |
3,239,606 | CCN1CCN(c2ncc(C(=O)Nc3ccccc3C(=O)OC)c3ccccc23)CC1 |
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