CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
2,998,815 | CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2C1CCCC1 |
2,998,819 | CCOC(=O)c1cc(-c2cccnc2)nn1-c1ccccn1 |
2,998,825 | COCCn1c(-c2ccc(-c3ccccc3Cl)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C |
2,998,831 | Cc1ccnc(NC(=O)COC(=O)C2COc3ccccc3O2)n1 |
2,998,838 | CC(C)NC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N |
2,998,839 | N#Cc1c(N)nc(SC2CCCCC2=O)c(C#N)c1-c1ccco1 |
2,998,855 | CCCCn1c(SCN2C(=O)c3ccccc3C2=O)nc2cc(S(N)(=O)=O)ccc21 |
2,998,857 | CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1ccccc1 |
2,998,870 | Cc1cc(=O)oc2cc(OCC(O)CN3CCc4ccccc4C3)ccc12 |
2,998,877 | CC(OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl |
2,998,884 | Nc1ccc(O)cc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 |
2,998,894 | O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 |
2,998,897 | COc1cc(C2N=C(c3ccccc3)NO2)cc(Br)c1O |
2,998,914 | CCCN(CCC)c1nc(C)cc(C(C#N)c2nc3ccccc3o2)n1 |
2,998,918 | CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)noc1C)n2CCC |
2,998,924 | CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N1CCCCC1 |
2,998,930 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OC1CCCCC1=O |
2,998,952 | C=CCOc1ccc(CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 |
2,998,976 | COc1ccccc1C(=O)NC(CCSC)C(=O)NCC(c1ccco1)N(C)C |
2,998,988 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc21 |
2,998,990 | Cc1ccc(C(CC(=O)c2ccco2)SCCO)cc1 |
2,999,012 | Cc1ccc(/N=C/c2nc(-c3ccco3)oc2O)cc1 |
2,999,019 | N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1 |
2,999,035 | CC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3nc(C)cc3C)cc1)OCO2 |
2,999,044 | COCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 |
2,999,056 | CCc1nc2ccccc2n1Cc1cc(=O)n2cc(C)ccc2n1 |
2,999,086 | COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cn1 |
2,999,128 | O=C1c2ccccc2NC(c2ccc3c(c2)OCCO3)N1c1ccc2c(c1)OCCO2 |
2,999,132 | CC(C)(C)c1cc(=O)n2c(C#N)c(C#N)nc2[nH]1 |
2,999,145 | COC(=O)c1ccc(C2C3=C(Nc4nnnn42)c2ccccc2OC3)cc1 |
2,999,151 | CCC1Cc2c(nc3c4c(nc(N5CCOCC5)c(C#N)c24)NC(C)=N3)O1 |
2,999,154 | Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O |
2,999,160 | N#CCSc1ncnc2sc3c(c12)CCC3 |
2,999,161 | COc1ccc(N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)cc1 |
2,999,163 | O=c1c2c(-c3ccco3)csc2nc(SCc2cn3cccnc3n2)n1-c1ccccc1 |
2,999,167 | COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC |
2,999,175 | Fc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1 |
2,999,178 | Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OC3CCOC3=O)cc12 |
2,999,179 | Cc1cc2nnc(SC3CCOC3=O)n2c2ccccc12 |
2,999,184 | O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC(=O)NCc1ccccc1 |
2,999,185 | CC(C)CN(C(=O)COC(=O)c1cc2ccccc2oc1=O)C1CCS(=O)(=O)C1 |
2,999,197 | Cc1cc(C)n2cc(CSc3nnnn3C)nc2n1 |
2,999,203 | Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCCn3ccnc3)cc12 |
2,999,206 | COc1cc2c(C#N)c(N3CCc4ccccc4C3)nc(N)c2c(N)n1 |
2,999,226 | CCCCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2cc(S(N)(=O)=O)ccc21 |
2,999,237 | CCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2CCC |
2,999,241 | N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(CC2CCCO2)c1=O |
2,999,250 | Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1 |
2,999,259 | Cc1nn(-c2ccccn2)c2c1C(c1ccsc1)C1=C(CCCC1=O)N2 |
2,999,309 | CN(C)c1cccc(C(=O)n2cc(C(=O)c3cc(F)ccc3O)cn2)c1 |
2,999,311 | CCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC |
2,999,323 | CCN(CC)S(=O)(=O)c1ccc(C(=O)C(C#N)c2ccccn2)cc1 |
2,999,325 | Cc1ccc(Oc2ccc(OCC(=O)NC(C)C(=O)O)cc2)cc1 |
2,999,336 | CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(c1ccccc1)O3 |
2,999,350 | O=C(C1COc2ccccc2O1)N1CCc2ccccc21 |
2,999,362 | O=C(CSc1n[nH]c(-c2ccncc2)n1)NC1CCS(=O)(=O)C1 |
2,999,370 | COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1 |
2,999,384 | Cc1ccsc1C1NC(=O)c2ccccc2N1 |
2,999,406 | COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1 |
2,999,423 | COc1cc(C(=O)OCC(=O)NC2CCCC2)cc(NC(=O)c2ccco2)c1OC |
2,999,424 | COC(=O)c1ccc(COc2ccc(C3C4=C(CCCC4=O)Nc4onc(C)c43)cc2)cc1 |
2,999,428 | CN(C)CCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2 |
2,999,448 | O=C1CCC(C(=O)Nc2ccc(OC(F)F)cc2)N1 |
2,999,453 | CC(=O)c1sc(-c2c(C)nc3sccn23)nc1C1CCCC1 |
2,999,454 | CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)cc2N)C1 |
2,999,457 | CN(CC(O)COCc1cccs1)C1CCCCC1 |
2,999,462 | CCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C |
2,999,493 | c1ccc(Cn2c(SCc3cn4cccnc4n3)nnc2-c2ccco2)cc1 |
2,999,501 | CC1CCCCN1CC(=O)NCc1ccc2c(c1)OCO2 |
2,999,502 | Cc1ccc(NC(=O)COC(=O)C2CC2C)c(S(=O)(=O)N2CCCCC2)c1 |
2,999,504 | COc1ccc2c(CC(=O)Nc3nnc(C4CC4)s3)coc2c1 |
2,999,507 | Cn1c(C(C#N)C2=C(Cl)C(=O)N(c3ccccc3)C2=O)nc2ccccc21 |
2,999,527 | O=S1(=O)NC2CCCCCN2c2ccc(F)cc21 |
2,999,554 | COc1ccc(OC)c(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c1 |
2,999,558 | CCOC(=O)C(C(=O)OCC)C1N=C(N)N=C2Oc3ccccc3N21 |
2,999,559 | O=c1c2ccccc2c(/C=N/c2ccc(Cl)cn2)c(O)n1-c1cc(Cl)ccc1N1CCOCC1 |
2,999,561 | CCc1nnc(SCc2cn3c(C)cc(C)nc3n2)n1N |
2,999,581 | COc1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1 |
2,999,584 | O=C(NCC1CCCO1)c1cc(-c2ccco2)nc2ccccc12 |
2,999,597 | COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2 |
2,999,615 | O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCC1CCCO1 |
2,999,621 | Cc1cc(-c2ccccc2)nc2[n+]1CCN2C |
2,999,639 | Cc1nn(-c2ccccn2)c2nc(-c3cccs3)cc(C(=O)N3CCOCC3)c12 |
2,999,640 | CCCCn1c(=O)n(C)c(=O)c2c(C(F)(F)F)cc(-c3ccncc3)nc21 |
2,999,646 | CC1=C(C(=O)OCc2ccccc2)C(c2ccccn2)c2c(n(C)c(=O)n(C)c2=O)N1 |
2,999,649 | CC/N=C1\Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC |
2,999,671 | CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21 |
2,999,689 | COc1cc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O |
2,999,719 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCc1c(C)no[n+]1[O-] |
2,999,723 | c1ccc2c(c1)NC1(CCCC1)n1c-2nc2ccccc21 |
2,999,742 | COc1ccc(C)cc1NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 |
2,999,766 | COc1ccc(CCNC(=O)CC2Nc3ccccc3NC2=O)cc1 |
2,999,771 | COC(=O)C1CCN(Cc2cc(=O)oc3cc(OC)ccc23)CC1 |
2,999,789 | Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cc(C)on2)cc1 |
2,999,796 | Cc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)NC(=O)C32)cc1 |
2,999,799 | CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC)C1 |
2,999,819 | Cc1cc(=O)oc2cc(OCC(=O)N3c4ccccc4CC3C)ccc12 |
2,999,847 | CN(C)CCCNc1oc(-c2ccc(Cl)cc2)nc1C#N |
2,999,859 | COc1ccc(-n2cnnc2SC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 |
2,999,862 | Cc1cc(-c2ccco2)c(C#N)c2nc3ccccc3n12 |
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