CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
660,399 | Cc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1 |
660,402 | COc1cc(=O)n(C)c2cc(N(C)C)ccc12 |
660,411 | CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)C1 |
660,419 | CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccsc3)[C@H]2C1 |
660,429 | CC1CCc2c(sc3nc(SCC(=O)NCc4ccco4)nc(N)c23)C1 |
660,436 | COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C1CC1 |
660,442 | CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1 |
660,443 | N#Cc1c(N)nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1 |
660,447 | COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2 |
660,453 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCc2ccccc2C1 |
660,457 | CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 |
660,461 | CC(C)NC(=O)N(O)C1N(Cc2ccc3c(c2)OCO3)C(=S)SC1(C)C |
660,490 | CN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1 |
660,491 | CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 |
660,495 | CCCCOC(=O)c1cc(=O)[nH]c2ccccc12 |
660,498 | COCCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12 |
660,503 | CCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)cc1OC |
660,507 | C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 |
660,508 | N#Cc1nc(-c2ccccc2)oc1N1CCCCC1 |
660,511 | O=C(COc1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1 |
660,514 | COc1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1O |
660,535 | C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 |
660,538 | COCCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 |
660,541 | CCOC(=O)c1nc(N)c(C(=O)OCC)[nH]1 |
660,549 | CCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1 |
660,552 | COCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21 |
660,556 | Cc1nn2cnc3sc4c(c3c2nc1=O)CCCC4 |
660,562 | CCC(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1 |
660,569 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCC(C)CC1 |
660,578 | CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)C1 |
660,579 | O=c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2n1O |
660,585 | CCCCCOC(=O)c1cc(=O)[nH]c2ccccc12 |
660,587 | O=C(CN1CCc2[nH]c3ccccc3c2C1)N1CCCCC1 |
660,588 | COC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12 |
660,617 | CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(C)CC2)cc1 |
660,626 | C=CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1ccc(OCC)cc1 |
660,629 | CC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 |
660,635 | Cc1nc2sc(C#N)c(N)c2c2c1CCCC2 |
660,641 | COC(=O)CSc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 |
660,643 | COc1ccc(NC(=O)c2c(C)cc(=O)oc2C)c(OC)c1 |
660,646 | Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)s1 |
660,655 | CCOc1ccc2c(c1)n([O-])c1c([n+]2=O)CCCC1 |
660,656 | CSc1nc2oc3c(c2c2nncn12)CC(C)(C)SC3 |
660,658 | CCCCOc1nc2ccccc2nc1C(C#N)C(=O)NC1CCCCC1 |
660,662 | N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1 |
660,669 | N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccoc2)[C@H]2CN(Cc3ccccc3)CC=C12 |
660,685 | COCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21 |
660,693 | CCCc1[nH]nc2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2 |
660,695 | COc1ccc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc12 |
660,697 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)N1CCOCC1 |
660,699 | N#Cc1c(N)nc(SCC(=O)NCCc2ccccc2)c(C#N)c1-c1cccs1 |
660,702 | Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CC(C)OC(C)C1)CC3 |
660,704 | Nc1c(C(=O)NC2CC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 |
660,711 | CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1 |
660,719 | Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)o1 |
660,720 | CC(C)COc1nc2ccccc2nc1C(C#N)C(=O)NC1CCCCC1 |
660,747 | CC(NC(=O)c1ccc(=O)oc1)c1ccccc1 |
660,761 | Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)c1 |
660,774 | Cc1nc2cncc(Br)c2n1C |
660,776 | Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCOCC1 |
660,785 | CC(C)OC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12 |
660,796 | Cc1ccnc(N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1 |
660,801 | COC(=O)COc1nc(C)c2c(c1C#N)CC(C)(C)OC2 |
660,805 | CN1CCc2c(sc3c2C(=O)NC(c2cn(Cc4ccccc4)c4ccccc24)N3)C1 |
660,809 | CC(C)(C)c1cc(-c2ccco2)c(C#N)c(SCC#N)n1 |
660,819 | C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC |
660,838 | CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C)c1=N |
660,839 | CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)C1 |
660,841 | COCC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 |
660,843 | COCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 |
660,845 | Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1Cc1ccc(F)cc1 |
660,880 | COc1cc([C@@H]2[C@H]3CNCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C |
660,884 | C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OC(C)C |
660,886 | O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1C(=O)N1CCOCC1 |
660,894 | COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)c(C)nc32)cc1 |
660,901 | O=C(O)c1ccc(COCC(F)(F)C(F)F)o1 |
660,904 | Cc1cccc(-n2cnc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)c1 |
660,910 | Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1 |
660,913 | CCCCCC(=O)N(CN1C(=O)CCC1=O)c1ccccc1 |
660,927 | COc1ccccc1-n1c(-c2cccnc2)n[nH]c1=S |
660,941 | CN1CCc2nc(SCC(=O)Nc3ccc(Cl)cc3)c(C#N)cc2C1 |
660,945 | CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1F |
660,966 | CCSC1=C(C#N)C(c2cccs2)C(C(=O)OC)=C(C)N1 |
660,972 | O=C(O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1 |
660,989 | CN(C)CCNC(=O)c1coc(=O)c(Br)c1 |
660,993 | N#Cc1nc(-c2cccs2)oc1NCc1ccccc1Cl |
660,998 | COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 |
661,002 | Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1 |
661,005 | CCN(CC)CC(=O)Nc1ccc(-c2nc3cc(NC(=O)CN(CC)CC)ccc3o2)cc1 |
661,008 | CC1CCN(c2oc(-c3ccccc3Cl)nc2C#N)CC1 |
661,009 | COc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1 |
661,014 | CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccc(C)cc2)c1=N |
661,017 | C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C)CC1 |
661,022 | Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1 |
661,025 | CC(C)c1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N |
661,027 | Cc1c(CCC#N)c(N2CCN(C3CCCCC3)CC2)n2c(nc3ccccc32)c1C#N |
661,037 | CNc1oc(-c2ccc(Cl)cc2)nc1C#N |
661,039 | N#CC1=C(N)C(C#N)(C#N)[C@H](c2c(F)cccc2F)[C@H]2CC3(CC=C12)OCCO3 |
661,044 | COC(=O)c1c(N)n(-c2ccc(NC(C)=O)cc2)c2nc3ccccc3nc12 |
661,049 | CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3cccc(C)c3nc21 |
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