CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
3,234,424 | COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(OC)nc32)c1 |
3,234,432 | O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1 |
3,234,457 | COc1ccc(-c2nc3cnc(N(C)C)nc3n(CCc3ccccc3)c2=O)cc1 |
3,234,458 | CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C3CC3)c2n1 |
3,234,463 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccccc3)c2n1 |
3,234,467 | O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1 |
3,234,470 | CCNc1ncc2ncc(=O)n(Cc3cccc(OC)c3)c2n1 |
3,234,472 | N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21 |
3,234,481 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3cccs3)c2n1 |
3,234,491 | CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C)c3n2)CC1 |
3,234,492 | CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(CCc3ccccc3)c2n1 |
3,234,495 | COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccccc3)nc21 |
3,234,497 | COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(C[C@H]3CCCO3)c2=O)cc1 |
3,234,506 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccc(OC)c3)c2n1 |
3,234,512 | COc1ccc(-c2nc3cnc(N(C)C)nc3n(Cc3ccc(F)cc3)c2=O)cc1 |
3,234,533 | COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N(C)C)nc21 |
3,234,542 | Cc1nc2cnc(N3CCN(C)CC3)nc2n(C[C@H]2CCCO2)c1=O |
3,234,543 | COc1cccc(Cn2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCOCC4)nc32)c1 |
3,234,551 | COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(C[C@H]4CCCO4)c3n2)c1 |
3,234,569 | Cc1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1 |
3,234,571 | CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccs3)c2n1 |
3,234,574 | CCNc1ncc2nc(-c3ccccc3)c(=O)n(Cc3cccs3)c2n1 |
3,234,584 | CC(C)NC(=O)N1CC[C@@]2(CCCN(C(=O)c3cccc(F)c3)C2)C1 |
3,234,587 | c1ccc2c(Nc3ccncc3)nc(-c3ccc4c(c3)OCO4)nc2c1 |
3,234,600 | COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3cccs3)c2=O)cc1 |
3,234,605 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1 |
3,234,617 | O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1C1CC1 |
3,234,624 | COc1ccccc1CN1CCCC2(CCN(C(=O)c3c(C)noc3C)CC2)C1 |
3,234,627 | CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(C)c3n2)CC1 |
3,234,638 | Cc1nc2cnc(N3CCNCC3)nc2n(CCc2ccccc2)c1=O |
3,234,645 | Cn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc21 |
3,234,653 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,234,659 | COc1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1 |
3,234,667 | CCNc1ncc2ncc(=O)n(Cc3cccs3)c2n1 |
3,234,669 | CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1 |
3,234,670 | Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc21 |
3,234,676 | COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21 |
3,234,684 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C)c2n1 |
3,234,686 | Cc1ccccc1-c1cncnc1NCc1cccs1 |
3,234,693 | O=c1cnc2cnc(N3CCNCC3)nc2n1C1CC1 |
3,234,698 | CN(C)c1ccc(-c2cc(NCc3cccnc3)ncn2)cc1 |
3,234,709 | N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc21 |
3,234,722 | N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc21 |
3,234,728 | Cc1nc2cnc(N3CCOCC3)nc2n(Cc2cccs2)c1=O |
3,234,733 | COc1ccc(-c2nc3cnc(OC)nc3n(Cc3cccc(OC)c3)c2=O)cc1 |
3,234,737 | CCNc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1 |
3,234,740 | COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1 |
3,234,749 | CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(-c4ccccc4)c3n2)CC1 |
3,234,750 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1 |
3,234,759 | O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1 |
3,234,766 | COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Nc3ccccc3)nc21 |
3,234,775 | Cc1nc2cnc(N3CCN(C)CC3)nc2n(-c2ccccc2)c1=O |
3,234,791 | CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(C4CC4)c3n2)CC1 |
3,234,800 | CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(Cc3cccs3)c2n1 |
3,234,843 | CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(-c4ccccc4)c3n2)CC1 |
3,234,851 | CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(C)c3n2)CC1 |
3,234,852 | CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1 |
3,234,856 | COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(OC)nc21 |
3,234,860 | COc1ccc(-n2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCOCC4)nc32)cc1 |
3,234,862 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(-c3ccc(OC)cc3)c2n1 |
3,234,866 | O=c1c(-c2cccs2)nc2cncnc2n1Cc1ccccc1 |
3,234,868 | CN(C)c1ccc(-c2cc(Nc3ccc(F)cc3)ncn2)cc1 |
3,234,872 | CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(C4CC4)c3n2)CC1 |
3,234,886 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(C)c2n1 |
3,234,895 | COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21 |
3,234,906 | CCNc1ncc2nc(-c3cccs3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,234,909 | c1nc(NC2CCNCC2)c2cc(-c3ccoc3)ccc2n1 |
3,234,911 | O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1 |
3,234,912 | CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(C[C@H]4CCCO4)c3n2)CC1 |
3,234,916 | CC(=O)NCCNc1cc(-c2ccccc2C)ncn1 |
3,234,924 | Cn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc21 |
3,234,930 | COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCOCC3)nc21 |
3,234,942 | COc1ccc(-c2nc3cnc(OC)nc3n(Cc3ccc(F)cc3)c2=O)cc1 |
3,234,957 | Cc1cccc(CNc2cc(-c3ccc(N(C)C)cc3)ncn2)c1 |
3,234,980 | CC(=O)NCCNc1ncnc2ccc(-c3ccoc3)cc12 |
3,234,985 | O=c1c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1 |
3,234,992 | COC(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC)cc3)CC2)CC1 |
3,234,998 | c1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1 |
3,235,003 | COc1ccccc1-c1cc(Nc2ccn[nH]2)ncn1 |
3,235,006 | CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1 |
3,235,027 | O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1 |
3,235,036 | COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc21 |
3,235,044 | CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1 |
3,235,056 | COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCN(C)CC3)nc21 |
3,235,057 | COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cncnc21 |
3,235,059 | CC(=O)NCCNc1ccnc(-c2ccccc2C(F)(F)F)n1 |
3,235,063 | COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(-c3ccccc3)c2=O)cc1 |
3,235,074 | COCCn1c(=O)c(CCc2ccccc2)nc2cncnc21 |
3,235,081 | CN(C)c1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1 |
3,235,083 | COc1ccc(-n2c(=O)c(-c3ccc(F)cc3)nc3cnc(N4CCOCC4)nc32)cc1 |
3,235,103 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1 |
3,235,105 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1 |
3,235,109 | O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1 |
3,235,111 | COc1ccc(-c2nc3cnc(OC)nc3n(CCC#N)c2=O)cc1 |
3,235,119 | O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1 |
3,235,121 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(CCc3ccccc3)c2n1 |
3,235,133 | CN1CCN(c2ncc3ncc(=O)n(-c4ccccc4)c3n2)CC1 |
3,235,140 | Cn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc21 |
3,235,142 | Cc1nc2cnc(N(C)C)nc2n(Cc2cccs2)c1=O |
3,235,153 | CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCOC)c2n1 |
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