CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
3,233,681 | COc1ccc(-n2c(=O)c(C)nc3cnc(N(C)C)nc32)cc1 |
3,233,685 | CN1CCN(c2ncc3ncc(=O)n(C[C@H]4CCCO4)c3n2)CC1 |
3,233,687 | COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(N(C)C)nc32)c1 |
3,233,691 | CN(C)c1ccc(-c2cc(-n3ccnc3)ncn2)cc1 |
3,233,692 | COc1ccc(-c2nc3cnc(OC)nc3n(CCc3ccccc3)c2=O)cc1 |
3,233,700 | N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21 |
3,233,703 | O=c1c(-c2cccs2)nc2cncnc2n1Cc1ccc(F)cc1 |
3,233,707 | O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1 |
3,233,708 | CN(C)c1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C)c2n1 |
3,233,710 | N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc21 |
3,233,713 | CCNc1ncc2nc(C)c(=O)n(Cc3cccc(OC)c3)c2n1 |
3,233,716 | N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccccc3)nc21 |
3,233,726 | CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(Cc4cccs4)c3n2)CC1 |
3,233,733 | CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1 |
3,233,737 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3cccc(OC)c3)c2n1 |
3,233,741 | CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccc(OC)cc3)c2n1 |
3,233,743 | CCNc1ncc2nc(C)c(=O)n(C)c2n1 |
3,233,754 | COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(N(C)C)nc32)cc1 |
3,233,760 | CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1 |
3,233,763 | COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,233,770 | N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCOCC3)nc21 |
3,233,773 | CCNc1ncc2ncc(=O)n(C)c2n1 |
3,233,794 | COc1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,233,801 | COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(CCc3ccccc3)c2=O)cc1 |
3,233,803 | O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1 |
3,233,806 | COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3cccs3)c2n1 |
3,233,848 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C3CC3)c2n1 |
3,233,863 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1 |
3,233,866 | CN(C)c1ccc(-c2cncnc2-n2ccnc2)cc1 |
3,233,874 | COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)cc1 |
3,233,877 | CC(C)NC(=O)N1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1 |
3,233,882 | Cc1cnc(CNc2ncnc3ccc(-c4ccoc4)cc23)cn1 |
3,233,886 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1C1CC1 |
3,233,887 | COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)cc1 |
3,233,925 | N#CCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21 |
3,233,928 | CCNc1ncc2nc(C)c(=O)n(CCOC)c2n1 |
3,233,944 | CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCOC)c2n1 |
3,233,955 | Cc1nc2cnc(N3CCOCC3)nc2n(C[C@H]2CCCO2)c1=O |
3,233,961 | c1cn(-c2cc(-c3ccc4c(c3)OCO4)ncn2)cn1 |
3,233,978 | COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(C3CC3)c2=O)cc1 |
3,233,980 | N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21 |
3,233,987 | COc1ccc(C(=O)N2CCC3(CCCN(c4cccc(-c5ccccc5)c4)C3)CC2)cc1 |
3,233,988 | O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1C1CC1 |
3,233,991 | Cc1nc2cnc(N3CCNCC3)nc2n(CCC#N)c1=O |
3,234,005 | CN(C)c1ncc2nc(-c3cccs3)c(=O)n(C)c2n1 |
3,234,014 | COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,234,025 | O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1 |
3,234,042 | COc1ccc(-c2nc3cnc(OC)nc3n(-c3ccccc3)c2=O)cc1 |
3,234,044 | CN(C)c1ncc2ncc(=O)n(Cc3cccs3)c2n1 |
3,234,064 | CCNc1ncc2nc(C)c(=O)n(CCC#N)c2n1 |
3,234,070 | N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(OCc3ccccc3)nc21 |
3,234,095 | Cc1nc2cnc(N3CCNCC3)nc2n(Cc2ccc(F)cc2)c1=O |
3,234,096 | COCCNc1cc(-c2c(C)noc2C)ncn1 |
3,234,099 | COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1csnn1)CC2 |
3,234,105 | CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(CCc4ccccc4)c3n2)CC1 |
3,234,117 | COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(Cc4cccs4)c3n2)c1 |
3,234,119 | O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1 |
3,234,121 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1 |
3,234,126 | COCCn1c(=O)c(-c2cccs2)nc2cnc(Nc3ccccc3)nc21 |
3,234,129 | COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N(C)C)nc21 |
3,234,135 | COc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C[C@H]4CCCO4)c3n2)c1 |
3,234,136 | COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3ccccc3)nc21 |
3,234,145 | Cc1nc2cnc(N(C)C)nc2n(-c2ccccc2)c1=O |
3,234,159 | COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc5c(c4)OCO5)n3)c2c1 |
3,234,161 | CN1CCN(c2ncc3ncc(=O)n(CCc4ccccc4)c3n2)CC1 |
3,234,162 | CCNc1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,234,164 | CN(C)c1ncc2nc(-c3cccs3)c(=O)n(C3CC3)c2n1 |
3,234,165 | CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccc(OC)cc3)c2n1 |
3,234,169 | Cc1cnc(CNc2cc(-c3c(C)noc3C)ncn2)cn1 |
3,234,172 | CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1 |
3,234,179 | CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C)c2n1 |
3,234,190 | CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3cccs3)c2n1 |
3,234,196 | CN(C)Cc1ccccc1-c1nccc(NCc2cccs2)n1 |
3,234,203 | O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1 |
3,234,208 | CCNc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1 |
3,234,211 | COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(OCc3ccccc3)nc21 |
3,234,214 | CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccccc3)c2n1 |
3,234,216 | O=c1cnc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1 |
3,234,227 | CCNc1ncc2nc(-c3cccs3)c(=O)n(C)c2n1 |
3,234,235 | COc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1 |
3,234,247 | O=c1c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1 |
3,234,256 | CC(=O)NCCNc1nc(-c2ccccc2C)nc2ccccc12 |
3,234,268 | COc1ccc(CNc2nc(-c3ccccc3OC)nc3ccccc23)c(OC)c1 |
3,234,269 | COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(OC)nc21 |
3,234,270 | CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1 |
3,234,298 | CN(C)C(=O)c1ccc(-c2nc(N3CCOCC3)c3ccccc3n2)cc1 |
3,234,323 | c1cnc(N2CCC3(CCNCC3)CC2)nc1 |
3,234,328 | CCNc1ncc2nc(C)c(=O)n(Cc3cccs3)c2n1 |
3,234,339 | COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(N3CCOCC3)nc21 |
3,234,341 | O=c1c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1 |
3,234,342 | O=c1c(-c2cccs2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1 |
3,234,345 | Cc1cccc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1 |
3,234,359 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,234,365 | CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1 |
3,234,367 | COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc21 |
3,234,368 | c1ccc(CNc2ncnc3ccc(-c4ccoc4)cc23)cc1 |
3,234,391 | O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1 |
3,234,393 | COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(OC)nc21 |
3,234,395 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(-c3ccc(OC)cc3)c2n1 |
3,234,407 | O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1 |
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