CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
661,682 | COCCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21 |
661,690 | CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCCCC1C)OCO3 |
661,694 | CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CC(C)CC(C)C1)OCO3 |
661,698 | COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccc(C(=O)O)cc2)c1 |
661,701 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1 |
661,708 | Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1 |
661,712 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)c1 |
661,713 | COc1ccc(C2C(C#N)=C(SC)NC3=C2C(=O)CC(C)(C)C3)cc1 |
661,714 | CC(C)(C)OC(=O)c1c(N)n(CCCN2CCCC2=O)c2nc3ccccc3nc12 |
661,730 | COc1ccc(-c2cc(-c3ccccc3)n3ncnc3n2)cc1 |
661,731 | COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)cnc21 |
661,735 | COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccccc3Cl)cnc21 |
661,744 | COc1ccc2nc(SCC(=O)O)nc(C)c2c1 |
661,748 | COC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 |
661,750 | CC(C)(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 |
661,751 | C/C(=N\c1ccc(O)cc1)c1sc2ccccc2c1O |
661,754 | COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c(=O)n(CC4CCCO4)cnc32)c1 |
661,760 | CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2ccccc2nc1N1CCCCC1 |
661,761 | CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCc2ccccc2C1)OCO3 |
661,764 | CC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1 |
661,771 | COc1ccc2c(c1)c(=O)cc(C)n2CC(=O)NCc1ccco1 |
661,773 | Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(C)c2=N)cc1 |
661,774 | CCCCCn1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)cnc21 |
661,781 | COc1cccc(C2=CC(c3ccccc3)n3ncnc3N2)c1 |
661,782 | CCOC(=O)COn1c(=O)c(-c2ccco2)[n+]([O-])c2ccccc21 |
661,783 | COCCCn1c2nc3ccccc3nc2c2c(=O)n(CC3CCCO3)cnc21 |
661,788 | COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1 |
661,799 | CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1 |
661,810 | CC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N |
661,814 | COc1ccccc1Cn1c(-c2ccco2)nc2nc3ccccc3nc21 |
661,818 | CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C(C)N1CCN(Cc2ccccc2)CC1 |
661,823 | O=C(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccco1 |
661,829 | Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1N |
661,838 | Cc1nc2c(c(=O)n1CC1CCCO1)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 |
661,849 | Cc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1 |
661,852 | Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1CC1CCCO1 |
661,854 | CCCCn1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)cnc21 |
661,856 | Cc1nc2c(c(=O)n1CC1CCCO1)c1nc3ccccc3nc1n2CC(C)C |
661,867 | Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1 |
661,870 | Clc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1 |
661,874 | Cc1nc2c(c(=O)n1Cc1ccccc1Cl)c1nc3ccccc3nc1n2Cc1ccco1 |
661,875 | Cc1cc2c(c(=O)n1Cc1cccnc1)C(Cc1ccccc1)C(C#N)=C(N)O2 |
661,882 | C=CCn1c(N)c(C(=O)OC(C)(C)C)c2nc3ccccc3nc21 |
661,884 | COc1cc2[nH]c3c(=O)n(CCN(C(C)C)C(C)C)cnc3c2cc1OC |
661,893 | COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1ccccc1OC |
661,894 | Nc1nonc1C(=O)NCC/N=C/c1cc(Cc2ccccc2)cc(Br)c1O |
661,897 | CCc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1 |
661,898 | CC(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2 |
661,900 | O=C(c1coc(=O)c(Br)c1)N1CCOCC1 |
661,903 | CCCc1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N |
661,906 | CN1c2ccccc2-c2nc3ccccc3n2C1c1ccncc1 |
661,910 | CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccncc1 |
661,911 | Cc1ccc(N(CN2C(=O)C3CC=CCC3C2=O)C(=O)c2ccco2)cc1Cl |
661,918 | CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccccc1F |
661,919 | CN1c2ccccc2-c2nc3ccccc3n2C1c1ccco1 |
661,924 | C=CCn1c(N)c(C(=O)OCC(C)C)c2nc3ccccc3nc21 |
661,941 | CC1=CC(c2ccccc2)n2nc(N3C(=O)C4CC=CCC4C3=O)nc2N1 |
661,942 | c1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1 |
661,947 | c1ccc2c(N3CCCCC3)nc(N3CCCCC3)nc2c1 |
661,950 | CC1(C)Cc2c(sc3ncn4nc(CCC(=O)O)c(=O)nc4c23)CO1 |
661,953 | COc1cc2[nH]c3c(=O)n(CCN4CCCCC4)cnc3c2cc1OC |
661,955 | CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1cc(OC)c(OC)cc1OC)C(C#N)=C(N)O2 |
661,960 | COc1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1OC |
661,962 | Fc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccncc2)cc1 |
661,970 | COc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(C)=O)nn32)cc1 |
661,972 | Cc1c(NC(=O)c2coc(=O)c(Br)c2)c(=O)n(-c2ccccc2)n1C |
661,973 | Cc1nc2c(c(=O)n1CC1CCCO1)c1nc3ccccc3nc1n2CCC(C)C |
661,974 | c1ccc(Cn2c(-c3cccs3)nc3nc4ccccc4nc32)cc1 |
661,991 | COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CCc4ccccc4)c(=O)c32)cc2c1OCO2 |
662,002 | c1csc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1 |
662,003 | O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCCO4)c2ncn1CC1CCCO1 |
662,006 | COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)c(C)nc21 |
662,008 | Fc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1 |
662,009 | c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)nc1 |
662,010 | CCCCCn1c2nc3ccccc3nc2c2c(=O)n(CC3CCCO3)c(C)nc21 |
662,011 | CCN1CCCC1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O |
662,013 | Cc1nc2c(=O)n(C)c(=O)[nH]c2n1Cc1ccccc1 |
662,016 | CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(C)CC1 |
662,017 | COCCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12 |
662,021 | CCCc1cc(NCCCCO)n2c(nc3ccccc32)c1C#N |
662,022 | CC(C)CCOC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12 |
662,029 | COc1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1 |
662,038 | O=C(NCc1ccccn1)c1coc(=O)c(Br)c1 |
662,039 | CCC(C)NC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 |
662,049 | Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)o1 |
662,052 | Cc1cc(=O)oc(C)c1C(=O)Nc1cccc2nonc12 |
662,053 | Cc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1 |
662,056 | c1ccc(Cn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1 |
662,061 | CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCC2 |
662,067 | c1ccc2c(c1)NC(c1ccncc1)n1c-2nc2ccccc21 |
662,071 | COc1ccc(C2NC3=C(CCC3)C3(C#N)C(OC)(OC)N=C(N)C23C#N)cc1 |
662,084 | COc1cccc(C2=CC(c3ccc(C)cc3)n3ncnc3N2)c1 |
662,090 | Cc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1 |
662,092 | COc1ccc(-c2oc3ncn4nc(COc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1 |
662,095 | COc1ccc(C2C=C(c3ccc(C)cc3)Nc3ncnn32)cc1 |
662,100 | CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCC3 |
662,118 | CCc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12 |
662,120 | CCOc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C |
662,152 | COc1ccc(CCn2c(=N)c(C#N)cc3c(=O)n4ccccc4nc32)cc1 |
662,165 | CC1Cn2c(nc3sc4c(c3c2=O)CCC4)N1CCO |
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