CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
663,648 | O=C1CCCc2nc(N3CCc4ccccc43)ncc21 |
663,658 | CCCCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 |
663,677 | COc1ccccc1-c1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1 |
663,684 | O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2C2c3ccccc3C=CN21 |
663,685 | CCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12 |
663,689 | CC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=CN21 |
663,690 | CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1 |
663,698 | CC1CCN(c2ccccc2N)CC1 |
663,704 | CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1 |
663,708 | Cc1nnc2c3cnn(-c4ccc(Cl)cc4)c3ncn12 |
663,710 | COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1 |
663,717 | CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1 |
663,721 | CC1CCCN(c2oc(-c3cccc4ccccc34)nc2C#N)C1 |
663,725 | Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CC1CCCO1 |
663,729 | CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N |
663,731 | COCCCNc1oc(-c2ccccc2OC)nc1C#N |
663,734 | COc1nc(-c2ccccc2)ccc1-c1noc(-c2cccnc2)n1 |
663,735 | Cc1cc(NCC2CCCO2)n2c(nc3ccccc32)c1C#N |
663,737 | COc1cccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)c1 |
663,741 | C=CCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 |
663,747 | COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1 |
663,750 | Cc1ccc2nc3c(cc(C(N)=S)c(=N)n3CCCOC(C)C)c(=O)n2c1 |
663,751 | CCOc1ccc2[nH]c3c(N4CCN(c5ccccn5)CC4)ncnc3c2c1 |
663,752 | CCCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3ccccc3nc21 |
663,759 | CC(=O)NC1=NC(=O)/C(=C/N2CCOCC2)S1 |
663,762 | CCCCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21 |
663,768 | CCN(CC)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N |
663,773 | CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccs1 |
663,776 | CCCCCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 |
663,778 | Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1C1CCCC1 |
663,780 | Cc1ccc2nc3c(cc(C(=O)NCC4CCCO4)c(=N)n3CCCOC(C)C)c(=O)n2c1 |
663,786 | O=C(O)c1cccc(OCc2ccccc2Cl)c1 |
663,791 | COc1ccc(C2NC3=C(CCCC3)C(C#N)(C#N)C2(C#N)C#N)cc1 |
663,792 | CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21 |
663,797 | COc1cccc2[nH]c3c(N4CCC(C)CC4)ncnc3c12 |
663,802 | CCCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12 |
663,825 | CCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 |
663,828 | O=S(=O)(c1ccc(F)cc1)N1CN(Cc2ccco2)c2nc3ccccc3nc21 |
663,831 | COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2 |
663,833 | Cc1c(NC(=O)CC2CC(C)OC2=O)c(=O)n(-c2ccccc2)n1C |
663,834 | CCn1nc(NC(=O)c2ccncc2)c2cc3ccc(C)cc3nc21 |
663,835 | COc1cccc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c12 |
663,844 | O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23 |
663,856 | CC(C)OCCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12 |
663,869 | Cc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1 |
663,871 | CSCC[C@H](NC(=O)Nc1ccc(C)cc1)C(=O)O |
663,873 | COCCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 |
663,877 | Cc1nc(SCCO)c2oc3ccccc3c2n1 |
663,879 | Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(OC(C)C)cc2)o1 |
663,883 | CC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1ccccn1 |
663,890 | C=CCNc1oc(-c2cccc3ccccc23)nc1C#N |
663,893 | CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(-c2ccncc2)n1 |
663,895 | Cc1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs1 |
663,903 | CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccncc1 |
663,905 | Cc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1 |
663,907 | O=C(c1ccccc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1 |
663,914 | COc1ccc(-c2ccc(-c3noc(-c4cccc(OC)c4)n3)c(OC)n2)cc1 |
663,926 | COc1cc2c(cc1OC)-c1cc(N3CCCCCC3)nc(=O)n1CC2 |
663,941 | CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1 |
663,945 | Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCCN1CCOCC1 |
663,955 | COc1cc2[nH]c3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3c2cc1OC |
663,961 | CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccccc2)c1=N |
663,963 | COc1ccc2[nH]c(=O)c(CN(C(C)=O)C3CCCCC3)cc2c1 |
663,965 | CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC(C)C)cnc21 |
663,973 | CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(F)cc4)n32)C1 |
663,979 | CC(C)(C)C(=O)C(Oc1cccc2nonc12)n1cncn1 |
663,982 | O=C1CC(c2ccccc2)Cc2nc(N3CCc4ccccc43)ncc21 |
663,983 | COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc(OC)c2)cc1 |
663,986 | CC1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1 |
663,988 | Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2 |
663,989 | CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1 |
663,995 | COc1ccc2[nH]c3c(NCCN4CCCCC4)ncnc3c2c1 |
663,998 | COCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2nc3ccccc3nc21 |
663,999 | CC(C)Nc1oc(-c2cccc3ccccc23)nc1C#N |
664,005 | CCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 |
664,006 | O=C(COc1ccccc1)N(Cc1ccco1)C1CCS(=O)(=O)C1 |
664,007 | Cc1cc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)no1 |
664,019 | CC1(C)c2ccccc2N2CC(=O)N(CC(N)=O)C21C |
664,021 | O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=CN21 |
664,023 | CCN1c2ccccc2-c2nc3ccccc3n2C1c1cccnc1 |
664,026 | COc1cc2c(cc1OC)-c1cc(NC3CCCCCC3)nc(=O)n1CC2 |
664,029 | COc1ccc(NCc2cc3cc(OC)ccc3[nH]c2=O)cc1 |
664,030 | CCOC(=O)c1c(N)n(CCOC(=O)c2cccs2)c2nc3ccccc3nc12 |
664,033 | CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1 |
664,037 | COc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1OC |
664,041 | CCN(C(=O)c1coc(=O)c(Br)c1)c1ccc2c(c1)OCO2 |
664,043 | Nc1nc(N2C(=O)C3CC=CCC3C2=O)nn1-c1ccccc1 |
664,061 | Cn1ncc2c1ncn1nc(CCc3ccccc3)nc21 |
664,080 | CC(C)CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 |
664,083 | COc1ccc(-c2ccc(-c3noc(-c4ccccc4)n3)c(OC)n2)cc1 |
664,096 | COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccccc3OC)cc2c1 |
664,103 | O=S(=O)(c1cccs1)N1CN(CC2CCCO2)c2nc3ccccc3nc21 |
664,106 | CC1CN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC(C)O1 |
664,125 | N#CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3 |
664,128 | COc1cc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c2cc1OC |
664,134 | Cn1nc(-c2ccccc2)c2nc3ccccc3nc21 |
664,138 | COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1OC |
664,139 | CC(=O)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1 |
664,140 | N#Cc1nc(-c2ccco2)oc1N1CCC(C(N)=O)CC1 |
664,145 | N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCC(C(N)=O)CC1 |
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