ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
35826 | COc1ccc(CC(=O)Nc2ccc(Cl)cn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring1][P] | c14ccc6cc1.c15ccc(Cl)cn1.C6C3=O.CO4.N35 |
35827 | Cc1c(OCc2ccccc2)c(=O)ccn1Cc1ccccc1 | [C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c4c(=O)ccn15.c16ccccc1.c17ccccc1.O34.C36.C57 |
35828 | CCc1nc2ccccc2n1CC(O)COc1cccc(OC)c1 | [C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c17nc2ccccc2n16.c14cccc5c1.C6C(O)C3.CC7.O34.O5C |
35829 | Cc1nc2c3c4c(sc3nc(C)n2n1)COC(C)(C)C4 | [C][C][N][=C][C][C][=C][Branch1][S][S][C][=Ring1][Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch2][N][=Ring1][=N][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C] | Cc1nc2c3c4c(sc3nc(C)n2n1)COC(C)(C)C4 |
35830 | Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.n15cnc(N)c13.c14ccccc1.C34=O |
35831 | COc1cccc(C2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | C16NC(=O)NC(C)=C1C3=O.c15cccc6c1.C4(C)(C)C.CO5.O34 |
35833 | Cc1ccc(NC(=O)Cn2c(C)cc(=O)c3ccccc32)cc1C | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][=Branch1][C] | n16c(C)cc(=O)c2ccccc21.Cc1ccc5cc1C.C4(=O)C6.N45 |
35834 | Cc1nc2sc3c(c2c2nncn12)CC(C)(C)OC3 | [C][C][=N][C][S][C][=C][Branch1][=N][C][=Ring1][Branch1][C][=N][N][=C][N][Ring1][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=C] | Cc1nc2sc3c(c2c2nncn12)CC(C)(C)OC3 |
35835 | Cc1ccc(Nc2nc3nonc3nc2N)c(C)c1 | [C][C][=C][C][=C][Branch1][S][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][Branch1][C][C][=C][Ring2][Ring1][C] | c14nc2nonc2nc1N.Cc1ccc5c(C)c1.N45 |
35837 | Cn1c(=O)c2c(nc3[nH]c(-c4ccc(Cl)cc4)cn32)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][N][=C][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][Ring1][N][Ring1][#C][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | Cn1c(=O)c2c(nc3[nH]c5cn32)n(C)c1=O.c15ccc(Cl)cc1 |
35839 | CCOc1ccc(C(=O)Nc2ncccc2Cl)cc1 | [C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S] | c15ccc7cc1.c16ncccc1Cl.C37=O.CC4.O45.N36 |
35840 | COc1cccc(OCC(O)Cn2cnc3cc(C)c(C)cc32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][Branch1][C][O][C][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][=C][Ring2][Ring1][=Branch1] | n17cnc2cc(C)c(C)cc21.c15cccc6c1.C4C(O)C7.CO5.O46 |
35842 | Cc1ccc(N2C(=O)CCC2(C#N)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | N13C(=O)CCC14C#N.Cc1ccc3cc1.c14ccccc1 |
35843 | N#CC(CO)(Cc1ccc(OC(F)F)cc1)c1nc2ccccc2[nH]1 | [N][#C][C][Branch1][Ring1][C][O][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c14nc2ccccc2[nH]1.N#CC4(C5)CO.c15ccc3cc1.O3C(F)F |
35845 | Cc1cccnc1NC(=O)NC(C(F)(F)F)C(F)(F)F | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C4(C(F)(F)F)C(F)(F)F.Cc1cccnc15.C23=O.N25.N34 |
35846 | CCOc1ccc(Oc2nc(C)cc(OC)n2)nn1 | [C][C][O][C][=C][C][=C][Branch1][P][O][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2][N][=N][Ring1][S] | c16nc7cc(C)n1.c14ccc5nn1.CC3.O34.O56.O7C |
35848 | O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1Cl | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c16nc2ccccc2[nH]1.c15ccc(Cl)cc1Cl.O=C35.N34.C46 |
35851 | Cc1cc(NC(=O)c2ccccc2Br)no1 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][O][Ring1][#C] | c15ccccc1Br.Cc1cc4no1.C35=O.N34 |
35852 | COc1ccccc1-c1nc2nc(C)cc(C)n2n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O] | c14nc2nc(C)cc(C)n2n1.c13ccccc14.CO3 |
35853 | CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][C][=C][Ring1][O][C][C][C][Ring1][Branch1] | c18c6sc2c1CCC2.C38=O.C47=O.C17CC1.CC5.O35.N46 |
35854 | COc1ccccc1Nc1nc2nonc2nc1N | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N] | c14nc2nonc2nc1N.c13ccccc15.CO3.N45 |
35856 | CCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1CCO | [C][C][C][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=Branch1][C][=O][N][Ring1][P][C][C][O] | c15nc2scc6c2c(=O)n14.c16ccc(C)cc1.C4CO.CC5 |
35857 | O=C(Nc1ncccc1Cl)c1ccc(Cl)cc1 | [O][=C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ncccc1Cl.c14ccc(Cl)cc1.O=C24.N23 |
35858 | O=C(Nc1ncccc1Cl)c1cc2ccccc2o1 | [O][=C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.c14ncccc1Cl.O=C35.N34 |
35859 | CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c16nc2ccccc2nc15.C3(=O)C6C#N.N15CCOCC1.CC4C.O34 |
35862 | O=c1c2[nH]c3ccc(Cl)cc3c2ncn1CC1CCCO1 | [O][=C][C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][=C][N][Ring1][=C][C][C][C][C][C][O][Ring1][Branch1] | O=c1c2[nH]c3ccc(Cl)cc3c2ncn14.C15CCCO1.C45 |
35863 | CN(C)C(=O)CSc1nnc(-c2cccc(Br)c2)o1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][Ring1][N] | c16cccc(Br)c1.c15nnc6o1.C3(=O)C4.CN3C.S45 |
35864 | CC(C)C(NC(=O)c1ccccc1)c1nc2ccccc2[nH]1 | [C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c15ccccc1.CC(C)C46.C35=O.N34 |
35865 | CC(C)Oc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2] | c16ccc9cc1.N19CC8CC1=O.c17nccs1.CC5C.C48=O.O56.N47 |
35866 | COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | C17NC(=O)NC(C)=C1C3=O.c15ccc7c6c1.C4(C)C.CO5.O34.O6C |
35867 | COc1ccc(C(=O)Nc2ncccc2Cl)cc1OC | [C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][O][C] | c14ccc7cc15.c16ncccc1Cl.C37=O.CO4.N36.O5C |
35868 | CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][C][Ring1][#C][=O] | c15c(C)oc2c(F)c(F)c(F)c(F)c2c1=O.C35=O.CC4.O34 |
35869 | O=C(CC(c1ccc(F)cc1)c1ccco1)N1CCCC1 | [O][=C][Branch2][Ring1][#Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1] | c14ccc(F)cc1.O=C2CC34.c13ccco1.N12CCCC1 |
35872 | Cc1nnc(C)c2c(C)n(-c3cccc4cccnc34)c(C)c12 | [C][C][=N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][Ring1][P] | Cc1nnc(C)c2c(C)n5c(C)c12.c15cccc2cccnc12 |
35873 | O=C(Nc1ccc(Cl)cn1)c1ccc(=O)oc1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1] | c13ccc(Cl)cn1.c14ccc(=O)oc1.O=C24.N23 |
35874 | CC(=O)c1ccc(NC(=O)c2coc(=O)c(Br)c2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2][C][=C][Ring1][P] | c16coc(=O)c(Br)c1.c15ccc4cc1.CC5=O.C36=O.N34 |
35875 | Cc1cccc(-c2nc(C#N)c(N3CCCC3)o2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][O][Ring1][N][=C][Ring2][Ring1][C] | c15nc(C#N)c4o1.Cc1cccc5c1.N14CCCC1 |
35876 | CC(C)(C)NC(=O)Cn1c(=O)oc2ccc(Cl)cc21 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O] | n15c(=O)oc2ccc(Cl)cc21.CC4(C)C.C3(=O)C5.N34 |
35877 | COc1ccc2cnn(CCOc3ccccc3)c(=O)c2c1OC | [C][O][C][=C][C][=C][C][=N][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][S][=C][Ring2][Ring1][Ring2][O][C] | c15ccc2cnn8c(=O)c2c17.c16ccccc1.C8C4.CO5.O46.O7C |
35879 | COC(=O)c1cc(Br)c(=O)n(-c2ccccc2F)c1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][#C] | c14cc(Br)c(=O)n5c1.c15ccccc1F.C34=O.CO3 |
35880 | CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccncc2)c1C | [C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][C][C] | c13c4c(C)n(NC5=O)c1C.c15ccncc1.CC3=O.C4(C)=O |
35881 | COC(=O)C1(NC(=O)NC2CCCCC2)CCCCC1 | [C][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][S] | C168CCCCC1.C17CCCCC1.C38=O.C45=O.CO3.N46.N57 |
35883 | CC(C)CNc1oc(-c2ccccc2F)nc1C#N | [C][C][Branch1][C][C][C][N][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=Ring1][N][C][#N] | c14oc5nc1C#N.c15ccccc1F.CC(C)C3.N34 |
35884 | CC(C)C(=O)Nc1cccc(C(=O)Nc2nccs2)c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c16cccc7c1.CC(C)C3=O.c15nccs1.C47=O.N36.N45 |
35885 | CCNc1nc(OC)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1 | [C][C][N][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N][=N][Ring2][Ring1][=Branch1] | c18nc4nc5n1.c16ccc(=O)n9n1.c19ccccc1.CC7.N78.O4C.O56 |
35886 | Cc1ccc(-n2ncc3c(N(CCO)CCO)ncnc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][N][=C][N][=C][Ring1][=N][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | n17ncc2c6ncnc21.Cc1ccc7c(C)c1.N456.C4CO.C5CO |
35888 | CCC(=O)Nc1ccc(-c2nnc(SCC(=O)N(C)C)n2C)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][N][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Ring1][N][C][C][=C][Ring2][Ring1][Ring1] | c16ccc8cc1.c18nnc7n1C.CCC3=O.C5C4=O.N4(C)C.N36.S57 |
35889 | Cc1ccccc1Cn1c(CO)nc2ccccc21 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n13c4nc2ccccc21.Cc1ccccc15.C35.C4O |
35890 | Cc1cccc(OCc2nc(C#N)c(N3CCCC3)o2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][O][Ring1][N][=C][Ring2][Ring1][Ring2] | c17nc(C#N)c6o1.Cc1cccc5c1.N16CCCC1.O45.C47 |
35891 | Cc1ccc(OCc2nc(C#N)c(N3CCCC3)o2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c17nc(C#N)c6o1.Cc1ccc5cc1.N16CCCC1.O45.C47 |
35892 | CNC(=O)c1ncnnc1N(C)C(=O)NCc1ccccc1 | [C][N][C][=Branch1][C][=O][C][=N][C][=N][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ncnnc16.c18ccccc1.C27=O.N36C.C34=O.CN2.N45.C58 |
35894 | Cc1cccc(Cn2c(N(C)CCO)nc3c2c(=O)[nH]c(=O)n3C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][Branch1][Branch2][N][Branch1][C][C][C][C][O][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2] | n16c5nc2c1c(=O)[nH]c(=O)n2C.Cc1cccc7c1.N45C.C4CO.C67 |
35896 | c1cncc(Oc2cccc(Oc3cccnc3)c2)c1 | [C][=C][N][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][=C][Ring2][Ring1][Ring2] | c15cccc6c1.c1cncc4c1.c17cccnc1.O45.O67 |
35897 | N#Cc1nc(COc2ccccc2)oc1N1CCC(C(N)=O)CC1 | [N][#C][C][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][=N][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | N#Cc1nc7oc15.N15CCC6CC1.c14ccccc1.C6(N)=O.C37.O34 |
35898 | NC(=O)c1ccc(NC2OC(=O)c3ccccc32)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][P] | N4C1OC(=O)c2ccccc21.c15ccc4cc1.NC5=O |
35899 | COc1ccc2c(c1OC)C(=O)OC2Nc1nc2ccccc2s1 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c13ccc2c(c14)C(=O)OC2N5.c15nc2ccccc2s1.CO3.O4C |
35901 | Cc1cc(C)n(CC(O)COc2ccc3ccccc3c2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=Ring2][Ring1][Branch1] | c15ccc2ccccc2c1.Cc1cc(C)n6n1.C6C(O)C4.O45 |
35902 | Oc1cccc(Oc2c(F)c(F)nc(N3CCOCC3)c2F)c1 | [O][C][=C][C][=C][C][Branch2][Ring1][O][O][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][F][=C][Ring2][Ring1][=Branch1] | c15c(F)c6nc(F)c1F.Oc1cccc4c1.N16CCOCC1.O45 |
35904 | Cc1cc(C)n(Cc2ccc(C(=O)NCCC3=CCCCC3)o2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][O][Ring1][S][N][=Ring2][Ring1][#Branch1] | C5CC1=CCCCC1.Cc1cc(C)n7n1.c18ccc6o1.C46=O.C78.N45 |
35905 | C=CCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21 | [C][=C][C][N][C][Branch1][C][N][=C][Branch1][=N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][=Branch1] | n18c(N)c7c2nc3ccccc3nc21.C5(C)C6.C=CC8.C47=O.O45.O6C |
35906 | COc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)ccc1O | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][O] | C16NC(=O)NC(C)=C1C3=O.c15cc6ccc1O.C4(C)C.CO5.O34 |
35909 | COC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O | [C][O][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][Ring1][#C][=O] | n15cnc2sc6cc2c1=O.c16ccccc1.C4(=O)C5.CO4 |
35910 | Cc1cc(=O)oc(C)c1C(=O)N1CCN(c2ccc(F)cc2)CC1 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | Cc1cc(=O)oc(C)c15.N13CCN4CC1.c14ccc(F)cc1.C35=O |
35913 | c1ccc(-n2nnc3c(N4CCCCC4)ncnc32)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=N][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | n16nnc2c5ncnc21.c1ccc6cc1.N15CCCCC1 |
35915 | COC(=O)Cn1cnc2c([nH]c3ccc(Cl)cc32)c1=O | [C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][=C][=O] | n15cnc2c([nH]c3ccc(Cl)cc32)c1=O.C4(=O)C5.CO4 |
35916 | Cc1cccc(NC(=O)Cn2c(C)cc(=O)c3cccc(C)c32)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][=N][=C][Ring2][Ring1][#Branch1] | n16c(C)cc(=O)c2cccc(C)c21.Cc1cccc5c1.C4(=O)C6.N45 |
35917 | CSc1nc2ccccc2n1CC(O)c1ccccc1 | [C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc2ccccc2n13.c14ccccc1.C3C4O.CS5 |
35918 | CCOC(=O)c1cc(C)n(Cc2ccccc2)c1C | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C] | c15cc(C)n6c1C.c17ccccc1.C35=O.CC4.O34.C67 |
35919 | CC(=O)Nc1nc2n(n1)C(c1ccccc1)CC(=O)N2 | [C][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=C] | c14nc2n(n1)C(c1ccccc1)CC(=O)N2.CC3=O.N34 |
35920 | CCN(CC)C(=O)CC(c1ccccc1)c1ccco1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | C2(=O)CC56.c16ccccc1.c15ccco1.N234.CC3.C4C |
35921 | CC(C)NC(=O)c1sc2c(c1C(=O)Nc1cccnc1)CCCC2 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][Branch1][P][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][Ring1][S] | c17sc2c(c18)CCCC2.c16cccnc1.CC5C.C37=O.C48=O.N35.N46 |
35922 | COc1ccc(Nc2nc3nonc3nc2N(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c15nc2nonc2nc16.c14ccc7cc1.N6(C)C.CO4.N57 |
35923 | COC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)o1 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][P][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][O][Ring1][#C] | c18nc(C)cc(C)n1.c17nnc6o1.C3(=O)C4.CO3.S47.C56.S58 |
35924 | O=C(Nc1ncnc2sc3c(c12)CCC3)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ncnc2sc3c(c12)CCC3.c16ccc(F)cc1.O=C46.N45 |
35926 | COc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][N][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][N][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | n16c(C)c2c(C)nnc(C)c2c1C.c14ccc6c5c1.CO4.O5C |
35928 | NC(=O)CSc1nnc(SCc2ccc(F)cc2)s1 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=C] | c15ccc(F)cc1.c16nnc7s1.NC(=O)C3.S36.S47.C45 |
35929 | Nc1c(C(=O)NC2CCCCC2)sc2nc3c(cc12)C(=O)CCC3 | [N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][S][C][=N][C][=C][Branch1][Branch2][C][=C][Ring2][Ring1][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][=Branch2] | Nc1c6sc2nc3c(cc12)C(=O)CCC3.C15CCCCC1.C46=O.N45 |
35932 | Cc1cccc(-c2nc(C#N)c(N3CC(C)OC(C)C3)o2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][O][Ring1][#C][=C][Ring2][Ring1][Branch1] | c15nc(C#N)c4o1.N14CC(C)OC(C)C1.Cc1cccc5c1 |
35934 | Cc1c(NC2OC(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch2][Ring1][C][N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C] | N4C1OC(=O)c2ccccc21.Cc1c4c(=O)n5n1C.c15ccccc1 |
35935 | Cc1cccc(OCc2nc(C#N)c(NCc3ccco3)o2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c18nc(C#N)c7o1.Cc1cccc5c1.c19ccco1.O45.C48.N67.C69 |
35936 | COCC(COC)Oc1c(F)c(F)nc(F)c1F | [C][O][C][C][Branch1][Ring2][C][O][C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][F] | c15c(F)c(F)nc(F)c1F.C2C4C3.CO2.O3C.O45 |
35937 | CNc1ccc(Oc2c(F)c(F)nc(F)c2F)cc1 | [C][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][F][C][=C][Ring1][P] | c14c(F)c(F)nc(F)c1F.c15ccc3cc1.CN5.O34 |
35938 | CCNc1oc(COc2ccc(Br)cc2)nc1C#N | [C][C][N][C][O][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][C][=Ring1][=C][C][#N] | c16oc7nc1C#N.c14ccc(Br)cc1.CC5.N56.C37.O34 |
35939 | Oc1ccccc1Oc1c(F)c(F)nc(N2CCCC2)c1F | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][F] | c14c(F)c5nc(F)c1F.Oc1ccccc13.N15CCCC1.O34 |
35941 | Oc1ccccc1Oc1c(F)c(F)nc(F)c1F | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][F] | c13c(F)c(F)nc(F)c1F.Oc1ccccc12.O23 |
35942 | N#Cc1nc(COc2ccc(F)cc2)oc1NCc1ccco1 | [N][#C][C][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=Ring1][=C][N][C][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1nc7oc16.c14ccc(F)cc1.c18ccco1.C37.O34.N56.C58 |
35943 | CS(=O)(=O)Nc1cccc(-c2cn3ccccc3n2)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][#C] | c16cn2ccccc2n1.c15cccc6c1.CS4(=O)=O.N45 |
35944 | N#Cc1nc(COc2ccccc2F)oc1NCc1cccnc1 | [N][#C][C][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=Ring1][=C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#Cc1nc7oc16.c14ccccc1F.c18cccnc1.C37.O34.N56.C58 |
35945 | Cc1sc2ncn(CC(=O)OCCC(C)C)c(=O)c2c1C | [C][C][S][C][N][=C][N][Branch1][=C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][S][C][=Ring2][Ring1][Ring1][C] | Cc1sc2ncn5c(=O)c2c1C.C4CC(C)C.C5C3=O.O34 |
35946 | CCSc1ncc(-c2ccccc2N)cc1C#N | [C][C][S][C][=N][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][=N][C][#N] | c14ncc5cc1C#N.c15ccccc1N.CC3.S34 |
35947 | COc1ccc(NC(=O)C2CC(=O)n3cnnc3S2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | C17CC(=O)n2cnnc2S1.c15ccc6cc1.C47=O.CO5.N46 |
35950 | COc1cccc(NC2OC(=O)c3ccccc32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][P] | N5C1OC(=O)c2ccccc21.c14cccc5c1.CO4 |
35951 | N#Cc1nc(COc2ccccc2)oc1N1CCCC1 | [N][#C][C][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][=N][N][C][C][C][C][Ring1][Branch1] | N#Cc1nc6oc15.c14ccccc1.N15CCCC1.C36.O34 |
35952 | Oc1cccc(Oc2c(F)c(N3CCOCC3)nc(F)c2Cl)c1 | [O][C][=C][C][=C][C][Branch2][Ring1][O][O][C][=C][Branch1][C][F][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][C][F][=C][Ring1][=C][Cl][=C][Ring2][Ring1][=Branch1] | c15c(F)c6nc(F)c1Cl.Oc1cccc4c1.N16CCOCC1.O45 |
35953 | CN(C)C(=O)NC1c2ccccc2-c2ccccc21 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | N4C1c2ccccc2-c2ccccc21.CN3C.C34=O |
35955 | Cc1nc2ccccc2c(=O)n1-c1ccccc1Br | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | Cc1nc2ccccc2c(=O)n13.c13ccccc1Br |
35956 | Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)cc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2c(ncn25)n(C)c1=O.c14ccc(Cl)cc1.C5C3=O.N34 |
35957 | Cc1nccn1CC(O)COc1ccccc1Cl | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13ccccc1Cl.Cc1nccn14.C4C(O)C2.O23 |
35958 | CC(=O)Nc1c(C(=O)C2CC2)oc2ccc(Cl)cc12 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1] | c14c5oc2ccc(Cl)cc12.CC3=O.C56=O.C16CC1.N34 |
35959 | Cc1cccc(OCc2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][O][Ring1][S][=C][Ring2][Ring1][Branch2] | c18nc(C#N)c6o1.Cc1cccc5c1.N16CCC7CC1.C7(N)=O.O45.C48 |
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