ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
4983 | COc1ccc(-c2nc(-c3nonc3N)no2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][=N][O][Ring1][O][C][=C][Ring1][P][O][C] | c14ccc7cc15.c17nc6no1.c16nonc1N.CO4.O5C |
4984 | Cc1cc(Br)ccc1Nc1ncnc(N)n1 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1] | Cc1cc(Br)ccc13.c12ncnc(N)n1.N23 |
4985 | COc1cc(Nc2ncnc(N)n2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][=N][N][C][=N][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c13cc7cc4c15.c16ncnc(N)n1.CO3.N67.O4C.O5C |
4986 | Cc1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | n16c(=O)sc2ccccc21.Cc1ccc5cc1.C4(=O)C6.N45 |
4987 | COc1ccc(OC)c(NC(=O)Cn2c(=O)sc3ccccc32)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | n18c(=O)sc2ccccc21.c15ccc6c7c1.C4(=O)C8.CO5.O6C.N47 |
4988 | CC1(C)OC(=O)N(CC(O)c2ccccc2)C1(C)O | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][Branch1][C][C][O] | CC1(C)OC(=O)N3C1(C)O.c14ccccc1.C3C4O |
4989 | Nc1ncnc(Nc2cccc(Cl)c2Cl)n1 | [N][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][Ring1][#C] | c14cccc(Cl)c1Cl.Nc1ncnc3n1.N34 |
4993 | Cc1ccccc1-c1nnn(CC(=O)NCCc2ccccc2)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][P] | Cc1ccccc17.c17nnn5n1.c16ccccc1.C5C3=O.C4C6.N34 |
4994 | Cc1sc2ncn3nnnc3c2c1-c1ccc(Cl)cc1 | [C][C][S][C][N][=C][N][N][=N][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1sc2ncn3nnnc3c2c14.c14ccc(Cl)cc1 |
4995 | Nc1ncnc(Nc2ccc(Cl)c(Cl)c2)n1 | [N][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring1][#C] | c14ccc(Cl)c(Cl)c1.Nc1ncnc3n1.N34 |
4996 | Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)no1 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][=N][O][Ring2][Ring1][Ring2] | c16ccc(S4(=O)=O)cc1.Cc1cc5no1.C36=O.N4(C)C.N35 |
4997 | Cc1ccc(Sc2c(C)nn(C(=O)c3cccnc3)c2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][C][C][Branch1][C][C][=N][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][=C][C][C][=C][Ring2][Ring1][=Branch1] | c16c(C)nn(C4=O)c1C.Cc1ccc5cc1.c14cccnc1.S56 |
4998 | O=C(c1cc(F)c(F)cc1Cl)N1CCCCCC1 | [O][=C][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][N][C][C][C][C][C][C][Ring1][#Branch1] | c13cc(F)c(F)cc1Cl.N12CCCCCC1.O=C23 |
5000 | CCOC(=O)CSc1nnnn1-c1ccc(OC)cc1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c16ccc4cc1.c17nnnn16.C2(=O)C5.CC3.O23.S57.O4C |
5001 | Cc1cc(C)c(C#N)c(SCC(=O)NCCc2ccccc2)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c(C#N)c7n1.c16ccccc1.C5C3=O.C4C6.S57.N34 |
5002 | COc1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | c18nnc2nc(C)cc(C)n12.c15ccc7cc1.C4(=O)C6.CO5.N47.S68 |
5004 | Cc1cc(F)c(F)cc1C(=O)N1CCCCC1C | [C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | Cc1cc(F)c(F)cc13.N12CCCCC1C.C23=O |
5005 | Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | Nc1ccc(S3(=O)=O)cc1.c14cccc5c1.C5(F)(F)F.N34 |
5006 | Clc1ccccc1Nc1ncnc(-n2cccc2)n1 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][O] | Clc1ccccc14.c13ncnc5n1.n15cccc1.N34 |
5007 | FC(F)(F)c1cccc(Nc2ncnc(-n3cccc3)n2)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][O][=C][Ring2][Ring1][C] | c16cccc5c1.c14ncnc7n1.n17cccc1.FC6(F)F.N45 |
5008 | Fc1ccc(Nc2ncnc(-n3cccc3)n2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][C] | Fc1ccc5cc1.c14ncnc6n1.n16cccc1.N45 |
5009 | COc1ccccc1Nc1ncnc(-n2cccc2)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][O] | c13ccccc15.c14ncnc6n1.n16cccc1.CO3.N45 |
5010 | NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 | [N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(F)cc1.c15ccccc1.NC(=O)C2.N234.C35 |
5011 | CCOC(=O)C1=C(C)NC(=Cc2cccc(OC)c2)C1=O | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][=C][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O] | C3(=O)C1=C(C)NC=6C1=O.C=6c1cccc5c1.CC4.O34.O5C |
5012 | C#CCn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 | [C][#C][C][N][N][=N][C][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=N][Ring2][Ring1][Ring1] | c16cc4cc5c1.n13nnc6n1.C4(F)(F)F.C5(F)(F)F.C#CC3 |
5013 | N#Cc1c(-c2cccc(O)c2)c(C#N)c2nc3ccccc3n2c1N | [N][#C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Ring2][Ring1][=Branch1][N] | N#Cc1c4c(C#N)c2nc3ccccc3n2c1N.c14cccc(O)c1 |
5014 | COCc1cc(OC(=O)N(C)C)nc(-c2ccc(Cl)cc2)n1 | [C][O][C][C][=C][C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | c17cc6nc8n1.c18ccc(Cl)cc1.C34=O.N4(C)C.CO5.C57.O36 |
5015 | Cc1ccc(-c2nnn(CC(=O)C(C)(C)C)n2)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][=N][N][Branch1][=C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][N][C][=C][Ring2][Ring1][C][Cl] | Cc1ccc4cc1Cl.C3C(=O)C(C)(C)C.c14nnn3n1 |
5016 | CCOC(=O)Cn1nnc(-c2ccc(C)c(Cl)c2)n1 | [C][C][O][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring1][=N] | c16ccc(C)c(Cl)c1.n15nnc6n1.C3(=O)C5.CC4.O34 |
5017 | COCc1cc(=O)oc2cc(NS(C)(=O)=O)ccc12 | [C][O][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][S][Ring1][O] | c16cc(=O)oc2cc5ccc12.S4(C)(=O)=O.CO3.C36.N45 |
5018 | C=C(C)Cc1c(C)nn(S(=O)(=O)c2ccccc2)c1O | [C][=C][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][O] | c13c(C)nn(S(=O)(=O)c2ccccc2)c1O.C=C(C)C3 |
5019 | CCN(CC)C(=O)Sc1nc2ccccc2c(=O)n1CC1CC1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][Ring1][Ring1] | c18nc2ccccc2c(=O)n16.C3(=O)S8.N345.C17CC1.CC4.C5C.C67 |
5020 | O=C(Cn1c(=O)sc2ccccc21)Nc1ccccc1 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15c(=O)sc2ccccc21.c14ccccc1.O=C3C5.N34 |
5021 | CC(C)(C)NC(=O)Cn1c(=O)sc2ccccc21 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)sc2ccccc21.CC4(C)C.C3(=O)C5.N34 |
5022 | CCOc1ccccc1NC(=O)Cn1c(=O)sc2ccccc21 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n17c(=O)sc2ccccc21.c15ccccc16.C3(=O)C7.CC4.O45.N36 |
5023 | Cn1c(SC2=CS(=O)(=O)c3ccccc32)nc2ccccc21 | [C][N][C][Branch2][Ring1][Branch1][S][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | S4C1=CS(=O)(=O)c2ccccc21.Cn1c4nc2ccccc21 |
5024 | O=C1CC(O)(C(F)(F)F)OCC12CCCCC2 | [O][=C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][C][Ring1][O][C][C][C][C][C][Ring1][=Branch1] | O=C1CC3(O)OCC12CCCCC2.C3(F)(F)F |
5025 | CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccccc2)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C] | c17c(C)[nH]c6c1C.c18ccccc1.C6(=O)C5.C37=O.CC4.O34.S58 |
5026 | CCOC(=O)c1oc2nc(C)c3c(c2c1N)CC(C)(C)OC3 | [C][C][O][C][=Branch1][C][=O][C][O][C][=N][C][Branch1][C][C][=C][C][=Branch1][Branch2][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][O] | c16oc2nc(C)c3c(c2c1N)CC(C)(C)OC3.C46=O.CC5.O45 |
5027 | C=CCn1c(N)c(C(=O)OC)c2nc3ccccc3nc21 | [C][=C][C][N][C][Branch1][C][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][C] | n16c(N)c5c2nc3ccccc3nc21.C=CC6.C45=O.O4C |
5028 | COC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch2] | c15c(N)n6c2nc3ccccc3nc12.c17ccccc1.C45=O.CO4.C67 |
5029 | COC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring2][Ring1][#Branch2] | c15c(N)n6c2nc3ccccc3nc12.c17ccco1.C45=O.CO4.C67 |
5030 | COc1ccc(-n2c(N)c(C#N)c3nc4ccccc4nc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | n16c(N)c(C#N)c2nc3ccccc3nc21.c15ccc6cc1.CO5 |
5031 | N#Cc1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 | [N][#C][C][=C][Branch1][C][N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch2] | N#Cc1c(N)n4c2nc3ccccc3nc12.c14cccc(F)c1 |
5032 | N#Cc1c(N)n(-c2ccc(F)cc2F)c2nc3ccccc3nc12 | [N][#C][C][=C][Branch1][C][N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1][Ring1][#Branch2] | N#Cc1c(N)n4c2nc3ccccc3nc12.c14ccc(F)cc1F |
5033 | CCOC(=O)c1c(N)n(C2CC2)c2nc3ccccc3nc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][#Branch2] | c16c(N)n7c2nc3ccccc3nc12.C46=O.C17CC1.CC5.O45 |
5034 | O=C(CSc1nnnn1-c1ccccc1)Nc1c(F)cccc1F | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14c(F)cccc1F.c16nnnn15.c15ccccc1.O=C2C3.S36.N24 |
5035 | COC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring2][Ring1][#Branch2] | c15c(N)n6c2nc3ccccc3nc12.c16ccccc1.C45=O.CO4 |
5036 | COC(=O)c1c(N)n(-c2ccc(C)cc2)c2nc3ccccc3nc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch2] | c15c(N)n6c2nc3ccccc3nc12.c16ccc(C)cc1.C45=O.CO4 |
5038 | COC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch2] | c15c(N)n6c2nc3ccccc3nc12.c16ccc(F)cc1.C45=O.CO4 |
5039 | O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)N1CCOCC1 | [O][=C][Branch2][Ring1][#Branch2][C][N][N][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | c16ccc2c(c1)OCO2.n15nnc6n1.N14CCOCC1.O=C4C5 |
5040 | COC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch2] | c15c(N)n6c2nc3ccccc3nc12.c16cccc(F)c1.C45=O.CO4 |
5041 | COc1ccc(NC(=O)CSc2nncn2C)cc1OC | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][P][O][C] | c14ccc7cc15.c18nncn1C.C3(=O)C6.CO4.N37.S68.O5C |
5042 | Cc1sc2ncnc(SCC(=O)N3CCOCC3)c2c1C | [C][C][S][C][=N][C][=N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][C][=Ring2][Ring1][Ring1][C] | Cc1sc2ncnc6c2c1C.N14CCOCC1.C5C4=O.S56 |
5043 | CCOC(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1 | [C][C][O][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][=C] | c17ccc2c(c1)OCO2.n16nnc7n1.C4(=O)C6.CC5.O45 |
5044 | O=C(Cn1nnc(-c2ccccc2F)n1)N1CCCCC1 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N][N][C][C][C][C][C][Ring1][=Branch1] | c15ccccc1F.n14nnc5n1.N13CCCCC1.O=C3C4 |
5045 | Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1N | [C][C][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=Branch1][C][=O][N][Ring1][P][N] | Cc1nc2scc4c2c(=O)n1N.c14ccc(Cl)cc1 |
5046 | CC(C)(C)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring1][N][=Branch1][C][=O][=O] | N16c2cccc3cccc(c23)S1(=O)=O.CC5(C)C.C4(=O)C6.N45 |
5047 | CCOC(=O)c1ccc(OCc2c(C)noc2C)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring1][#C] | c17ccc6cc1.c18c(C)noc1C.C37=O.CC4.O34.O56.C58 |
5048 | COC(=O)c1ccc(NC(=O)CSc2nnc3ccccn23)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c19nnc2ccccn12.c18ccc7cc1.C5(=O)C6.C48=O.CO4.N57.S69 |
5049 | COC(=O)c1ccc(C2OCC(C)(C)CO2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][O][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][Branch2][C][=C][Ring1][=C] | C15OCC(C)(C)CO1.c14ccc5cc1.C34=O.CO3 |
5051 | COc1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | n16c(C)c5c2cc(O)ccc21.c14ccc6cc1.C5(C)=O.CO4 |
5052 | COC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][Branch1][C][C][=C][Ring1][#C][C] | c16c5sc(C)c1C.c17cccnc1.C36=O.C47=O.CO3.N45 |
5053 | COC(=O)Cn1c(-n2ccnc2)nc2c1c(=O)n(C)c(=O)n2C | [C][O][C][=Branch1][C][=O][C][N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14c5nc2c1c(=O)n(C)c(=O)n2C.n15ccnc1.C3(=O)C4.CO3 |
5054 | CC1(C)CC(CC(=O)N2CCOCC2)(c2ccccc2)CCO1 | [C][C][Branch1][C][C][C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][=Branch1] | CC1(C)CC45CCO1.N13CCOCC1.c15ccccc1.C4C3=O |
5056 | COc1ccc(C2CC(c3ccco3)=Nc3ncnn32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c14ccc(C2CC(c3ccco3)=Nc3ncnn32)cc1.CO4 |
5057 | c1csc(C2=Nc3ncnn3C(c3ccc4c(c3)OCO4)C2)c1 | [C][=C][S][C][Branch2][Ring1][S][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1] | c1csc(C2=Nc3ncnn3C(c3ccc4c(c3)OCO4)C2)c1 |
5058 | CC(=O)N1CCN(c2ncnc3ccccc23)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S] | c15ncnc2ccccc12.N14CCN5CC1.CC4=O |
5059 | Cc1ccc(-n2nnnc2SCC(=O)c2ccc(O)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.c14ccc(O)cc1.n15nnnc16.C3C4=O.S36 |
5060 | CCNc1nc(OC)nc(Oc2ccc(=O)n(C)n2)n1 | [C][C][N][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch1][S][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][=N][Ring1][P] | c17nc3nc4n1.c15ccc(=O)n(C)n1.CC6.N67.O3C.O45 |
5061 | FC(F)(F)c1cc(Br)c2[nH]cnc2c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch1][C][Br][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][#Branch2] | c13cc(Br)c2[nH]cnc2c1.FC3(F)F |
5062 | O=C(Cc1ncon1)Nc1ccc(F)c(Cl)c1 | [O][=C][Branch1][=Branch2][C][C][N][=C][O][N][=Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c13ccc(F)c(Cl)c1.c14ncon1.O=C2C4.N23 |
5063 | Cc1nc2n(CC(=O)N3CCCC3)c3ccccc3n2n1 | [C][C][N][=C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][N][=Ring2][Ring1][Ring2] | Cc1nc2n5c3ccccc3n2n1.N14CCCC1.C5C4=O |
5064 | O=C(Cn1c(=O)sc2ccccc21)Nc1cccc(Cl)c1 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | n15c(=O)sc2ccccc21.c14cccc(Cl)c1.O=C3C5.N34 |
5065 | Cc1cccc(NC(=O)Cn2c(=O)sc3ccccc32)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | n16c(=O)sc2ccccc21.Cc1cccc5c1.C4(=O)C6.N45 |
5066 | Cc1ccc(NC(=O)Cc2ncon2)cc1Cl | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][=C][O][N][=Ring1][Branch1][C][=C][Ring1][#C][Cl] | Cc1ccc4cc1Cl.c15ncon1.C3(=O)C5.N34 |
5067 | O=C(Cc1ncon1)Nc1cc(C(F)(F)F)ccc1Cl | [O][=C][Branch1][=Branch2][C][C][N][=C][O][N][=Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl] | c13cc5ccc1Cl.c14ncon1.O=C2C4.C5(F)(F)F.N23 |
5068 | O=C(Cc1ncon1)Nc1cc(Cl)cc(Cl)c1 | [O][=C][Branch1][=Branch2][C][C][N][=C][O][N][=Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c13cc(Cl)cc(Cl)c1.c14ncon1.O=C2C4.N23 |
5070 | O=c1c2cc(-n3cccc3)ccc2oc2ncccc12 | [O][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][C][=C][Ring1][O][O][C][=N][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | O=c1c2cc4ccc2oc2ncccc12.n14cccc1 |
5071 | Cc1cc(C(=O)Nc2cccc3ccccc23)c(C)o1 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | c15cccc2ccccc12.Cc1cc6c(C)o1.C46=O.N45 |
5072 | COc1cc2c(=O)oc(-c3cccs3)nc2c(OC)c1OC | [C][O][C][=C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14cc2c(=O)oc7nc2c5c16.c17cccs1.CO4.O5C.O6C |
5073 | CCOc1ccc(N2CC(C(=O)Nc3cccc(C)n3)CC2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | c16ccc9cc1.N19CC8CC1=O.c17cccc(C)n1.C48=O.CC5.O56.N47 |
5074 | c1ccc(-n2c(SCc3ccncc3)nnc2-c2ccco2)cc1 | [C][=C][C][=C][Branch2][Ring1][O][N][C][Branch1][O][S][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2] | n16c7nnc18.c1ccc6cc1.c15ccncc1.c18ccco1.S47.C45 |
5075 | O=c1ncn(Cc2ccccn2)cc1-c1ccccc1 | [O][=C][N][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1ncn3cc15.c14ccccn1.c15ccccc1.C34 |
5076 | COc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][O][Ring1][#Branch1] | c14ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3.CO4 |
5077 | CN1c2ccc(Cl)cc2C(=O)NC1c1ccc(C#N)cc1 | [C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Ring1][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | CN1c2ccc(Cl)cc2C(=O)NC13.c13ccc(C#N)cc1 |
5078 | Cc1occc1C(=O)Nc1ccc(F)c(Cl)c1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c13ccc(F)c(Cl)c1.Cc1occc14.C24=O.N23 |
5079 | Cc1cc(C)nc(NC(=O)c2ccc(Br)cc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][P] | Cc1cc(C)nc4n1.c15ccc(Br)cc1.C35=O.N34 |
5080 | O=C1CC(c2ccccc2Cl)c2cc3c(cc2N1)OCO3 | [O][=C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][N][Ring1][P][O][C][O][Ring1][Branch2] | O=C1CC(c2ccccc2Cl)c2cc3c(cc2N1)OCO3 |
5081 | CC1(C)CC(=O)c2c(-c3ccc(F)cc3)n[nH]c2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][NH1][C][=Ring1][N][C][Ring2][Ring1][C] | CC1(C)CC(=O)c2c4n[nH]c2C1.c14ccc(F)cc1 |
5083 | COc1ccc(C(=O)NCc2ccco2)c(OC)c1OC | [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c14ccc8c5c16.c19ccco1.C38=O.CO4.N37.C79.O5C.O6C |
5084 | COc1ccc(-c2n[nH]c3c2C(=O)CC(C)(C)C3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15n[nH]c2c1C(=O)CC(C)(C)C2.c14ccc5cc1.CO4 |
5086 | COc1ccc(C(=O)Nc2ccc(Cl)cn2)c(OC)c1OC | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14ccc8c5c16.c17ccc(Cl)cn1.C38=O.CO4.N37.O5C.O6C |
5087 | Cc1nn(-c2ccccc2)nc1C(=O)Nc1nnc(C2CC2)s1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] | Cc1nn6nc15.c16ccccc1.c14nnc7s1.C35=O.C17CC1.N34 |
5088 | Cc1nn(-c2ccccc2)nc1C(=O)Nc1nncs1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | Cc1nn6nc15.c16ccccc1.c14nncs1.C35=O.N34 |
5089 | O=C(Nc1cccc(O)c1)c1scc2c1CCCC2 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][S][C][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15scc2c1CCCC2.c14cccc(O)c1.O=C35.N34 |
5090 | O=C(CSc1ncn[nH]1)Nc1ccc(Br)cc1 | [O][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.c15ncn[nH]1.O=C2C3.S35.N24 |
5092 | CCc1nnc(NC(=O)c2nn(-c3ccccc3)nc2C)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][S][Ring2][Ring1][Ring2] | c16nn8nc1C.c17nnc5s1.c18ccccc1.C46=O.CC7.N45 |
5093 | Cc1cc(F)c(F)c(C(=O)N2CCCCC2C)c1 | [C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P] | Cc1cc4c(F)c(F)c1.N13CCCCC1C.C34=O |
5094 | Nc1nncn1C(=O)COc1ccc(Cl)cc1 | [N][C][=N][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Nc1nncn1C(=O)C2.c13ccc(Cl)cc1.O23 |
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