ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
12076 | COc1ccc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][Branch1][C][O][C][N][C][Ring1][#Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][#Branch1] | N15CC(O)Cn2c1nc1c2c(=O)[nH]c(=O)n1C.c14ccc5cc1.CO4 |
12077 | CC(C)CCn1c(N)nc2c1c(=O)[nH]c(=O)n2C | [C][C][Branch1][C][C][C][C][N][C][Branch1][C][N][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n13c(N)nc2c1c(=O)[nH]c(=O)n2C.CC(C)CC3 |
12078 | CC(C)Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][Branch1][C][C][C][N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n15c4nc2c1c(=O)[nH]c(=O)n2C.c16ccccc1.CC(C)C5.N34.C36 |
12079 | CC(C)Cn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C | [C][C][Branch1][C][C][C][N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c3nc2c1c(=O)[nH]c(=O)n2C.CC(C)C4.N3(C)C |
12080 | CC(C)(C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][#Branch2] | c15ccc2c3c(c(=O)oc2c1)CCC3.CC(C)(C)C4=O.O45 |
12081 | C=C(C)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][Branch1][C][C][C][N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c3nc2c1c(=O)[nH]c(=O)n2C.N13CCCCCC1.C=C(C)C4 |
12082 | C=C(C)Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][Branch1][C][C][C][N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n15c4nc2c1c(=O)[nH]c(=O)n2C.c16ccccc1.C=C(C)C5.N34.C36 |
12083 | CC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C | [C][C][Branch1][C][O][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][Branch1][C][C][C] | c15nc2c(c(=O)[nH]c(=O)n2C)n14.CC(O)C3.C4(C)C.S35 |
12084 | Cn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C | [C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | Cn1c4nc2c1c(=O)[nH]c(=O)n2C.C3C(N)=O.S34 |
12085 | CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C] | c16nc2c(c(=O)[nH]c(=O)n2C)n1C.C3(=O)C5C.CC4.O34.S56 |
12086 | CCCn1c(SC(C)CC)nc2c1c(=O)[nH]c(=O)n2C | [C][C][C][N][C][Branch1][Branch2][S][C][Branch1][C][C][C][C][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.C3(C)CC.CCC4.S35 |
12087 | CCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C | [C][C][C][N][C][Branch1][#Branch2][S][C][C][=Branch1][C][=O][O][C][C][=N][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n16c7nc2c1c(=O)[nH]c(=O)n2C.C5C3=O.CCC6.S57.O34.C4C |
12088 | CCCn1c(SC(C)C(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C | [C][C][C][N][C][Branch1][=N][S][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n16c7nc2c1c(=O)[nH]c(=O)n2C.C5(C)C3=O.CCC6.S57.O34.C4C |
12089 | CCCn1c(SCC(C)O)nc2c1c(=O)[nH]c(=O)n2C | [C][C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][C][O][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.C3C(C)O.CCC4.S35 |
12090 | CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C | [C][C][Branch1][C][C][C][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][Branch1][C][C][C] | c15nc2c(c(=O)[nH]c(=O)n2C)n14.CC(C)CC3.C4(C)C.S35 |
12091 | CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][Branch1][C][C][C] | c17nc2c(c(=O)[nH]c(=O)n2C)n16.C3(=O)C5.C6(C)C.CC4.O34.S57 |
12092 | CC(C)n1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C | [C][C][Branch1][C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.C3C(N)=O.CC4C.S35 |
12095 | CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl | [C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15nc2c(c(=O)[nH]c(=O)n2C)n13.c14ccccc1Cl.CS5.C34 |
12096 | COc1ccc(-c2ncnn2-c2cccc(Cl)c2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C] | c13ccc6cc14.c15cccc(Cl)c1.c16ncnn15.CO3.O4C |
12097 | Clc1ccc(-n2ncnc2-c2ccc3c(c2)OCO3)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc2c(c1)OCO2.Clc1ccc4cc1.n14ncnc15 |
12098 | COC(=O)c1ccc(-n2ncnc2-c2ccc(N(C)C)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.c17ccc4cc1.n16ncnc17.C35=O.N4(C)C.CO3 |
12099 | COc1cc(NC(=O)c2ccc(Cl)cc2)c2ncccc2c1 | [C][O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c14cc5c2ncccc2c1.c16ccc(Cl)cc1.C36=O.CO4.N35 |
12100 | CCOC(=O)N1CCN(C(=O)c2ccc(C)c(C)c2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][S] | c17ccc(C)c(C)c1.N14CCN5CC1.C34=O.C57=O.CC6.O36 |
12101 | CCOC(=O)N1CCN(C(=O)c2ccc(OCC)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][P] | N14CCN5CC1.c19ccc8cc1.C34=O.C59=O.CC6.O36.O78.C7C |
12104 | COc1cccc(-c2ncnn2-c2ccc(Cl)cc2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][O][C] | c13cccc6c14.c15ccc(Cl)cc1.c16ncnn15.CO3.O4C |
12105 | CCc1nc2ccccc2n1CC(O)COCC1CC=CCC1 | [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][C][C][Ring1][=Branch1] | c16nc2ccccc2n15.C17CC=CCC1.C5C(O)C3.CC6.O34.C47 |
12106 | CC(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][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] | c15ccccc17.N14CCN6CC1.c16ccc(F)cc1.CC3=O.C47=O.N35 |
12107 | CCOC(=O)N1CCN(C(=O)c2ccccc2NC(C)=O)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][C] | N14CCN5CC1.c19ccccc18.C34=O.C59=O.C6(C)=O.CC7.O37.N68 |
12108 | CCOC(=O)N1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | N14CCN5CC1.c19ccc8cc1.C34=O.C59=O.C6(C)=O.CC7.O37.N68 |
12109 | CCOc1ccc(C(=O)Nc2nccs2)cc1OCC | [C][C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][O][C][C] | c16ccc9cc17.c18nccs1.C39=O.CC4.O46.N38.O57.C5C |
12110 | Cc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1 | [C][C][=N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S][S][Ring2][Ring1][Ring1] | Cc1nc2ccc5cc2s1.c16ccc(F)cc1.C46=O.N45 |
12112 | C=CCn1ncc(Cc2cnn(CC=C)c2C)c1C | [C][=C][C][N][N][=C][C][Branch1][#C][C][C][C][=N][N][Branch1][Ring2][C][C][=C][C][=Ring1][Branch2][C][=C][Ring1][#C][C] | n13ncc5c1C.c16cnn4c1C.C=CC3.C4C=C.C56 |
12113 | Cc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc6n1.c15ccc(F)cc1.C4C3=O.S46.N35 |
12114 | Cc1cc(C)nc(SCC(=O)Nc2ccccc2F)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc6n1.c15ccccc1F.C4C3=O.S46.N35 |
12115 | CCOC(=O)CSc1nnc2c3ccccc3n(CC)c2n1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][Ring1][O][=N][Ring1][#C] | c18nnc2c3ccccc3n7c2n1.C4(=O)C6.CC5.O45.S68.C7C |
12116 | CC(C)c1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][S][Ring2][Ring1][Ring1] | c18nc2ccccc2[nH]1.c17nnc6s1.C4(=O)C5.CC7C.N46.S58 |
12117 | O=C(CSc1ccccn1)Nc1nnc(-c2ccccc2)s1 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | c16ccccn1.c15nnc7s1.c17ccccc1.O=C3C4.S46.N35 |
12118 | CC1=C(C(=O)OCC(F)(F)F)C(c2cccc(O)c2)NC(=O)N1 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] | CC1=C(C3=O)C5NC(=O)N1.c15cccc(O)c1.C4C(F)(F)F.O34 |
12122 | Cc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16cc(=O)[nH]c2ccccc12.Cc1ccc5cc1.C46=O.N45 |
12125 | COc1cc(C)nc(N(C)S(=O)(=O)c2ccc(C)cc2)n1 | [C][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | S4(=O)(=O)c1ccc(C)cc1.c13cc(C)nc5n1.N45C.CO3 |
12126 | COc1nc(N(C)S(=O)(=O)c2ccc(C)cc2)nc(C)c1Cl | [C][O][C][=N][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][Cl] | S4(=O)(=O)c1ccc(C)cc1.c13nc5nc(C)c1Cl.N45C.CO3 |
12127 | COC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 | [C][O][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#C][N][=Ring2][Ring1][C] | c15cc2nc7cc6n2n1.c17cccs1.C6(F)(F)F.C45=O.CO4 |
12128 | Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccco1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc5nn14.c16ccco1.C5(F)(F)F.C4C2=O.N23.C36 |
12131 | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCCC1 | [C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Cc1c(Cl)c4nn13.N12CCCCC1.C4(F)(F)F.C3C2=O |
12132 | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1cccs1 | [C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1c(Cl)c5nn14.c16cccs1.C5(F)(F)F.C4C2=O.N23.C36 |
12133 | Cc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)no1 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=N][O][Ring2][Ring1][Ring2] | n15nc6c(Cl)c1C.Cc1cc4no1.C3(=O)C5.C6(F)(F)F.N34 |
12134 | Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(N)=O)c3n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16cc5n2ncc4c2n1.Cc1ccc6cc1.C5(F)(F)F.C4(N)=O |
12135 | CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)NC(=O)N1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] | CC1=C(C3=O)C5NC(=O)N1.c14ccccc1.c15ccccc1.N34 |
12136 | COc1ccccc1NC(=O)CSc1nc2ccccc2o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17nc2ccccc2o1.c14ccccc16.C3(=O)C5.CO4.N36.S57 |
12137 | NC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2o1 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17nc2ccccc2o1.c16ccccc15.C3(=O)C4.NC6=O.N35.S47 |
12140 | NS(=O)(=O)c1ccc(NC(=O)CSc2ccccn2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | NS(=O)(=O)c1ccc5cc1.c16ccccn1.C3(=O)C4.N35.S46 |
12141 | COc1ccc(CNC(=O)CSc2ccccn2)cc1 | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c14ccc7cc1.c18ccccn1.C3(=O)C6.CO4.C57.N35.S68 |
12143 | O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccnc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc2oc7nc2c1.c17ccncc1.c16cccnc1.O=C46.N45 |
12144 | O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccnc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc2oc7nc2c1.c17cccnc1.c16cccnc1.O=C46.N45 |
12146 | CC1CCCN(C(=O)Cn2nnc(-c3ccccc3Cl)n2)C1 | [C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N][C][Ring2][Ring1][Branch1] | CC1CCCN4C1.c16ccccc1Cl.n15nnc6n1.C4(=O)C5 |
12147 | COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccncc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] | C2(=O)C1=C(C)N(C)C(C)=C(C3=O)C14.c14ccncc1.CO2.O3C |
12148 | CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccccc2F)NC(=O)N1 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2] | CC1=C(C3=O)C5NC(=O)N1.c14ccc(C)cc1.c15ccccc1F.N34 |
12149 | CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2F)NC(=O)N1 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2] | CC1=C(C3=O)C5NC(=O)N1.c14ccccc1C.c15ccccc1F.N34 |
12150 | Cc1cc(C)nc(N2CCN(c3nc(C)cc(C)n3)CC2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring1][=C][=N][Ring2][Ring1][Branch1] | Cc1cc(C)nc4n1.c15nc(C)cc(C)n1.N14CCN5CC1 |
12151 | Cc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][S] | Cc1ccc(S3(=O)=O)cc1.c14nc(C)cs1.N34 |
12152 | CCCC(=O)Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2 | [C][C][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=C] | c16sc2c(c17)CC(C)(C)OC2.CCCC4=O.C37=O.N46.O35.C5C |
12153 | O=C(NCC1COc2ccccc2O1)c1cc2ccccc2o1 | [O][=C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C16COc2ccccc2O1.c15cc2ccccc2o1.O=C35.N34.C46 |
12154 | COc1cccc(OC)c1C(=O)Oc1cccc2ccc(C)nc12 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][O][Ring1][#Branch1] | c16cccc2ccc(C)nc12.c14cccc5c17.C37=O.CO4.O5C.O36 |
12155 | O=C(Nc1nc2c(s1)C(=O)CCC2)c1ccccc1Cl | [O][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14nc2c(s1)C(=O)CCC2.c15ccccc1Cl.O=C35.N34 |
12156 | CCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 | [C][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][Ring1][O][C][C][=C][Ring1][Branch2] | S5(=O)(=O)c1ccc2cc1.c16ccccc1.N345.CC3.C46.O2C |
12158 | COc1cccc(OC)c1C(=O)Nc1ccccc1F | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13cccc4c16.c15ccccc1F.C26=O.CO3.O4C.N25 |
12159 | CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)c(C)c2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][C] | C5CS(=O)(=O)c1ccc(C)c(C)c1.c14nnc5s1.CC3=O.N34 |
12160 | O=C(c1cccnc1)N1CCN(C(=O)c2cccc(F)c2)CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCN4CC1.c16cccc(F)c1.c15cccnc1.O=C35.C46=O |
12161 | O=C(CCC1CCCC1)N1CCN(C(=O)c2ccc(F)cc2)CC1 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCN4CC1.c15ccc(F)cc1.O=C3CC6.C16CCCC1.C45=O |
12163 | Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1] | Cc1cccc7c1.N14CCN5CC1.c18ccco1.C6C4=O.C58=O.O67 |
12164 | COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | c15ccccc16.N13CCN4CC1.c17ccc(F)cc1.C36=O.C47=O.CO5 |
12165 | COc1ccccc1C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C] | c15ccccc16.N13CCN4CC1.c17cccc(F)c1.C36=O.C47=O.CO5 |
12166 | COc1ccccc1C(=O)N1CCN(C(=O)c2ccccc2F)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | c15ccccc16.N13CCN4CC1.c17ccccc1F.C36=O.C47=O.CO5 |
12167 | Cc1cccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1] | Cc1cccc7c1.N14CCN5CC1.c18cccs1.C6C4=O.C58=O.O67 |
12168 | COc1ccc2c(c1OC)C(=O)OC2Nc1cccc(Cl)c1 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13ccc2c(c14)C(=O)OC2N5.c15cccc(Cl)c1.CO3.O4C |
12169 | CC(=O)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccccc1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.N13CCN4C15.c15ccccc1.CC3=O |
12171 | CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccccc1 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.N13CCN4C15.c15ccccc1.CCC3=O |
12173 | CC(=O)Nc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][P] | c16c[nH]c(=O)[nH]c1=O.c15ccc7cc1.CC3=O.C47=O.N35.N46 |
12174 | CC(=O)Oc1cccc(C(=O)Nc2nccs2)c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c15cccc7c1.c16nccs1.CC3=O.C47=O.O35.N46 |
12175 | CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][P] | c16c[nH]c(=O)[nH]c1=O.c15ccc7cc1.CC(C)(C)C3=O.C47=O.N35.N46 |
12176 | CC(=O)Oc1ccc(C(=O)Nc2cc(C)on2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc7cc1.c16cc(C)on1.CC3=O.C47=O.O35.N46 |
12177 | COc1cc(C(=O)Nc2nc3ccccc3s2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c15cc9cc6c17.c18nc2ccccc2s1.C49=O.CO5.N48.O6C.O7C |
12178 | O=C(Nc1nccs1)c1cccc(NC(=O)c2cnccn2)c1 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C] | c18cccc6c1.c17cnccn1.c15nccs1.O=C38.C47=O.N35.N46 |
12179 | Cc1cc(C)nc(NC2=NCC(=O)N2c2ccccc2C)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][N][C][=N][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | Cc1cc(C)nc3n1.N3C1=NCC(=O)N14.c14ccccc1C |
12180 | COc1ccc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | c13ccc6cc14.N16C(=O)CN=C1N5.c15nc(C)cc(C)n1.CO3.O4C |
12181 | Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc(F)cc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=N][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc(C)nc3n1.N3C1=NCC(=O)N14.c14ccc(F)cc1 |
12182 | CCc1ccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][C][O][=C][N][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c14nc(C)cc(C)n1.c15ccc6cc1.n16c(O)cnc13.CC5.N34 |
12183 | CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)NC(=O)N1 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2] | CC1=C(C3=O)C5NC(=O)N1.c15ccccc1Cl.C4(C)C.O34 |
12184 | Cc1cc(C)n(-c2nnc3c4ccccc4n(C)c3n2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][#Branch2][=N][Ring1][=C][N][=Ring2][Ring1][Ring2] | c15nnc2c3ccccc3n(C)c2n1.Cc1cc(C)n5n1 |
12185 | CC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1 | [C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.c17cccs1.C4(=O)C7.CC3=O.N35.N46 |
12187 | Cc1noc(-c2cc(Br)cc(Br)c2O)n1 | [C][C][=N][O][C][Branch1][S][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O][=N][Ring1][=C] | c13cc(Br)cc(Br)c1O.Cc1noc3n1 |
12188 | COC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C] | n16c(C)nc2ccccc2c1=O.c15ccc6cc1.C45=O.CO4 |
12190 | CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCCC3 | [C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=C][=O][C][C][C][C][Ring1][=Branch2] | n15c6nc2sc3c(c2c1=O)CCCC3.C4C(N)=O.CC5.S46 |
12191 | CCOC(=O)c1c(NC(C)=O)sc2c1CC(C)(C)OC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][=C][Ring1][=Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2] | c17c6sc2c1CC(C)(C)OC2.C37=O.C4(C)=O.CC5.O35.N46 |
12192 | CCCC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring1][P] | N14CCN(C2=NS(=O)(=O)c3ccccc32)CC1.CCCC4=O |
12195 | Brc1ccc(NCc2cccnc2)cc1 | [Br][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C] | Brc1ccc4cc1.c15cccnc1.N34.C35 |
12196 | Cc1cc2ncn(S(=O)(=O)N(C)C)c2cc1C | [C][C][=C][C][N][=C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Ring1][O][C][=C][Ring1][#C][C] | Cc1cc2ncn(S(=O)(=O)N(C)C)c2cc1C |
12197 | CCC(=O)Nc1nc(C)cc(SCC(=O)OC)n1 | [C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][=Branch2][S][C][C][=Branch1][C][=O][O][C][=N][Ring1][=N] | c15nc6cc(C)n1.CCC3=O.C4C2=O.N35.S46.O2C |
12198 | COC(=O)CSc1cc(C)nc(NC(C)=O)n1 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=N][Ring1][O] | c16cc(C)nc5n1.C2(=O)C4.C3(C)=O.CO2.S46.N35 |
12199 | CCOC(=O)CSc1cc(C)nc(NC(C)=O)n1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=N][Ring1][O] | c17cc(C)nc6n1.C2(=O)C5.C3(C)=O.CC4.O24.S57.N36 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.