ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
5095 | Cc1cc(OCC(=O)n2cnnc2N)cc(C)c1Cl | [C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Ring1][Branch1][N][=C][C][Branch1][C][C][=C][Ring1][P][Cl] | Cc1cc4cc(C)c1Cl.C3C(=O)n1cnnc1N.O34 |
5096 | Nc1nncn1C(=O)COc1ccc(Br)cc1Cl | [N][C][=N][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] | Nc1nncn1C(=O)C2.c13ccc(Br)cc1Cl.O23 |
5097 | CCOC(=O)CCc1c(C)c2ccc(O)cc2oc1=O | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O] | c15c(C)c2ccc(O)cc2oc1=O.C3(=O)CC5.CC4.O34 |
5098 | Cc1cc(OC(=O)C2CC2)c2c3c(c(=O)oc2c1)CCC3 | [C][C][=C][C][Branch1][O][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][P][C][C][C][Ring1][#Branch2] | Cc1cc5c2c3c(c(=O)oc2c1)CCC3.C46=O.C16CC1.O45 |
5099 | CCOC(=O)COc1nc(OC)nc(N2CCOCC2)n1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=C] | c16nc7nc8n1.N18CCOCC1.C3(=O)C5.CC4.O34.O56.O7C |
5100 | Cc1cccc(NC(=O)c2nc[nH]c2C(=O)Nc2cccc(C)c2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2] | Cc1cccc5c1.c16cccc(C)c1.c17nc[nH]c18.C37=O.C48=O.N35.N46 |
5101 | COC(=O)CS(=O)(=O)c1cc(C)c(Cl)cc1Cl | [C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | C2(=O)CS(=O)(=O)c1cc(C)c(Cl)cc1Cl.CO2 |
5102 | COC(=O)CS(=O)(=O)c1cc(C)c(Cl)cc1C | [C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C] | C2(=O)CS(=O)(=O)c1cc(C)c(Cl)cc1C.CO2 |
5103 | O=C(NCC1CC1)c1cccnc1Oc1ccccc1 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccnc13.c14ccccc1.O=C26.C17CC1.N25.C57.O34 |
5105 | Cc1nn(-c2ccccc2)nc1C(=O)NCC1CC1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1] | Cc1nn7nc15.c17ccccc1.C35=O.C16CC1.N34.C46 |
5106 | COC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][P][Ring1][#Branch1] | c14c(C)n5c2ccc(O)cc12.c16ccco1.C34=O.CO3.C56 |
5109 | COC(=O)c1sccc1OC(=O)c1nn(-c2ccccc2)nc1C | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C] | c17nn8nc1C.c16sccc15.c18ccccc1.C36=O.C47=O.CO3.O45 |
5110 | Cc1cc(C)n(-c2ccc(N3CCOCC3)nn2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=N][Ring1][N][N][=Ring2][Ring1][C] | Cc1cc(C)n5n1.c15ccc4nn1.N14CCOCC1 |
5111 | COc1ccccc1-n1c(=O)c2c3c(sc2n2cnnc12)CCC3 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=C][S][C][=Ring1][Branch1][N][C][=N][N][=C][Ring1][=N][Ring1][Branch1][C][C][C][Ring1][N] | n15c(=O)c2c3c(sc2n2cnnc12)CCC3.c14ccccc15.CO4 |
5112 | O=C(c1c2c(nc3ccccc13)CCCC2)N1CCOCC1 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | c15c2c(nc3ccccc13)CCCC2.N14CCOCC1.O=C45 |
5113 | Cc1nn(-c2ccccc2)c2oc(=O)c(Cl)c(C)c12 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][C][C][Ring2][Ring1][C][=Ring1][=Branch2] | Cc1nn3c2oc(=O)c(Cl)c(C)c12.c13ccccc1 |
5114 | Brc1cccc(-c2nc(-c3ccccn3)no2)c1 | [Br][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][P] | Brc1cccc5c1.c15nc4no1.c14ccccn1 |
5115 | Brc1ccc(-c2nc(-c3ccccn3)no2)cc1 | [Br][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring1][P] | Brc1ccc5cc1.c15nc4no1.c14ccccn1 |
5116 | COc1ccccc1-c1nc(-c2cccnc2)no1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O] | c13ccccc14.c14nc5no1.c15cccnc1.CO3 |
5117 | Cc1cc(C)n(-c2ccc(N3CCC(C)CC3)nn2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][=N][Ring1][=N][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n5n1.c15ccc4nn1.N14CCC(C)CC1 |
5118 | Cc1cc(C)n(-c2ccc(N3CC(C)OC(C)C3)nn2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][N][=N][Ring1][=C][N][=Ring2][Ring1][Ring2] | N14CC(C)OC(C)C1.Cc1cc(C)n5n1.c15ccc4nn1 |
5119 | COC(=O)c1c(NC(=O)CSc2ccccc2)sc(C)c1C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][C][=C][Ring1][P][C] | c17c6sc(C)c1C.c18ccccc1.C4(=O)C5.C37=O.CO3.N46.S58 |
5120 | Fc1ccccc1N1CCN(c2nnnn2-c2ccccc2)CC1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | Fc1ccccc14.N14CCN3CC1.c13nnnn15.c15ccccc1 |
5121 | Cc1cc(C)n(-c2ccc(Sc3ccccn3)nn2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=N][Ring1][=N][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n4n1.c14ccc5nn1.c16ccccn1.S56 |
5122 | Cc1ccc(-c2nc(-c3ccncc3)no2)c(Cl)c1 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | Cc1ccc4c(Cl)c1.c14nc5no1.c15ccncc1 |
5123 | CC1CCN(C(=O)CSc2nnc3sc4ccccc4n23)CC1 | [C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch1] | c17nnc2sc3ccccc3n12.CC1CCN5CC1.C5(=O)C6.S67 |
5124 | Cc1sc2ncnc(SCC(=O)N3CCC(C)CC3)c2c1C | [C][C][S][C][=N][C][=N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C] | Cc1sc2ncnc6c2c1C.N14CCC(C)CC1.C5C4=O.S56 |
5125 | CC1CCN(C(=O)CSc2nnnn2-c2ccccc2)CC1 | [C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | CC1CCN3CC1.c16nnnn15.c15ccccc1.C3(=O)C4.S46 |
5126 | Cn1cc(C(=O)Nc2ccc(F)c(Cl)c2)c(N)n1 | [C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][N][=N][Ring1][P] | c14ccc(F)c(Cl)c1.Cn1cc5c(N)n1.C35=O.N34 |
5127 | COc1ccc(-c2noc(-c3cc(OC)c(OC)c(OC)c3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c19cc5c6c7c1.c14ccc8cc1.c18noc9n1.CO4.O5C.O6C.O7C |
5128 | COc1cc(-c2nc(-c3ccncc3)no2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc7cc5c16.c17nc8no1.c18ccncc1.CO4.O5C.O6C |
5129 | COc1cc(-c2nc(-c3ccccn3)no2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc8cc5c16.c18nc7no1.c17ccccn1.CO4.O5C.O6C |
5130 | CCOC(=O)c1cnn(-c2ncnc3sc(C)c(C)c23)c1N | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][=Ring1][S][N] | c17ncnc2sc(C)c(C)c12.c16cnn7c1N.C46=O.CC5.O45 |
5131 | Cc1cc(N)n(-c2ncnc3sc(C)c(C)c23)n1 | [C][C][C][=C][Branch1][C][N][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][N][=Ring1][P] | c14ncnc2sc(C)c(C)c12.Cc1cc(N)n4n1 |
5132 | c1ccc(CCCc2nc(-c3cccnc3)no2)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c1ccc5cc1.c14nc6no1.c16cccnc1.C5CC4 |
5133 | N#Cc1cnn(-c2ncnc3sc(-c4ccccc4)cc23)c1N | [N][#C][C][C][=N][N][Branch2][Ring1][Branch2][C][=N][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=Ring1][O][C][=Ring2][Ring1][Ring2][N] | c15ncnc2sc6cc12.N#Cc1cnn5c1N.c16ccccc1 |
5134 | CC(=O)Nc1ccc(Oc2ncnc3sc(C)c(C)c23)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c15ncnc2sc(C)c(C)c12.c17ccc6cc1.CC4=O.N47.O56 |
5135 | CC(=O)Nc1ccc(Oc2nc(C)nc3sc4c(c23)CCC4)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=N][C][Branch1][C][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16nc(C)nc2sc3c(c12)CCC3.c18ccc7cc1.CC5=O.N58.O67 |
5136 | Cc1cc(C)c(C#N)c(SCc2cn3cccnc3n2)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][S][S][C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][=N][Ring2][Ring1][Ring2] | Cc1cc(C)c(C#N)c6n1.c15cn2cccnc2n1.S46.C45 |
5137 | CC(=O)Nc1cccc(Oc2ncnc3sc4c(c23)CCC4)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c16ncnc2sc3c(c12)CCC3.c18cccc7c1.CC5=O.N58.O67 |
5138 | O=S(=O)(Cc1ccc2c(c1)OCO2)c1ccc2ccccc2c1 | [O][=S][=Branch1][C][=O][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | O=S(=O)(C3)c1ccc2ccccc2c1.c13ccc2c(c1)OCO2 |
5139 | COc1cc(C(=O)Nc2cccc(C)n2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14cc8cc5c16.c17cccc(C)n1.C38=O.CO4.N37.O5C.O6C |
5141 | NC(=O)Cc1nc(-c2cc3ccccc3oc2=O)cs1 | [N][C][=Branch1][C][=O][C][C][=N][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][S][Ring1][S] | c15cc2ccccc2oc1=O.c14nc5cs1.NC(=O)C4 |
5144 | COC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCCC2 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][C][C][Ring1][=Branch1] | c17c5sc2c1CCCC2.C16CCCO1.C37=O.C46=O.CO3.N45 |
5145 | COC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1OC | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | C3(=O)C1=C(C)Nc2ncnn2C1c1ccccc14.CO3.O4C |
5146 | CCOC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][C][Ring1][Branch1] | c18c6sc2c1CCC2.C17CCCO1.C38=O.C47=O.CC5.O35.N46 |
5147 | O=C1OC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 | [O][=C][O][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | O=C1OC(N3)c2ccccc21.S3(=O)(=O)c1ccc(Cl)cc1 |
5149 | O=C1OC(Nc2ccc(F)c(F)c2)c2ccccc21 | [O][=C][O][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | O=C1OC(N3)c2ccccc21.c13ccc(F)c(F)c1 |
5151 | CC(=O)c1ccc(NC2OC(=O)c3ccccc32)cc1 | [C][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.CC5=O |
5152 | COC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCCO1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1] | c17cc8sc15.c18ccccc1.C16CCCO1.C37=O.C46=O.CO3.N45 |
5153 | Cc1sc2ncnc(N3CCOCC3)c2c1-c1ccccc1 | [C][C][S][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1sc2ncnc4c2c15.N14CCOCC1.c15ccccc1 |
5154 | CCOc1ccccc1NC(=O)CSc1nnc2ccccn12 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c18nnc2ccccn12.c15ccccc17.C3(=O)C6.CC4.O45.N37.S68 |
5155 | O=c1c2cc(-c3ccccc3)sc2ncn1-n1cccc1 | [O][=C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][N][=C][N][Ring1][#C][N][C][=C][C][=C][Ring1][Branch1] | O=c1c2cc4sc2ncn1-n1cccc1.c14ccccc1 |
5156 | COC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][C][Ring1][Branch1] | c17c5sc2c1CCC2.C16CCCO1.C37=O.C46=O.CO3.N45 |
5157 | COC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cccnc1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16cc8sc15.c18ccccc1.c17cccnc1.C36=O.C47=O.CO3.N45 |
5158 | Cc1ccc(-c2nnn(CC(=O)NCCc3ccccc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][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][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c18nnn6n1.c17ccccc1.C6C4=O.C5C7.N45 |
5159 | Cc1sc2nc3ccc(N4CCCCC4)nn3c(=O)c2c1C | [C][C][S][C][N][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Ring1][N][C][=Branch1][C][=O][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C] | Cc1sc2nc3ccc5nn3c(=O)c2c1C.N15CCCCC1 |
5160 | Cc1cc(NCC2CCCO2)n2c(nc3ccccc32)c1C#N | [C][C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][Ring2][C][#N] | Cc1cc5n2c(nc3ccccc32)c1C#N.C16CCCO1.N45.C46 |
5161 | O=C(CSc1nnc2sc3ccccc3n12)N1CCCCC1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1] | c16nnc2sc3ccccc3n12.N14CCCCC1.O=C4C5.S56 |
5162 | CCCc1cc(=O)oc2c1c(C)nn2-c1ccccc1 | [C][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cc(=O)oc2c1c(C)nn24.c14ccccc1.CCC3 |
5163 | Cc1cc(C)n2nc(S(=O)(=O)N(C)Cc3ccccc3)nc2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n2nc(S5(=O)=O)nc2n1.c16ccccc1.N45C.C46 |
5164 | CC1CCc2c(sc3ncn(-n4cccc4)c(=O)c23)C1 | [C][C][C][C][C][=C][Branch2][Ring1][Branch2][S][C][N][=C][N][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][#C][=Ring1][N][C][Ring2][Ring1][Ring1] | CC1CCc2c(sc3ncn(-n4cccc4)c(=O)c23)C1 |
5165 | Cc1nc2sc3c(=O)[nH]nnc3c2c(C)c1Cl | [C][C][=N][C][S][C][C][=Branch1][C][=O][NH1][N][=N][C][=Ring1][#Branch1][C][=Ring1][#Branch2][C][Branch1][C][C][=C][Ring1][#C][Cl] | Cc1nc2sc3c(=O)[nH]nnc3c2c(C)c1Cl |
5166 | COc1cccc(NC(=O)CSc2nnnn2-c2ccccc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c14cccc6c1.c18nnnn17.c17ccccc1.C3(=O)C5.CO4.N36.S58 |
5167 | Cc1nc2scc(-c3cccs3)c2c(=O)n1N | [C][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][#C][N] | Cc1nc2scc4c2c(=O)n1N.c14cccs1 |
5168 | CCOc1ccc(CCNC(N)=O)cc1OCC | [C][C][O][C][=C][C][=C][Branch1][=Branch2][C][C][N][C][Branch1][C][N][=O][C][=C][Ring1][N][O][C][C] | c15ccc8cc16.C8C7.C2(N)=O.CC3.O35.N27.O46.C4C |
5169 | Cc1nc2scc(-c3cccs3)c2c(=O)n1-n1cccc1 | [C][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][#C][N][C][=C][C][=C][Ring1][Branch1] | Cc1nc2scc4c2c(=O)n1-n1cccc1.c14cccs1 |
5171 | Cc1nnc2c3ccccc3c(-c3cccs3)nn12 | [C][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring2][Ring1][C][Ring1][#C] | Cc1nnc2c3ccccc3c4nn12.c14cccs1 |
5172 | Cc1[nH]c2cccc3c2c1CCN1C(=O)OC(C)(C)C31C | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=N][Ring1][Branch2][C] | Cc1[nH]c2cccc3c2c1CCN1C(=O)OC(C)(C)C31C |
5173 | Cc1sc2ncn3nnnc3c2c1-c1ccccc1 | [C][C][S][C][N][=C][N][N][=N][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1sc2ncn3nnnc3c2c14.c14ccccc1 |
5174 | CC(C)n1c(Oc2ccc(F)cc2)nc2c(=O)n(C)c(=O)n(C)c21 | [C][C][Branch1][C][C][N][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][Ring2][Ring1][Branch1] | n15c3nc2c(=O)n(C)c(=O)n(C)c21.c14ccc(F)cc1.CC5C.O34 |
5176 | Cc1ccc(OCC(=O)n2cnnc2N)c(Br)c1 | [C][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Ring1][Branch1][N][C][Branch1][C][Br][=C][Ring1][P] | C3C(=O)n1cnnc1N.Cc1ccc4c(Br)c1.O34 |
5177 | Cc1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][=Ring1][S] | c13ccc(S(N)(=O)=O)cc1.Cc1cc(C)n3n1 |
5178 | CSc1ccc(Cl)c(C(=O)Nc2cccc(C)n2)c1 | [C][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][Ring1][P] | c16ccc(Cl)c5c1.c14cccc(C)n1.C35=O.CS6.N34 |
5181 | Cc1cc(NC(=O)CNC(=O)c2ccccc2)no1 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][C] | Cc1cc6no1.c17ccccc1.C3(=O)C5.C47=O.N36.N45 |
5183 | C=CCN1C(=O)C2(NC(=O)c3c(sc(C)c3C)N2)c2ccccc21 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | C=CCN1C(=O)C2(NC(=O)c3c(sc(C)c3C)N2)c2ccccc21 |
5186 | COC(=O)c1ccc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring2] | n16cnc2c1c(=O)n(C)c(=O)n2C.c15ccc7cc1.C45=O.CO4.C67 |
5189 | Clc1ccc(-n2nnnc2-c2cccnc2)c(Cl)c1 | [Cl][C][=C][C][=C][Branch1][S][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | Clc1ccc3c(Cl)c1.n13nnnc14.c14cccnc1 |
5190 | O=C(Nc1ccc(O)cc1)c1scc2c1CCCC2 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][S][C][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15scc2c1CCCC2.c14ccc(O)cc1.O=C35.N34 |
5191 | O=C(Nc1ccc(Cl)cc1Cl)c1cnccn1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][N][=C][C][=N][Ring1][=Branch1] | c13ccc(Cl)cc1Cl.c14cnccn1.O=C24.N23 |
5192 | O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(Cl)cc1 | [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][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n15c(=O)sc2ccccc21.c14ccc(Cl)cc1.O=C3C5.N34 |
5193 | Cc1ccccc1NC(=O)Cn1c(=O)sc2ccccc21 | [C][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] | n15c(=O)sc2ccccc21.Cc1ccccc14.C3(=O)C5.N34 |
5194 | Cc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1C | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C] | c16nn(C)c(=O)c2ccccc12.Cc1ccc5cc1C.C4(=O)C6.N45 |
5195 | COc1cc(NC(=O)c2ccc(F)cc2)cc(-n2cnnn2)c1 | [C][O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c14cc5cc7c1.c16ccc(F)cc1.n17cnnn1.C36=O.CO4.N35 |
5196 | C=C(C)c1ccccc1NC(=O)Cn1c(=O)sc2ccccc21 | [C][=C][Branch1][C][C][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] | n15c(=O)sc2ccccc21.C=C(C)c1ccccc14.C3(=O)C5.N34 |
5197 | NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCC3 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=Ring1][#C][N][C][C][C][Ring1][#C] | c15sc2nc3c(c6c2c1N)CCC3.c16cccnc1.NC5=O |
5198 | Cc1nn(-c2ccccc2)c2oc(=O)cc(C(F)(F)F)c12 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=Ring1][O] | Cc1nn4c2oc(=O)cc3c12.c14ccccc1.C3(F)(F)F |
5199 | Clc1ccc(-c2nnnn2-c2cnccn2)cc1 | [Cl][C][=C][C][=C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | Clc1ccc4cc1.c14nnnn13.c13cnccn1 |
5200 | COc1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13ccc6cc14.c15cccnc1.C6(F)(F)F.C25=O.CO3.N24 |
5202 | O=C(NS(=O)(=O)c1ccccc1)c1ccccc1Cl | [O][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | S3(=O)(=O)c1ccccc1.c14ccccc1Cl.O=C24.N23 |
5204 | O=C(c1ccncc1)N1CCN(C(=O)c2ccncc2)CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N13CCN4CC1.c15ccncc1.c16ccncc1.O=C35.C46=O |
5207 | CCOC(=O)c1c(NC(=O)C2CCCC2)sc(C(C)=O)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][S][C] | c19c6sc7c1C.C18CCCC1.C39=O.C48=O.C7(C)=O.CC5.O35.N46 |
5209 | COc1cc(C(=O)Nc2ccc(O)cc2C)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc8cc5c16.c17ccc(O)cc1C.C38=O.CO4.N37.O5C.O6C |
5210 | COc1cccc(-c2nnc(-c3ccccc3N)o2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O][Ring1][N][=C][Ring2][Ring1][C] | c14cccc5c1.c16ccccc1N.c15nnc6o1.CO4 |
5211 | Cc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)n1 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring1][S] | Cc1ccc(=O)n3n1.c14ccc(Cl)c(Cl)c1.C34 |
5212 | O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCCCC1 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | N14CCCCS1(=O)=O.c15ccc4cc1.N13CCCCC1.O=C35 |
5214 | Cc1cc(O)cc(C)c1NC(=O)c1ccccc1Br | [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | Cc1cc(O)cc(C)c13.c14ccccc1Br.C24=O.N23 |
5215 | Nc1cc(N)nc(SCc2nc(-c3ccccc3)no2)n1 | [N][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][Ring2][S][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=N][Ring2][Ring1][Ring2] | Nc1cc(N)nc6n1.c15nc7no1.c17ccccc1.S46.C45 |
5216 | COc1cc(C(=O)Nc2c(C)cc(O)cc2C)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc8cc5c16.c17c(C)cc(O)cc1C.C38=O.CO4.N37.O5C.O6C |
5217 | Cc1nn(-c2ccccc2)nc1C(=O)Oc1ccc(CC#N)cc1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2] | Cc1nn7nc15.c14ccc6cc1.c17ccccc1.C35=O.C6C#N.O34 |
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