ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
33107 | COc1nc(C)ccc1-c1noc(-c2ccccc2C)n1 | [C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N] | c13nc(C)ccc14.c15ccccc1C.c14noc5n1.CO3 |
33108 | COc1ccccc1-c1nc(-c2ccc(C)nc2OC)no1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][O][C][=N][O][Ring1][=C] | c16ccc(C)nc13.c14ccccc15.c15nc6no1.CO4.O3C |
33109 | COc1ccc(-c2nc(-c3ccc(C)nc3OC)no2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][O][C][=N][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c17ccc(C)nc14.c15ccc6cc1.c16nc7no1.CO5.O4C |
33110 | COc1cccc(-c2nc(-c3ccc(C)nc3OC)no2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][O][C][=N][O][Ring1][=C][=C][Ring2][Ring1][Ring2] | c17ccc(C)nc14.c15cccc6c1.c16nc7no1.CO5.O4C |
33111 | COc1nc(C)ccc1-c1noc(-c2ccccc2)n1 | [C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c13nc(C)ccc14.c14noc5n1.c15ccccc1.CO3 |
33112 | COc1nc(C)ccc1-c1noc(COc2ccccc2)n1 | [C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N] | c14nc(C)ccc17.c17noc6n1.c15ccccc1.CO4.C36.O35 |
33113 | COc1nc(C)ccc1-c1noc(-c2ccccn2)n1 | [C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O] | c13nc(C)ccc15.c15noc4n1.c14ccccn1.CO3 |
33114 | COCc1nc(-c2ccc(-c3ccc(C)cc3)nc2OC)no1 | [C][O][C][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][O][C][=N][O][Ring2][Ring1][Ring2] | c17ccc8nc15.c18ccc(C)cc1.c16nc7no1.CO4.C46.O5C |
33115 | COc1nc(-c2ccc(C)cc2)ccc1-c1noc(C)n1 | [C][O][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | c13nc4ccc15.c14ccc(C)cc1.c15noc(C)n1.CO3 |
33116 | COCc1nc(-c2ccc(-c3ccccc3)nc2OC)no1 | [C][O][C][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][O][C][=N][O][Ring2][Ring1][Ring1] | c17ccc8nc15.c16nc7no1.c18ccccc1.CO4.C46.O5C |
33117 | CCOc1nc(-c2ccccc2)ccc1-c1noc(COC)n1 | [C][C][O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=N][O][C][Branch1][Ring2][C][O][C][=N][Ring1][Branch2] | c15nc7ccc18.c17ccccc1.c18noc6n1.CC3.O35.C46.O4C |
33118 | CCOc1nc(-c2cccc(OC)c2)ccc1-c1noc(C)n1 | [C][C][O][C][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][=C][Ring1][=C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | c14nc6ccc17.c16cccc5c1.c17noc(C)n1.CC3.O34.O5C |
33119 | CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(C)n1 | [C][C][O][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][=C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | c14nc6ccc17.c16ccc5cc1.c17noc(C)n1.CC3.O34.O5C |
33120 | CCOc1nc(C)ccc1-c1noc(-c2ccccc2)n1 | [C][C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c14nc(C)ccc15.c15noc6n1.c16ccccc1.CC3.O34 |
33121 | CCOc1nc(C)ccc1-c1noc(-c2ccc(F)cc2)n1 | [C][C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N] | c14nc(C)ccc15.c16ccc(F)cc1.c15noc6n1.CC3.O34 |
33122 | CCOc1nc(C)ccc1-c1noc(-c2ccccc2F)n1 | [C][C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N] | c14nc(C)ccc15.c16ccccc1F.c15noc6n1.CC3.O34 |
33123 | CCOc1nc(-c2ccccc2)ccc1-c1noc(C)n1 | [C][C][O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | c14nc5ccc16.c15ccccc1.c16noc(C)n1.CC3.O34 |
33124 | CCOc1nc(C)ccc1-c1noc(-c2cccnc2)n1 | [C][C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O] | c14nc(C)ccc15.c15noc6n1.c16cccnc1.CC3.O34 |
33125 | CCOc1nc(C)ccc1-c1noc(-c2cccc(OC)c2)n1 | [C][C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][Ring1][=N] | c14nc(C)ccc16.c17cccc5c1.c16noc7n1.CC3.O34.O5C |
33126 | CCOc1nc(C)ccc1-c1noc(-c2ccccc2OC)n1 | [C][C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][Ring1][=N] | c14nc(C)ccc16.c17ccccc15.c16noc7n1.CC3.O34.O5C |
33128 | CCOc1nc(C)ccc1-c1noc(-c2ccccn2)n1 | [C][C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O] | c14nc(C)ccc16.c16noc5n1.c15ccccn1.CC3.O34 |
33129 | CCc1cc2c(=O)n(CCO)c(CC)nc2s1 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][Branch1][Ring1][C][C][=N][C][=Ring1][N][S][Ring1][#C] | c14cc2c(=O)n3c5nc2s1.C3CO.CC4.C5C |
33130 | CC(C)C(=O)Nc1ccc(NCc2cccs2)cc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=N] | c15ccc6cc1.CC(C)C3=O.c17cccs1.N35.N46.C47 |
33131 | Clc1cccc(Cl)c1NCc1cccnc1 | [Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Clc1cccc(Cl)c13.c14cccnc1.N23.C24 |
33132 | CC(C)C(=O)Nc1sc2c(c1C(=O)Nc1cccnc1)CCCC2 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][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] | c15sc2c(c17)CCCC2.c16cccnc1.CC(C)C3=O.C47=O.N35.N46 |
33133 | CN(C(=O)CSc1nccn1C)c1ccccc1 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nccn1C.c14ccccc1.C2(=O)C3.CN24.S35 |
33134 | COc1c(Cl)cc(Cl)cc1CNn1cnnc1 | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][N][N][C][=N][N][=C][Ring1][Branch1] | c12c3cc(Cl)cc1Cl.C3Nn1cnnc1.CO2 |
33135 | COc1cccc(CO)c1OCC(=O)N1CCOCC1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14cccc6c15.N12CCOCC1.C3C2=O.CO4.C6O.O35 |
33136 | Cc1cc(C)nc(SCNC(=O)c2cccs2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][#C][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][P] | Cc1cc(C)nc5n1.c14cccs1.S5CN3.C34=O |
33137 | Cc1cc(C)nc(SCNC(=O)c2ccc(F)cc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc5n1.c14ccc(F)cc1.S5CN3.C34=O |
33140 | CCC(=O)c1ccc(OC(=O)COc2ccccc2)cc1 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc5cc1.c16ccccc1.CCC7=O.C3(=O)C4.O35.O46 |
33141 | CCOC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][C][Ring1][O] | c17nc2sc3c(c2c(=O)n1C)CCCC3.C4(=O)C6.CC5.O45.S67 |
33142 | COc1ccc2c(c1OC)C(=O)N(c1nccs1)C2 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][=C] | c13ccc2c(c14)C(=O)N5C2.c15nccs1.CO3.O4C |
33143 | Cc1cc(C)n(-c2nc3ccccc3n3cnnc23)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][=N][Ring1][Branch1][N][=Ring2][Ring1][Ring1] | c14nc2ccccc2n2cnnc12.Cc1cc(C)n4n1 |
33144 | CC(=O)c1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17ccc5cc1.c16ccc9o1.n18cc(Cl)cn1.CC7=O.C46=O.N45.C89 |
33145 | CCSc1nc(N2CCOCC2)c2ccccc2n1 | [C][C][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][S] | c15nc4c2ccccc2n1.N14CCOCC1.CC3.S35 |
33147 | CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 | [C][N][Branch1][C][C][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][=C][Ring1][=Branch1] | c13nc2c(c(=O)[nH]c(=O)n2C)n14.c15ccccc1.CN3C.C4C5 |
33148 | c1ccc2[nH]c(SCc3cn4cccnc4n3)nc2c1 | [C][=C][C][=C][NH1][C][Branch1][S][S][C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c1ccc2[nH]c7nc2c1.c16cn2cccnc2n1.S57.C56 |
33149 | COc1ccc(CNc2nc3ccccc3n2C)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C][O][C] | c17nc2ccccc2n1C.c14ccc8cc15.CO4.C68.N67.O5C |
33150 | COC(=O)c1cc2cc(Br)ccc2[nH]1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c14cc2cc(Br)ccc2[nH]1.C34=O.CO3 |
33151 | Cc1ccc(N2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][C][C][N][C][Ring1][#Branch1][=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][Branch2] | N14CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C.Cc1ccc4cc1 |
33152 | CC(=O)Nc1nc2ccccc2n1Cc1ccccc1C | [C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c14nc2ccccc2n15.c16ccccc1C.CC3=O.N34.C56 |
33153 | COc1ccc(C2N(C)c3ccccc3N2C)cc1O | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][=C][Ring1][P][O] | C15N(C)c2ccccc2N1C.c14ccc5cc1O.CO4 |
33154 | Cc1csc(NCC(=O)c2c(C)[nH]c3ccccc23)n1 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c16c(C)[nH]c2ccccc12.Cc1csc5n1.C4C6=O.N45 |
33155 | COc1ccccc1-n1cnc(N)c1C(=O)c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12ccccc15.n15cnc(N)c13.c14ccccc1.C34=O.CO2 |
33156 | COc1ccc2[nH]c(C)c(C(=O)CNc3nncs3)c2c1 | [C][O][C][=C][C][=C][NH1][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][N][C][=N][N][=C][S][Ring1][Branch1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c14ccc2[nH]c(C)c7c2c1.c16nncs1.C7(=O)C5.CO4.N56 |
33157 | COc1ccc2cnn(-c3ccccc3C)c(=O)c2c1OC | [C][O][C][=C][C][=C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][C][O][C] | c14ccc2cnn6c(=O)c2c15.c16ccccc1C.CO4.O5C |
33158 | FC(F)(F)c1nnc(-c2cccc3ccccc23)o1 | [F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring1][#C] | c15cccc2ccccc12.c14nnc5o1.FC4(F)F |
33159 | Cc1cc(Cn2ccnc2)c(C)cc1Cn1ccnc1 | [C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Branch1][C][C][C][=C][Ring1][=N][C][N][C][=C][N][=C][Ring1][Branch1] | Cc1cc5c(C)cc16.n13ccnc1.n14ccnc1.C35.C46 |
33160 | COC(=O)c1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C] | n15c(C)nc(=O)c6c1C.c14ccccc15.c16ccccc1.C34=O.CO3 |
33161 | N#CCc1nc(CSc2nc3ccccc3o2)cs1 | [N][#C][C][C][=N][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][S][Ring1][S] | c17nc2ccccc2o1.c15nc6cs1.N#CC5.C46.S47 |
33162 | CCOC(=O)c1cc2c3c(ccc2[nH]1)Oc1ccccc1S3(=O)=O | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][=Branch1][C][=O][=O] | c16cc2c3c(ccc2[nH]1)Oc1ccccc1S3(=O)=O.C46=O.CC5.O45 |
33163 | COC(=O)c1ccccc1OCc1cccc(C)n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c15ccccc14.c16cccc(C)n1.C25=O.CO2.O34.C36 |
33165 | COC(=O)c1ccc(OCc2cccc(C)n2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][#C] | c16ccc5cc1.c17cccc(C)n1.C36=O.CO3.O45.C47 |
33168 | CCOC(=O)COn1c(=O)c(=O)n(OC)c2ccccc21 | [C][C][O][C][=Branch1][C][=O][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | O5n1c(=O)c(=O)n(OC)c2ccccc21.C3(=O)C5.CC4.O34 |
33169 | CCOC(=O)c1c(N)n(C(CC)CO)c2nc3ccccc3nc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][Branch2][C][Branch1][Ring1][C][C][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch2] | c16c(N)n7c2nc3ccccc3nc12.C7(CC)CO.C46=O.CC5.O45 |
33170 | CCc1nc2sc3c(ncn4cnnc34)c2c2c1CCCC2 | [C][C][C][=N][C][S][C][=C][Branch1][N][N][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=Ring1][N][C][=C][Ring1][S][C][C][C][C][Ring1][=Branch1] | c15nc2sc3c(ncn4cnnc34)c2c2c1CCCC2.CC5 |
33171 | O=c1c2c3c(sc2nc2n1CCC2)CCCCC3 | [O][=C][C][C][=C][Branch1][#C][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][#C] | O=c1c2c3c(sc2nc2n1CCC2)CCCCC3 |
33172 | CC(=O)c1ncnn1CC(=O)c1ccc(Cl)cc1Cl | [C][C][=Branch1][C][=O][C][=N][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.c12ncnn14.C4C3=O.CC2=O |
33174 | Cc1cc(C)nc(NC2=NCC(=O)N2c2ccccc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc3n1.N3C1=NCC(=O)N14.c14ccccc1 |
33175 | O=C(Cn1cncn1)c1ccccc1Br | [O][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c12ccccc1Br.n13cncn1.O=C2C3 |
33176 | COc1ccc(-c2csc(C3CCOC(C)C3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][S][C][Branch1][N][C][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc6cc1.C15CCOC(C)C1.c16csc5n1.CO4 |
33177 | COc1ccc(-n2nnc3cnn(C)c3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][N][=N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P] | n15nnc2cnn(C)c2c1=O.c14ccc5cc1.CO4 |
33178 | COc1ccc2c(c1OC)C(=O)OC2Nc1cccc(F)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][F][=C][Ring1][#Branch1] | c13ccc2c(c14)C(=O)OC2N5.c15cccc(F)c1.CO3.O4C |
33179 | Cc1ccc(NC(=O)CCC(=O)N2CCc3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | N15CCc2ccccc21.Cc1ccc6cc1.C4(=O)CCC5=O.N46 |
33180 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)NC(=O)NC14.c14ccc(Br)cc1.CC3.O23 |
33182 | N#Cc1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 | [N][#C][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] | N#Cc1c(N)n4c2nc3ccccc3nc12.c14ccc(F)cc1 |
33183 | CCN1C(=O)N(c2cccc(C)c2)C(C)(O)CC1(C)C | [C][C][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][O][C][C][Ring1][S][Branch1][C][C][C] | N13C(=O)N4C(C)(O)CC1(C)C.c14cccc(C)c1.CC3 |
33185 | COc1ccc(OC)c(-n2c(N)c(C#N)c3nc4ccccc4nc32)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][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][Ring2][Ring1][Branch2] | n17c(N)c(C#N)c2nc3ccccc3nc21.c15ccc6c7c1.CO5.O6C |
33186 | Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc(Cl)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][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc(C)nc3n1.N3C1=NCC(=O)N14.c14ccc(Cl)cc1 |
33188 | Nc1nc(-c2ccc(-c3ccccc3)cc2)cn1N | [N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][N][Ring1][P][N] | Nc1nc4cn1N.c14ccc5cc1.c15ccccc1 |
33189 | O=C(CCC(=O)N1CCc2ccccc21)Nc1ccccc1 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCc2ccccc21.O=C3CCC4=O.c15ccccc1.N35 |
33190 | COc1c(Cl)cc(Br)c2c1OCO2 | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][O][C][O][Ring1][Branch1] | c13c(Cl)cc(Br)c2c1OCO2.CO3 |
33191 | O=c1c2c3c(sc2nc2n1CCS2)CCCC3 | [O][=C][C][C][=C][Branch1][#C][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][C][C][S][Ring1][Branch1][C][C][C][C][Ring1][=C] | O=c1c2c3c(sc2nc2n1CCS2)CCCC3 |
33192 | COc1ccc(C2CC(C)=Nc3nc(N)nn32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][Ring1][O][C][=C][Ring1][P] | c14ccc(C2CC(C)=Nc3nc(N)nn32)cc1.CO4 |
33193 | Cc1cccc(N2CC(=O)N(c3cccc(C)c3)CC2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=O][=C][Ring2][Ring1][Branch1] | N14CC(=O)N5CC1=O.Cc1cccc4c1.c15cccc(C)c1 |
33194 | CCN1C(=O)N(c2ccccc2)C(C)(O)CC1(C)C | [C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][O][C][C][Ring1][#C][Branch1][C][C][C] | N13C(=O)N4C(C)(O)CC1(C)C.c14ccccc1.CC3 |
33195 | O=C(Cn1c(N2CCOCC2)nc2ccccc21)c1ccccc1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15c3nc2ccccc21.N13CCOCC1.c14ccccc1.O=C4C5 |
33196 | BrC12CN3CN(C1)CC(Br)(C3)C2 | [Br][C][C][N][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][C][Br][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][O] | BrC12CN3CN(C1)CC(Br)(C3)C2 |
33197 | NC(=O)CCn1c(=O)oc2cc(Br)ccc21 | [N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][O] | n13c(=O)oc2cc(Br)ccc21.NC(=O)CC3 |
33198 | CNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3 | [C][N][C][=N][C][S][C][=C][Branch2][Ring1][Ring1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring2][Ring1][C] | c14nc2sc3c(c2c(=O)n15)CC(C)(C)OC3.c15ccccc1.CN4 |
33199 | Cc1cc(C)nc(NC2=NCC(=O)N2c2cccc(Cl)c2)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][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc(C)nc3n1.N3C1=NCC(=O)N14.c14cccc(Cl)c1 |
33200 | O=c1c2c3c(sc2nc2n1CCCS2)CCCC3 | [O][=C][C][C][=C][Branch1][S][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][C][C][C][S][Ring1][=Branch1][C][C][C][C][Ring1][#C] | O=c1c2c3c(sc2nc2n1CCCS2)CCCC3 |
33201 | O=C(CCNc1ccccc1)c1ccc2c(c1)OCO2 | [O][=C][Branch1][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c14ccccc1.O=C5CC3.N34 |
33202 | CN(C)c1ccccc1C(=O)c1ccccc1N(C)C | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C] | c12ccccc14.c15ccccc13.CN2C.C45=O.N3(C)C |
33203 | COc1ccc(N2CCCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][C][C][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] | N15CCCCn2c1nc1c2c(=O)[nH]c(=O)n1C.c14ccc5cc1.CO4 |
33204 | Cc1cc(C(F)(F)F)nc(SCC(=O)NC(C)(C)C)c1C#N | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][C][#N] | Cc1cc5nc6c1C#N.C5(F)(F)F.C4C2=O.C3(C)(C)C.S46.N23 |
33205 | CC(=O)C(C)Oc1ccc2c(oc(=O)c3ccccc32)c1C | [C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][S][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring1][#C][C] | c15ccc2c(oc(=O)c3ccccc32)c1C.CC(=O)C4C.O45 |
33206 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | C2(=O)C1=C(C)NC(=O)NC15.c15ccc4cc1.CC3.O23.O4C |
33207 | CC(=O)NC1C(=O)N(CCSc2ccccc2)c2ccccc21 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | N3C1C(=O)N(CC4)c2ccccc21.c15ccccc1.CC3=O.S45 |
33208 | CCSc1nc2sc3c(c2c2nncn12)CC(C)(C)OC3 | [C][C][S][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] | c15nc2sc3c(c2c2nncn12)CC(C)(C)OC3.CC4.S45 |
33209 | COc1cc(C(=O)N2CC(C)C(=O)CC2C)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc7cc5c16.N13CC(C)C(=O)CC1C.C37=O.CO4.O5C.O6C |
33210 | O=C(NC1CC1c1ccccc1)C1CC1c1ccccc1 | [O][=C][Branch1][#C][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.c16ccccc1.C13CC15.C14CC16.O=C24.N23 |
33211 | CCC(=O)N(c1ccccc1)C1CC(C)N(C(C)=O)c2ccccc21 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | N35C1CC(C)N4c2ccccc21.c15ccccc1.CCC3=O.C4(C)=O |
33212 | CCOC(=O)c1cc(C)n(Cc2cccc(OC)c2OC)c1C | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][S][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Ring1][P][C] | c17cc(C)n8c1C.c19cccc5c16.C37=O.CC4.O34.C89.O5C.O6C |
33213 | COc1ccc(C(=O)CNC(=O)c2ccco2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][P] | c14ccc7cc1.c16ccco1.C7(=O)C5.C36=O.CO4.N35 |
33215 | Cn1c(=O)c2c(nc(NCC3CCCO3)n2C)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][Ring1][N][C][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)c2c(nc5n2C)n(C)c1=O.C16CCCO1.N45.C46 |
33216 | O=C1CN(c2ccc(F)cc2)C(=O)CN1c1ccc(F)cc1 | [O][=C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1CN3C(=O)CN14.c13ccc(F)cc1.c14ccc(F)cc1 |
33217 | COc1ccc(NC(=O)c2cc(OC)c(OC)cc2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][C][=C][Ring2][Ring1][Ring2] | c18cc5c6cc1N.c14ccc7cc1.C38=O.CO4.N37.O5C.O6C |
33220 | Cc1ccccc1N1CC(=O)N(c2ccccc2C)CC1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][=O] | N13CC(=O)N4CC1=O.Cc1ccccc13.c14ccccc1C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.