ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
49070 | O=C(NCc1ccc(F)cc1)NC1CCCCC1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c16ccc(F)cc1.C15CCCCC1.O=C23.N24.C46.N35 |
49071 | Cc1cc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)no1 | [C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch2] | c16cc7nc2ccccc12.Cc1cc5no1.c17ccc(C)o1.C46=O.N45 |
49072 | CCOC(=O)c1ccc(NC(=O)c2ccc(C)o2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][#C] | c18ccc6cc1.c17ccc(C)o1.C38=O.C47=O.CC5.O35.N46 |
49073 | Cc1cc(-c2ccc(F)cc2)nc2cc(C(N)=O)nn12 | [C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][N][Ring2][Ring1][Ring1][Ring1][Branch2] | Cc1cc4nc2cc3nn12.c14ccc(F)cc1.C3(N)=O |
49074 | CC(C)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring2][Ring1][C][Ring1][#C] | c16cnn2c7cc8nc12.c18ccco1.C7(F)(F)F.CC5C.C46=O.N45 |
49075 | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1ccco1 | [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][O][Ring1][Branch1] | Cc1c(Cl)c5nn14.c16ccco1.C5(F)(F)F.C4C2=O.N23.C36 |
49076 | NC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2[nH]1 | [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][NH1][Ring1][=Branch2] | c17nc2ccccc2[nH]1.c16ccccc15.C3(=O)C4.NC6=O.N35.S47 |
49077 | COc1ccc(C(=O)Nc2ccccc2)cc1S(N)(=O)=O | [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][S][Branch1][C][N][=Branch1][C][=O][=O] | c14ccc6cc1S(N)(=O)=O.c15ccccc1.C36=O.CO4.N35 |
49079 | COc1ccc(C(=O)Nc2ccncc2)cc1Cl | [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][Cl] | c14ccc6cc1Cl.c15ccncc1.C36=O.CO4.N35 |
49080 | COc1ccc(C(=O)Nc2cc(C)ccn2)cc1Cl | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][C][=C][Ring1][S][Cl] | c14ccc6cc1Cl.c15cc(C)ccn1.C36=O.CO4.N35 |
49083 | Cc1ccc(Br)cc1S(=O)(=O)NCc1ccco1 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1ccc(Br)cc1S3(=O)=O.c14ccco1.N23.C24 |
49085 | COc1ccc(C(=O)Nc2nc3c(C)cccc3s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c17nc2c(C)cccc2s1.c15ccc8cc16.C48=O.CO5.N47.O6C |
49086 | COc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Ring1][S][O][C] | c16cc2cc(F)ccc2[nH]1.c14ccc6cc15.CO4.O5C |
49087 | COc1ccc(OC)c(-c2cc3cc(F)ccc3[nH]2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Ring2][Ring1][C] | c16cc2cc(F)ccc2[nH]1.c14ccc5c6c1.CO4.O5C |
49088 | COc1ccc(C)cc1-c1cc2cc(F)ccc2[nH]1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c14cc2cc(F)ccc2[nH]1.c13ccc(C)cc14.CO3 |
49089 | COc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1C | [C][O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Ring1][S][C] | c15cc2cc(F)ccc2[nH]1.c14ccc5cc1C.CO4 |
49091 | CC1CCc2sc(NC(=O)c3ccccc3)c(C(N)=O)c2C1 | [C][C][C][C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][P][C][Ring2][Ring1][Branch1] | CC1CCc2sc5c7c2C1.c16ccccc1.C46=O.C7(N)=O.N45 |
49093 | Cc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)CC3)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][Branch1][C][C][C][C][Ring1][O][=C][Ring2][Ring1][=Branch1] | c15sc2c(c17)CC(C)CC2.Cc1cccc6c1.C46=O.C7(N)=O.N45 |
49094 | NS(=O)(=O)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][S][C][Ring1][=C][=C][Ring2][Ring1][C] | NS(=O)(=O)c1ccc2nc5sc2c1.C16CCCCC1.C46=O.N45 |
49096 | O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)C1CC1 | [O][=C][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][S][Ring1][S][C][C][C][Ring1][Ring1] | c17cc2ccccc2oc1=O.c15nc7cs1.O=C46.C16CC1.N45 |
49097 | CCCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1 | [C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][S][Ring1][S] | c16cc2ccccc2oc1=O.c15nc6cs1.CCCC4=O.N45 |
49098 | Cn1c(=O)[nH]c(=O)c2c1nc1n2CCC(=O)N1Cc1ccccc1 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c(=O)[nH]c(=O)c2c1nc1n2CCC(=O)N1C3.c13ccccc1 |
49100 | COc1ccc(-c2csc(N3CCCC3)n2)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][=C][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S][O][C] | c14ccc7cc15.c17csc6n1.N16CCCC1.CO4.O5C |
49101 | Cn1nc(-c2cccc(Cl)c2)c(Cl)cc1=O | [C][N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][C][Ring1][=C][=O] | Cn1nc3c(Cl)cc1=O.c13cccc(Cl)c1 |
49102 | Cn1nc(-c2ccc(Cl)cc2)c(Cl)cc1=O | [C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][C][Ring1][=C][=O] | Cn1nc3c(Cl)cc1=O.c13ccc(Cl)cc1 |
49104 | Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O | [N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][Branch1][C][N][=Branch1][C][=O][=O] | Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O |
49106 | COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC | [C][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C] | c16c(C)cccc1C.C5(C)C2=O.C4C3=O.N356.CO4.O2C |
49107 | COC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(C)=O | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O] | C1(=O)C5C.C2(=O)C6C.C3(=O)C7C.C4(C)=O.CO1.N25.N36.N47 |
49108 | Nc1nc(N)c2ncn(C3CC(CO)C(O)C3O)c2n1 | [N][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][S][C][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | Nc1nc(N)c2ncn5c2n1.C15CC4C(O)C1O.C4O |
49109 | O=C1CN(C(=O)CN2CC(c3ccc(Cl)cc3)CC2=O)CCN1 | [O][=C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][N][=O][C][C][N][Ring2][Ring1][=Branch1] | O=C1CN4CCN1.N15CC6CC1=O.c16ccc(Cl)cc1.C4(=O)C5 |
49110 | CCOC(=O)C1CN(Cc2ccco2)C(=O)C1=O | [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][N][=O] | C15CN6C(=O)C1=O.c17ccco1.C35=O.CC4.O34.C67 |
49111 | CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O | [C][C][O][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Ring1][P][=O] | n14c5c7c(=O)[nH]c1=O.c16ccccc1.O3C4.C7(C)C.CC3.C56 |
49112 | C=CCNc1cc(C)nc2c(-c3ccccc3)n[nH]c12 | [C][=C][C][N][C][=C][C][Branch1][C][C][=N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][C][Ring1][S][=Ring1][O] | c15cc(C)nc2c6n[nH]c12.c16ccccc1.C=CC4.N45 |
49113 | COc1cccc(-c2n[nH]c3c(NCCO)cc(C)nc23)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][NH1][C][=C][Branch1][Branch1][N][C][C][O][C][=C][Branch1][C][C][N][=C][Ring1][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c17n[nH]c2c6cc(C)nc12.c14cccc7c1.C5CO.CO4.N56 |
49114 | CCCCn1cnc2c1c(=O)[nH]c(=O)n2CCC | [C][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C] | n13cnc2c1c(=O)[nH]c(=O)n24.CCCC3.C4CC |
49115 | Nc1ncnc2c1c(Br)cn2COCCO | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][O][C][C][O] | Nc1ncnc2c1c(Br)cn24.C4O3.C3CO |
49118 | CCOC(=O)CNC(=O)C1CCCN1C(=O)Cc1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C17CCCN14.c18ccccc1.C2(=O)C6.C4(=O)C8.C37=O.CC5.O25.N36 |
49119 | C=CCNC(=O)N1CC(Oc2ccc(Cl)cc2)C1 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N] | c16ccc(Cl)cc1.N14CC5C1.C=CC7.C34=O.N37.O56 |
49121 | CC(C)(CNC(=O)c1ccccn1)CNC(=O)c1ccccn1 | [C][C][Branch1][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC(C)(C4)C5.c16ccccn1.c17ccccn1.C26=O.C37=O.N24.N35 |
49122 | COc1ccc2nc3n[nH]c(C)c3c(NCCOCCO)c2c1 | [C][O][C][C][=C][C][=N][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][N][C][C][O][C][C][O][=C][Ring1][P][C][=Ring2][Ring1][Branch1] | c16ccc2nc3n[nH]c(C)c3c8c2c1.C7C4.C5CO.CO6.N78.O45 |
49123 | NS(=O)(=O)OCCc1ccc(Br)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c13ccc(Br)cc1.NS(=O)(=O)O2.C2C3 |
49124 | CCCOc1cc(C2(C)CNC(=O)O2)ccc1OC | [C][C][C][O][C][=C][C][Branch1][=C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C] | c14cc6ccc15.C16(C)CNC(=O)O1.CCC3.O34.O5C |
49125 | NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3 | [N][S][=Branch1][C][=O][=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][C][C][Ring1][N] | c14ccc2c3c(c(=O)oc2c1)CCCCC3.NS(=O)(=O)O4 |
49126 | Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1 | [N][C][=N][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | Nc1nc2c(ncn24)c(=O)[nH]1.C14OC3C(O)C1O.C3O |
49127 | Cn1c(=O)n(CCCCC(C)(C)O)c(=O)c2[nH]cnc21 | [C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][Ring2][Ring1][Ring1] | Cn1c(=O)n3c(=O)c2[nH]cnc21.C3CCCC(C)(C)O |
49128 | CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1 | [C][C][C][C][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=N][Ring1][S] | c14nc(N)c2nc5n(C)c2n1.n15nccn1.CCCC4 |
49129 | CCOC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][=C] | c17ccc(S6(=O)=O)cc1.C27=O.N456.CC3.O23.C4C.C5C |
49130 | Nc1ccc2c(c1)S(=O)(=O)c1cc(O)ccc1O2 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][=C] | Nc1ccc2c(c1)S(=O)(=O)c1cc(O)ccc1O2 |
49131 | CC(=O)Nc1ccc(CCCCc2ccc(NC(C)=O)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.c18ccc6cc1.C7CCC8.CC3=O.C4(C)=O.N35.N46 |
49132 | CC(=O)Nc1ccc(CCCc2ccc(NC(C)=O)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.c18ccc6cc1.C7CC8.CC3=O.C4(C)=O.N35.N46 |
49134 | CC(=O)c1ccc(C2CC2c2ccc(C(C)=O)cc2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c13ccc5cc1.c16ccc4cc1.C15CC16.CC3=O.C4(C)=O |
49139 | COc1ccc(OC)c(Cc2ccc(NC(C)=O)cc2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c14ccc5c7c1.c18ccc6cc1.C3(C)=O.CO4.O5C.C78.N36 |
49140 | Nc1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O | [N][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | Nc1cn3c(=O)n4c1=O.c15ccccc1.c16ccccc1.C35.C46 |
49141 | CC(=O)Nc1nnc2c3ccccc3n(C(C)=O)c2n1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][N][=N][Ring1][S] | c15nnc2c3ccccc3n(C(C)=O)c2n1.CC4=O.N45 |
49143 | O=C(Nc1ccccc1O)c1cccc(Br)c1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13ccccc1O.c14cccc(Br)c1.O=C24.N23 |
49144 | Cn1c(N)c(C2OC(=O)c3ccccc32)c(=O)n(C)c1=O | [C][N][C][Branch1][C][N][=C][Branch1][P][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c(N)c(C2OC(=O)c3ccccc32)c(=O)n(C)c1=O |
49145 | CN(C)C(=O)NCCCCCCNC(=O)N(C)C | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C] | C5CCCCC6.CN1C.C12=O.C34=O.N4(C)C.N25.N36 |
49146 | COc1cc(N(CCC#N)CCC#N)nc(OC)n1 | [C][O][C][=C][C][Branch1][N][N][Branch1][Branch1][C][C][C][#N][C][C][C][#N][=N][C][Branch1][Ring1][O][C][=N][Ring1][P] | c12cc6nc3n1.C4CC#N.C5CC#N.N456.CO2.O3C |
49147 | Cc1ccc(-c2csc3nc(C)cc(=O)n23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Ring1][O][Ring1][Branch2][C][=C][Ring1][P] | c14csc2nc(C)cc(=O)n12.Cc1ccc4cc1 |
49148 | CC(C)(CO)NC(=O)c1ccc(Br)cc1 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.CC3(C)CO.C24=O.N23 |
49149 | CC1(C)COC(c2ccc(Br)cc2)=N1 | [C][C][Branch1][C][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][=N] | CC1(C)COC(c2ccc(Br)cc2)=N1 |
49150 | CCCCCCC(C(C)O)n1cnc2c(N)ncnc21 | [C][C][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2] | CCCCCCC3C(C)O.n13cnc2c(N)ncnc21 |
49151 | CC(C)(CO)NC(=O)c1ccccc1Br | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccccc1Br.CC3(C)CO.C24=O.N23 |
49154 | CCOC(=O)N1CCN(c2ccc(Cl)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N14CCN6CC1.c16ccc(Cl)cc1.C34=O.CC5.O35 |
49155 | COC(=O)c1cc(=O)n(-c2ccccc2OC)c(SC)n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][Ring1][S][C][=N][Ring1][P] | c15cc(=O)n6c7n1.c16ccccc14.C35=O.CO3.O4C.S7C |
49156 | COC(=O)c1cc(=O)n(-c2ccccc2C(F)(F)F)c(SC)n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][S][C][=N][Ring2][Ring1][Ring1] | c14cc(=O)n6c7n1.c16ccccc15.C5(F)(F)F.C34=O.CO3.S7C |
49157 | CNC(=O)OCc1c(COC(=O)NC)c(C)n(-c2ccccc2)c1C | [C][N][C][=Branch1][C][=O][O][C][C][C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][C][C] | c19c%10c(C)n%11c1C.c1%11ccccc1.C35=O.C46=O.CN5.O37.C79.C8%10.O48.N6C |
49159 | Cc1cc(C)n(-c2ccnc(-n3nc(C)cc3C)n2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring1][=N][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n4n1.c14ccnc5n1.n15nc(C)cc1C |
49160 | Cc1cc(C)n(-c2nnc(-n3nc(C)cc3C)c3ccccc23)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1] | c14nnc5c2ccccc12.Cc1cc(C)n4n1.n15nc(C)cc1C |
49161 | Cc1cc(C)n(-c2nn3cnnc3c3ccccc23)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=N][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][N][=Ring2][Ring1][Ring1] | c14nn2cnnc2c2ccccc12.Cc1cc(C)n4n1 |
49162 | Cc1cc(C)n(-c2ccnc(N3CCOCC3)n2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][N][=Ring2][Ring1][C] | Cc1cc(C)n5n1.c15ccnc4n1.N14CCOCC1 |
49164 | O=C1NCCCC1(c1ccccc1)c1ccccc1 | [O][=C][N][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1NCCCC123.c12ccccc1.c13ccccc1 |
49165 | COc1cc2c(=O)n3c4c(cccc4c2cc1OC)CCC3 | [C][O][C][=C][C][C][=Branch1][C][=O][N][C][=C][Branch1][S][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring1][#C][O][C][C][C][C][Ring1][#C] | c15cc2c(=O)n3c4c(cccc4c2cc16)CCC3.CO5.O6C |
49166 | COc1cc2c(=O)n(C)c3ccccc3c2cc1OC | [C][O][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=C][Ring1][S][O][C] | c14cc2c(=O)n(C)c3ccccc3c2cc15.CO4.O5C |
49167 | COc1cc(C(=O)N2CCN(c3ccccc3)CC2)c2ccccc2n1 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | c15cc7c2ccccc2n1.N14CCN6CC1.c16ccccc1.C47=O.CO5 |
49168 | COc1cc(C(O)c2nc3ccccc3s2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][C][C][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc8cc5c16.c17nc2ccccc2s1.C78O.CO4.O5C.O6C |
49171 | CN(C)c1ccc2c(c1)-c1cc(N(C)C)ccc1C2=O | [C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][C][Ring1][=N][=O] | c13ccc2c(c1)-c1cc4ccc1C2=O.CN3C.N4(C)C |
49172 | Cc1ccc(C(O)C#CC(O)c2ccc(C)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][#C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc3cc1.C3(O)C#CC4O.c14ccc(C)cc1 |
49173 | CCOC(=O)C(NC(C)=O)C(O)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C5C6O.c16ccccc1.C3(C)=O.CC4.O24.N35 |
49174 | CS(=O)(=O)Nc1cccc(NS(C)(=O)=O)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] | c14cccc5c1.CS2(=O)=O.S3(C)(=O)=O.N24.N35 |
49175 | COC(=O)C(c1ccccc1)S(=O)(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C3S(=O)(=O)c1ccccc1.c13ccccc1.CO2 |
49176 | O=C(Nc1ccccc1)c1cccn1-c1ccccc1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc1.c14cccn15.c15ccccc1.O=C24.N23 |
49177 | N#Cc1cccc(OS(=O)(=O)c2ccc(Br)cc2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring1][P] | O3S(=O)(=O)c1ccc(Br)cc1.N#Cc1cccc3c1 |
49178 | NS(=O)(=O)c1ccc(-n2nnnc2-c2ccncc2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | NS(=O)(=O)c1ccc3cc1.n13nnnc14.c14ccncc1 |
49179 | O=C(NCCO)c1ccc(C(=O)NCCO)cc1 | [O][=C][Branch1][Branch1][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][N] | c16ccc7cc1.O=C26.C4CO.C37=O.C5CO.N24.N35 |
49180 | O=c1[nH]c(=O)c2ncn(-c3ccc(Cl)cc3)c2[nH]1 | [O][=C][NH1][C][=Branch1][C][=O][C][N][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][NH1][Ring1][P] | O=c1[nH]c(=O)c2ncn4c2[nH]1.c14ccc(Cl)cc1 |
49181 | O=c1[nH]c(=O)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c2[nH]1 | [O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][=N][NH1][Ring2][Ring1][C] | O=c1[nH]c(=O)c2[nH]c(=O)n4c2[nH]1.c14ccc(Cl)cc1 |
49182 | O=c1[nH]c(=O)c2[nH]c(=O)n(-c3ccccc3Cl)c2[nH]1 | [O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][=N][NH1][Ring2][Ring1][C] | O=c1[nH]c(=O)c2[nH]c(=O)n4c2[nH]1.c14ccccc1Cl |
49183 | Cc1ccc(Nc2nc(=O)[nH]c3c2cnn3C)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c14nc(=O)[nH]c2c1cnn2C.Cc1ccc5c(C)c1.N45 |
49184 | CC(C)Nc1nc(NC(C)C)c2cnn(-c3ccccc3)c2n1 | [C][C][Branch1][C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][Ring2][Ring1][Ring1] | c16nc7c2cnn8c2n1.c18ccccc1.CC4C.C5(C)C.N46.N57 |
49185 | Cc1nc(NCCCOC(C)C)c2cnn(-c3ccccc3)c2n1 | [C][C][=N][C][Branch1][O][N][C][C][C][O][C][Branch1][C][C][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][Ring2][Ring1][#Branch1] | Cc1nc7c2cnn8c2n1.c18ccccc1.C6CC4.C5(C)C.N67.O45 |
49186 | CCOc1nnc(-c2ccc(OC)c(OC)c2)o1 | [C][C][O][C][=N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][Ring1][#C] | c17ccc5c6c1.c14nnc7o1.CC3.O34.O5C.O6C |
49187 | Cn1cnc2cc(N3CCCCC3)c(N)cc2c1=O | [C][N][C][=N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][N][C][=C][Ring1][=N][C][Ring1][P][=O] | Cn1cnc2cc4c(N)cc2c1=O.N14CCCCC1 |
49188 | Cn1cnc2cc3c(cc2c1=O)nc1n3CCCC1 | [C][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][=C][N][Ring1][=Branch2][C][C][C][C][Ring1][=Branch1] | Cn1cnc2cc3c(cc2c1=O)nc1n3CCCC1 |
49189 | Cc1nc2cc3c(=O)n(C)cnc3cc2n1Cc1ccccc1 | [C][C][=N][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=Ring1][Branch2][C][=C][Ring1][N][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2cc3c(=O)n(C)cnc3cc2n14.c15ccccc1.C45 |
49190 | N#Cc1ccc(CC(O)c2ccc(Cl)cc2)cc1 | [N][#C][C][=C][C][=C][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | N#Cc1ccc3cc1.c14ccc(Cl)cc1.C3C4O |
49191 | N#Cc1ccccc1CC(O)(c1ccccc1)c1ccccn1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | N#Cc1ccccc13.c14ccccc1.c12ccccn1.C3C24O |
49192 | CCOC(=O)NC(NC(=O)OCC)c1cccc(F)c1 | [C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][N][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c1%10cccc(F)c1.C24=O.C89%10.C35=O.CC6.O26.N48.N59.O37.C7C |
49193 | CCOC(=O)NC(NC(=O)OCC)c1ccncc1 | [C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][N][C][=Branch1][C][=O][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c1%10ccncc1.C24=O.C89%10.C35=O.CC6.O26.N48.N59.O37.C7C |
49194 | O=C(c1cccnc1)C(CCc1ccccn1)c1ccccn1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C2C3CC4.c12cccnc1.c14ccccn1.c13ccccn1 |
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