ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
42078 | COc1cc(NC(=O)c2ccncc2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c14cc7cc5c16.c18ccncc1.C38=O.CO4.N37.O5C.O6C |
42079 | CCc1sc(C(=O)NCc2ccco2)cc1Br | [C][C][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=Ring1][=C][Br] | c16sc5cc1Br.c17ccco1.C35=O.CC6.N34.C47 |
42080 | CCCc1cc(C(=O)Nc2nccs2)cs1 | [C][C][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][S][Ring1][=N] | c16cc5cs1.c14nccs1.CCC6.C35=O.N34 |
42081 | O=C(Cc1cccs1)N1CCN(C(=O)C2CCCO2)CC1 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | N13CCN4CC1.c16cccs1.C15CCCO1.O=C3C6.C45=O |
42082 | CCOC(=O)Cc1csc(NC(=O)c2ccoc2C)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=C] | c18csc6n1.c17ccoc1C.C3(=O)C8.C47=O.CC5.O35.N46 |
42083 | COc1ccc(-c2csc(NC(=O)c3ccoc3C)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c18csc6n1.c17ccoc1C.C47=O.CO5.N46 |
42084 | COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnccn1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c18cc4c5cc16.c17cnccn1.C28=O.C37=O.CO2.O4C.O5C.N36 |
42085 | COc1ccc(NC(=O)c2cc3ccccc3oc2=O)c(C)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c17cc2ccccc2oc1=O.c15ccc6c(C)c1.C47=O.CO5.N46 |
42086 | O=C(Cc1ccc(Br)cc1)NCc1cccs1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1] | c15ccc(Br)cc1.c14cccs1.O=C2C5.N23.C34 |
42088 | O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccco1 | [O][=C][Branch2][Ring1][Ring2][N][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N][C][=C][C][=C][O][Ring1][Branch1] | c16ccccc1Cl.c14nnc6o1.c15ccco1.O=C35.N34 |
42089 | O=C(Nc1sccc1C(=O)N1CCOCC1)c1cccnc1 | [O][=C][Branch2][Ring1][Branch1][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14sccc16.N13CCOCC1.c15cccnc1.O=C25.C36=O.N24 |
42090 | CC(=O)Nc1cccc(NC(=O)c2csc3ccccc23)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C] | c18csc2ccccc12.c16cccc7c1.CC4=O.C58=O.N46.N57 |
42091 | O=C(Nc1cnccn1)c1csc2ccccc12 | [O][=C][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15csc2ccccc12.c14cnccn1.O=C35.N34 |
42093 | CCSc1nnc(NC(=O)c2cc(C)on2)s1 | [C][C][S][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][S][Ring1][=C] | c17nnc5s1.c16cc(C)on1.C36=O.CC4.S47.N35 |
42094 | O=C(COc1ccccc1)Nc1nnc(C2CC2)s1 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] | c15ccccc1.c16nnc7s1.O=C3C4.C17CC1.O45.N36 |
42095 | CC(C)NC(=O)c1ccccc1NC(=O)Cc1ccc(F)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccccc15.c17ccc(F)cc1.C3(=O)C7.CC4C.C26=O.N24.N35 |
42096 | CCN(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1 | [C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(C)cc1.N12CCC(C)CC1.C4C2=O.N345.CC3 |
42097 | COc1ccc(CNS(=O)(=O)c2ccc(SC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1ccc7cc1.c13ccc6cc1.CO3.C46.N45.S7C |
42098 | CCNC(=O)CCc1nc(-c2ccc(OC)cc2)no1 | [C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][O][Ring1][=N] | c17ccc4cc1.c16nc7no1.C3(=O)CC6.CC5.N35.O4C |
42100 | Cc1cc2c(=O)n(C)c(SCC(=O)c3ccccc3)nc2s1 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1cc2c(=O)n(C)c6nc2s1.c15ccccc1.C4C5=O.S46 |
42101 | CNC(=O)c1ccccc1-c1nc(-c2cccc(C)c2)no1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c14ccccc15.c16cccc(C)c1.c15nc6no1.C34=O.CN3 |
42103 | CSc1ccc(S(=O)(=O)Nc2cccnc2)cc1 | [C][S][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc(S3(=O)=O)cc1.c14cccnc1.CS5.N34 |
42104 | CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c16ccc7cc1.c18ccc(Cl)cc1.CS5(=O)=O.C37=O.N56.N34.C48 |
42106 | Cc1nc2c3c4c(sc3ncn2n1)CCCCC4 | [C][C][N][=C][C][C][=C][Branch1][=N][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][N][=Ring1][N][C][C][C][C][C][Ring1][=N] | Cc1nc2c3c4c(sc3ncn2n1)CCCCC4 |
42107 | CN(C)c1nc(N)nc(CSc2nnnn2-c2ccccc2)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c14nc5nc(N)n1.c17nnnn16.c16ccccc1.CN4C.C35.S37 |
42108 | Cc1ccc2c(C)c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)oc2c1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2c(C)c6oc2c1.c15ccc(S(N)(=O)=O)cc1.C46=O.N45 |
42109 | Cc1c(C(=O)NCc2ccccc2)oc2ccc(F)cc12 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1] | Cc1c5oc2ccc(F)cc12.c16ccccc1.C35=O.N34.C46 |
42110 | CCOC(=O)c1ccc(NC(=O)c2oc3ccc(F)cc3c2C)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2] | c18oc2ccc(F)cc2c1C.c19ccc7cc1.C49=O.C58=O.CC6.O46.N57 |
42111 | COc1ccc(-c2nc3nc(C)c(Cl)c(C)n3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][=C][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][C][N][Ring1][=Branch2][N][=Ring1][N][C][=C][Ring2][Ring1][C] | c15nc2nc(C)c(Cl)c(C)n2n1.c14ccc5cc1.CO4 |
42112 | Cc1csc(NC(=O)CSc2nncn2C)n1 | [C][C][=C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=N][Ring1][S] | Cc1csc5n1.c16nncn1C.C3(=O)C4.N35.S46 |
42113 | CC(C)NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | S6(=O)(=O)c1ccc7cc1.c18ccccc1.CC5C.C34=O.N56.N37.N48 |
42114 | CCC(O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2 | [C][C][C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][O][Ring2][Ring1][C] | c16cc2c(cc14)OCCO2.c15ccc(C)cc1.CCC6O.C35=O.N34 |
42115 | CC(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16ccc4cc1.C15CC(=O)N7C1.CC6=O.C35=O.C7(C)C.N34 |
42116 | O=C(Cc1ccccc1)NCC(=O)OCc1cccc(F)c1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccc(F)c1.c16ccccc1.O=C3C6.C5C2=O.N35.O24.C47 |
42118 | COc1ccccc1NC(=O)CNC(=O)c1ccc(F)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccccc16.c17ccc(F)cc1.C2(=O)C5.C37=O.CO4.N26.N35 |
42119 | COc1cccc(-c2cc(C(F)(F)F)n3nc(N)nc3n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][Branch1][C][N][N][=C][Ring1][=Branch1][N][=Ring1][=C][=C][Ring2][Ring1][Ring2] | c16cc5n2nc(N)nc2n1.c14cccc6c1.C5(F)(F)F.CO4 |
42120 | O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCc1ccccc1 | [O][=C][Branch2][Ring1][=Branch1][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc(Cl)cc1.n15nnc7n1.c16ccccc1.O=C3C5.N34.C46 |
42121 | COc1ccccc1CC(=O)NCc1ccccn1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccccc16.c15ccccn1.C6C2=O.CO3.N24.C45 |
42122 | c1ccc(Cn2c(Nn3cnnc3)nc3ccccc32)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][N][N][C][=N][N][=C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | n14c(Nn2cnnc2)nc2ccccc21.c1ccc5cc1.C45 |
42123 | Cc1ccc2c(CC(=O)NCc3ccco3)coc2c1C | [C][C][=C][C][=C][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc2c7coc2c1C.c16ccco1.C7C4=O.N45.C56 |
42124 | O=C1OCCC1Sc1nnnn1-c1ccc(Cl)cc1 | [O][=C][O][C][C][C][Ring1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c12ccc(Cl)cc1.O=C1OCCC14.c13nnnn12.S34 |
42125 | Cc1cc(NC(=O)CSc2nnc(C)o2)no1 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][=N][O][Ring1][S] | Cc1cc5no1.c16nnc(C)o1.C3(=O)C4.N35.S46 |
42126 | Cc1ccc(-n2c(SCC(N)=O)nnc2-c2cccs2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc4cc1.n14c5nnc16.c16cccs1.C3C(N)=O.S35 |
42127 | O=C1CN(c2ccccc2)C(=O)C1C(=O)Nc1ccccc1 | [O][=C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1CN6C(=O)C15.c16ccccc1.c14ccccc1.C35=O.N34 |
42128 | COc1cc2c(c(OC)c1OC)C(c1ccccc1F)CC(=O)N2 | [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2] | c13cc2c(c4c15)C(c1ccccc1F)CC(=O)N2.CO3.O4C.O5C |
42129 | COc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCOCC1 | [C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc(S5(=O)=O)cc17.N13CCOCC1.C16CC1.C37=O.CO4.N56 |
42130 | CC(C(=O)N1CCCC1)N1C(=O)c2cccc3cccc1c23 | [C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1] | CC(C4=O)N1C(=O)c2cccc3cccc1c23.N14CCCC1 |
42132 | Cc1cc(=O)n2c3ccccc3n(CC(O)Cn3ccnc3)c2c1C#N | [C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][Branch1][C][O][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1][C][#N] | Cc1cc(=O)n2c3ccccc3n4c2c1C#N.C4C(O)C5.n15ccnc1 |
42133 | COc1ccc(CC(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.c17ccc8cc1.C9C3=O.C6(C)(C)C.C48=O.CO5.N37.N46 |
42134 | COc1ccccc1CNC(=O)c1ccccc1SC | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C] | c13ccccc16.c15ccccc17.C25=O.CO3.C46.N24.S7C |
42135 | CCOC(=O)CNc1nc2ccccc2n2cnnc12 | [C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][=N][Ring1][Branch1] | c16nc2ccccc2n2cnnc12.C3(=O)C5.CC4.O34.N56 |
42136 | COC(=O)CSc1nnnn1-c1cccc2ccccc12 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cccc2ccccc12.c16nnnn15.C3(=O)C4.CO3.S46 |
42137 | CCc1ccc(NC(=O)c2ccccc2NC(=O)C2CCCO2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | c19ccc5cc1.c18ccccc16.C17CCCO1.C38=O.C47=O.CC9.N35.N46 |
42139 | COc1ccccc1OC(C)C(=O)Nc1nc2ccc(F)cc2s1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c17nc2ccc(F)cc2s1.c15ccccc16.C4(C)C3=O.CO5.O46.N37 |
42141 | O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CC1 | [O][=C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][C][C][Ring1][Ring1] | c15ccc(S6(=O)=O)cc1.N16CCCCC1.O=C3C4.C17CC1.O45.N37 |
42142 | COc1cc2c(c(OC)c1OC)C(c1ccccc1Cl)CC(=O)N2 | [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2] | c13cc2c(c4c15)C(c1ccccc1Cl)CC(=O)N2.CO3.O4C.O5C |
42144 | Cn1nnnc1SCc1ccc(Cl)cc1Cl | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.Cn1nnnc14.S24.C23 |
42145 | CC(=O)NCCc1ccc(S(=O)(=O)Nc2cccnc2)cc1 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S] | c17ccc(S5(=O)=O)cc1.c16cccnc1.CC3=O.C4C7.N34.N56 |
42148 | O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1cccnc1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15cccc7c1.N14CCOCC1.c16cccnc1.O=C36.C47=O.N35 |
42149 | COC(=O)c1ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)cc1.C56=O.CO5 |
42150 | COc1ccc(NC(=O)CCc2nc(-c3ccccc3)no2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15ccc6cc1.c17nc8no1.c18ccccc1.C4(=O)CC7.CO5.N46 |
42151 | CC(C)C(NC(=O)c1ccc(NS(C)(=O)=O)cc1)C(C)C | [C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][Branch1][C][C][C] | CC(C)C3C(C)C.c16ccc5cc1.S4(C)(=O)=O.C26=O.N23.N45 |
42152 | Cc1ccc(C(=O)NCc2nc(-c3ccccc3)no2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc6cc1C.c17nc8no1.c18ccccc1.C46=O.N45.C57 |
42153 | Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21 | [C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][=Branch1] | Cn1c(=O)n(C)c2cc5ccc21.S4(=O)(=O)c1ccc(F)cc1.N45 |
42154 | CC(=O)c1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c15ccc4cc1.c16ccc(Cl)cc1.S3(=O)(=O)C6.CC5=O.N34 |
42155 | CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1] | c18cccc6c1.c17cccnc1.C4C3=O.S5(C)(=O)=O.CC8=O.N456.N37 |
42156 | Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)no2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | N15CCC2(CC1)OCCO2.Cc1ccc7cc1.c17cc6no1.C56=O |
42157 | Cc1ccc2c(c1C)NC(=O)CC2c1ccccc1F | [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1ccc2c(c1C)NC(=O)CC2c1ccccc1F |
42160 | CC(=O)NCCc1nc2cc(NC(=O)c3ccco3)ccc2n1C | [C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][N][Ring1][P][C] | c19nc2cc7ccc2n1C.c18ccco1.CC4=O.C6C9.C58=O.N46.N57 |
42161 | CC(Oc1cccc(Cl)c1)C(=O)Nc1c[nH]c(=O)[nH]c1=O | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c15c[nH]c(=O)[nH]c1=O.c14cccc(Cl)c1.CC3C2=O.O34.N25 |
42162 | Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1Br | [N][C][=N][C][=Branch1][C][=O][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=C][Ring1][S][Br] | Nc1nc(=O)n4cc1Br.C14OC3C(O)C1O.C3O |
42163 | COc1ccc(NC(=O)c2ccccc2NC(=O)C2CCCO2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | c15ccc6cc1.c19ccccc17.C18CCCO1.C39=O.C48=O.CO5.N36.N47 |
42164 | O=C(CCSc1ccccc1)Nc1ccc(Cl)cn1 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c14ccc(Cl)cn1.c15ccccc1.O=C2CC3.S35.N24 |
42165 | CS(=O)(=O)Nc1ccc(C(=O)NC2CCCCCC2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc7cc1.C16CCCCCC1.CS4(=O)=O.C37=O.N45.N36 |
42166 | CCOc1ccc(C(=O)NCc2nc(-c3ccccc3)no2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.c19nc%10no1.c1%10ccccc1.C48=O.CC5.O56.N47.C79 |
42167 | CC1CN(c2nc(-c3ccc(F)cc3)cs2)CC(C)O1 | [C][C][C][N][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN4CC(C)O1.c15ccc(F)cc1.c14nc5cs1 |
42169 | CCOc1ccc(C(=O)NCC(C)C)cc1Cl | [C][C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][=N][Cl] | c14ccc6cc1Cl.C5C(C)C.C26=O.CC3.O34.N25 |
42170 | CCS(=O)(=O)c1nc2ccccc2n1CC(N)=O | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][N][=O] | CCS(=O)(=O)c1nc2ccccc2n13.C3C(N)=O |
42173 | COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)n(C)c(=O)n2C.c14ccc(S5(=O)=O)cc1.CO4.N56 |
42174 | O=C(Cc1ccc(Cl)cc1)NCc1nc(-c2ccccc2)no1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c16ccc(Cl)cc1.c15nc7no1.c17ccccc1.O=C3C6.N34.C45 |
42176 | O=C(Nc1ccccc1Sc1ccccc1)C1CCCO1 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | c13ccccc15.c16ccccc1.C14CCCO1.O=C24.N23.S56 |
42177 | Cc1cc2c(=O)n(C)c(SCC(=O)c3cccs3)nc2s1 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=C][S][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][P][S][Ring2][Ring1][Ring2] | Cc1cc2c(=O)n(C)c6nc2s1.c15cccs1.C4C5=O.S46 |
42178 | O=C(NCCc1ccccc1)c1cnn2cccnc12 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1] | c15cnn2cccnc12.c16ccccc1.O=C35.C4C6.N34 |
42179 | Cc1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)n1C | [C][C][=N][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][C][Ring1][N][N][Ring2][Ring1][=Branch1][C] | C5C(=O)n1c2c(c3ccccc31)CCCC2.Cc1nnc6n1C.S56 |
42180 | O=C(NCc1nc(-c2ccccc2)no1)c1cccs1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c16nc7no1.c17ccccc1.c15cccs1.O=C35.N34.C46 |
42182 | CC(C)NC(=O)c1ccccc1NC(=O)Cc1ccc(Cl)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccccc15.c17ccc(Cl)cc1.C3(=O)C7.CC4C.C26=O.N24.N35 |
42183 | COC(=O)c1c(C)c(C)c(C(=O)OC)c(C)c1C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][=C][Ring1][=N][C] | c14c(C)c(C)c5c(C)c1C.C24=O.C35=O.CO2.O3C |
42184 | Cc1ccc(-n2c(N)c(Br)c(=O)[nH]c2=O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][N][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][C][Ring1][=Branch2][=O][C][=C][Ring1][S][C] | n13c(N)c(Br)c(=O)[nH]c1=O.Cc1ccc3cc1C |
42186 | CC(=O)c1ccc(Oc2nnnn2-c2ccccc2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c15ccc4cc1.c13nnnn16.c16ccccc1.CC5=O.O34 |
42187 | CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc7cc1.c16ccc(F)cc1.CS4(=O)=O.C37=O.N45.N36 |
42188 | Cc1cc2c(=O)n(C)c(SCC(N)=O)nc2s1 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=Ring1][=N][S][Ring1][S] | Cc1cc2c(=O)n(C)c4nc2s1.C3C(N)=O.S34 |
42189 | O=C(c1cccc(-n2cnnn2)c1)N1CCOCC1 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | c14cccc5c1.N13CCOCC1.n15cnnn1.O=C34 |
42190 | O=C(c1ccco1)N1CCN(C(=O)c2cnn3cccnc23)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P] | c17cnn2cccnc12.N14CCN5CC1.c16ccco1.O=C46.C57=O |
42191 | CCC(=O)Oc1ccc(NC(=O)c2ccco2)cc1 | [C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc6cc1.c17ccco1.CCC3=O.C47=O.O35.N46 |
42192 | CCOC(=O)CSc1nc2ccccc2n2cnnc12 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][=N][Ring1][Branch1] | c16nc2ccccc2n2cnnc12.C3(=O)C5.CC4.O34.S56 |
42193 | Cc1cc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)no1 | [C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=Ring1][N][S][Ring1][#C][=N][O][Ring2][Ring1][#Branch1] | c17cc2c(=O)n3cccc(C)c3nc2s1.Cc1cc6no1.C57=O.N56 |
42194 | Cc1ccn(C(=O)c2ccc(Br)cc2)n1 | [C][C][C][=C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=Ring1][=C] | Cc1ccn(C3=O)n1.c13ccc(Br)cc1 |
42195 | COc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3)c2c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c16ccc2[nH]cc9c2c1.c18ccccc1.C9C7.C45=O.CO6.N47.N58 |
42196 | COC(=O)c1ccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c17ccc(C2CC(=O)Nc3cc5c6cc32)cc1.C47=O.CO4.O5C.O6C |
42197 | O=c1[nH]c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2[nH]1 | [O][=C][NH1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][#Branch1] | S5(=O)(=O)c1ccc2c(c1)CCCC2.O=c1[nH]c2ccc6cc2[nH]1.N56 |
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