ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
1043 | O=C(CSc1nc2ccccc2s1)Nc1ccncc1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16nc2ccccc2s1.c15ccncc1.O=C3C4.S46.N35 |
1044 | O=C(CSc1ccccc1)Nc1nnc(C(F)(F)F)s1 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2] | c16ccccc1.c14nnc5s1.O=C2C3.C5(F)(F)F.S36.N24 |
1045 | Nc1nc(CSc2nc3ccccc3[nH]2)nc(N2CCOCC2)n1 | [N][C][=N][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | c17nc2ccccc2[nH]1.Nc1nc5nc6n1.N15CCOCC1.C46.S47 |
1046 | CCOC(=O)c1c(NC(C)=O)sc2c(O)cccc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][=C][Ring1][#Branch1] | c17c6sc2c(O)cccc12.C37=O.C4(C)=O.CC5.O35.N46 |
1047 | CCOC(=O)c1ccc(Nc2nc3nonc3nc2NC)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][=C][Ring2][Ring1][C] | c16nc2nonc2nc17.c19ccc8cc1.C49=O.CC5.O45.N68.N7C |
1048 | O=C(CSc1ncnc2[nH]cnc12)NCC1CCCO1 | [O][=C][Branch1][S][C][S][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][C][C][O][Ring1][Branch1] | c17ncnc2[nH]cnc12.C16CCCO1.O=C3C5.S57.N34.C46 |
1049 | c1coc(CNc2nc3nonc3nc2NCc2ccco2)c1 | [C][=C][O][C][Branch2][Ring1][=Branch2][C][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | c16nc2nonc2nc17.c1coc8c1.c19ccco1.C48.N46.N57.C59 |
1050 | Fc1cccc(CSc2nnnn2-c2ccc3c(c2)OCO3)c1 | [F][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)OCO2.Fc1cccc5c1.c17nnnn16.C45.S47 |
1051 | CC(Nc1nc2nonc2nc1N1CCCC1)c1ccccc1 | [C][C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2nonc2nc15.c16ccccc1.N15CCCC1.CC36.N34 |
1052 | COc1ccccc1-n1c(C)nc2ccccc2c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | n14c(C)nc2ccccc2c1=O.c13ccccc14.CO3 |
1053 | CN1C(=O)C(O)(CC(=O)c2cccnc2)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CN1C(=O)C(O)(CC3=O)c2ccccc21.c13cccnc1 |
1055 | Cc1occc1C(=O)Nc1ccc(Br)cn1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | c13ccc(Br)cn1.Cc1occc14.C24=O.N23 |
1057 | O=C1CC(c2ccccc2F)c2cc3c(cc2N1)OCO3 | [O][=C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][N][Ring1][P][O][C][O][Ring1][Branch2] | O=C1CC(c2ccccc2F)c2cc3c(cc2N1)OCO3 |
1058 | CC(C)=C1CCC2(C)OC(=O)C(Cc3ccccn3)C12C | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P][Ring1][=C][C] | C1=4CCC2(C)OC(=O)C6C12C.c15ccccn1.CC=4C.C56 |
1061 | Cc1nc(SCC(=O)NCc2ccccc2)c(C#N)c(C)c1Cl | [C][C][=N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][Cl] | Cc1nc7c(C#N)c(C)c1Cl.c16ccccc1.C5C3=O.S57.N34.C46 |
1062 | COCc1cc(C)nc2sc(C(=O)NCc3ccco3)c(N)c12 | [C][O][C][C][=C][C][Branch1][C][C][=N][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring2][=Ring1][#C] | c19cc(C)nc2sc7c(N)c12.c18ccco1.C47=O.CO5.C59.N46.C68 |
1063 | Cc1cc(C)c2c3c(cn2n1)c(=O)n(C)c(=O)n3C | [C][C][C][=C][Branch1][C][C][C][=C][C][=Branch1][Branch2][=C][N][Ring1][Branch1][N][=Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][N][C] | Cc1cc(C)c2c3c(cn2n1)c(=O)n(C)c(=O)n3C |
1064 | O=C1CC(n2c(=O)oc3ccccc32)C2COC1O2 | [O][=C][C][C][Branch1][P][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][O][C][Ring1][P][O][Ring1][Branch1] | n14c(=O)oc2ccccc21.O=C1CC4C2COC1O2 |
1065 | Cc1nc2cccc(C(=O)NC3CCCCC3)c2o1 | [C][C][=N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][O][Ring2][Ring1][C] | Cc1nc2cccc6c2o1.C15CCCCC1.C46=O.N45 |
1066 | Cn1c(=O)c2c(-c3ccccc3)n(Cc3ccccc3)cc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=O] | Cn1c(=O)c2c6n4cc2n(C)c1=O.c16ccccc1.c15ccccc1.C45 |
1067 | Cn1c(=O)c2cn3c4ccccc4nnc3c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][Ring1][#Branch2][=C][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)c2cn3c4ccccc4nnc3c2n(C)c1=O |
1068 | Cn1c(=O)c2[nH]c(-c3ccc(Cl)cc3)c(O)c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][O][C][=Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)c2[nH]c4c(O)c2n(C)c1=O.c14ccc(Cl)cc1 |
1070 | CC(=O)c1c(Nc2ccc(C)cc2C)oc(C)cc1=O | [C][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][O][C][Branch1][C][C][=C][C][Ring1][S][=O] | c15c3oc(C)cc1=O.c14ccc(C)cc1C.CC5=O.N34 |
1072 | Nc1cc(N)nc(Sc2ncnc3ccccc23)n1 | [N][C][=C][C][Branch1][C][N][=N][C][Branch1][S][S][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15ncnc2ccccc12.Nc1cc(N)nc4n1.S45 |
1073 | O=C1CC(C(=O)Nc2c(Cl)cccc2Cl)C2(CCCCC2)O1 | [O][=C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | O=C1CC5C2(CCCCC2)O1.c14c(Cl)cccc1Cl.C35=O.N34 |
1074 | Cc1nc2nc(S(=O)(=O)N3CCOCC3)nn2c(C)c1C | [C][C][=N][C][=N][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C] | Cc1nc2nc(S4(=O)=O)nn2c(C)c1C.N14CCOCC1 |
1075 | COC(=O)c1sc(C(=O)OC)c(Cl)c1Cl | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=Ring1][#Branch2][Cl] | c14sc5c(Cl)c1Cl.C24=O.C35=O.CO2.O3C |
1077 | Cn1c(=O)n(-c2ccc(S(N)(=O)=O)cc2)c(=O)n1C | [C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C] | c13ccc(S(N)(=O)=O)cc1.Cn1c(=O)n3c(=O)n1C |
1078 | CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1C(C)C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][N][C][Branch1][C][C][C] | C3(=O)C1=C(N)Oc2cc(O)ccc2C1C(C)C.CC4.O34 |
1079 | Cn1c(CS(=O)(=O)c2ccc(Cl)cc2)c(C#N)c2ccccc21 | [C][N][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | Cn1c3c(C#N)c2ccccc21.C3S(=O)(=O)c1ccc(Cl)cc1 |
1080 | O=C(C1CCCCC1)N1CC(=O)N(CCc2ccccc2)C(O)C1 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][S] | N13CC(=O)N5C(O)C1.C14CCCCC1.c16ccccc1.O=C34.C5C6 |
1082 | Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | [C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | Cc1[nH]c(=O)[nH]c(=O)c1S3(=O)=O.c14ccc2c(c1)OCO2.N34 |
1083 | CCOC(=O)C=C1NC(C)(C)Cc2cc3c(cc21)OCCO3 | [C][C][O][C][=Branch1][C][=O][C][=C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][N][O][C][C][O][Ring1][Branch2] | C1=6NC(C)(C)Cc2cc3c(cc21)OCCO3.C4(=O)C=6.CC5.O45 |
1084 | COC(=O)c1cc(=O)n2c(-c3ccccc3)csc2n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][Ring1][O][=N][Ring1][S] | c15cc(=O)n2c6csc2n1.c16ccccc1.C45=O.CO4 |
1085 | O=C(c1c[nH]c2ccccc12)C(O)c1ccc(Cl)cc1 | [O][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13c[nH]c2ccccc12.c14ccc(Cl)cc1.O=C3C4O |
1086 | O=c1[nH]nc2nc(-c3ccccc3)c(-c3ccccc3)nn12 | [O][=C][NH1][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Branch1][Ring2][Ring1][C] | O=c1[nH]nc2nc4c5nn12.c14ccccc1.c15ccccc1 |
1087 | CCOc1ccc(Nn2c(N)c(O)[nH]c2=O)cc1 | [C][C][O][C][=C][C][=C][Branch1][S][N][N][C][Branch1][C][N][=C][Branch1][C][O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][#C] | c14ccc(Nn2c(N)c(O)[nH]c2=O)cc1.CC3.O34 |
1089 | Nc1ncnc2[nH]c(SCc3ccccc3Cl)nc12 | [N][C][=N][C][=N][C][NH1][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][C][=Ring1][=C] | Nc1ncnc2[nH]c6nc12.c15ccccc1Cl.S46.C45 |
1090 | Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c17nc2c(N)ncnc2[nH]1.Cc1ccc6cc1.C4(=O)C5.N46.S57 |
1091 | COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c18nc2c(N)ncnc2[nH]1.c15ccc7cc1.C4(=O)C6.CO5.N47.S68 |
1092 | NC(=O)Cn1c(SC2CCCCC2)nc2ccccc21 | [N][C][=Branch1][C][=O][C][N][C][Branch1][#Branch2][S][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n13c4nc2ccccc21.C15CCCCC1.NC(=O)C3.S45 |
1093 | Cc1c(Cl)cccc1N1CC(C(=O)Nc2nccs2)CC1=O | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=O] | Cc1c6cccc1Cl.N16CC5CC1=O.c14nccs1.C35=O.N34 |
1094 | N#Cc1cc2nnn(-c3cccc4ccccc34)c2cc1C#N | [N][#C][C][=C][C][N][=N][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][#N] | N#Cc1cc2nnn5c2cc1C#N.c15cccc2ccccc12 |
1095 | OCC1N(c2ccccc2)CCN1c1ccccc1 | [O][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15N3CCN14.c13ccccc1.c14ccccc1.OC5 |
1096 | O=C(CNC(=O)c1ccccc1)OC1CCCCC1 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][Ring1][=Branch1] | c16ccccc1.C14CCCCC1.O=C2C5.C36=O.N35.O24 |
1097 | Cc1cc(C)nc(SCC(=O)Nc2ncccn2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1cc(C)nc6n1.c15ncccn1.C4C3=O.S46.N35 |
1099 | Cc1nn(-c2cc(Cl)ccc2N)c(=O)c2ccccc12 | [C][C][=N][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | Cc1nn3c(=O)c2ccccc12.c13cc(Cl)ccc1N |
1100 | Cc1csc(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)n1 | [C][C][=C][S][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | C18CC(O)CN15.Cc1csc7n1.c16ccccc1.C48=O.C35=O.N47.O36 |
1101 | CC(C)c1nnc(NC(=O)c2cc3ccccc3o2)s1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][S][Ring1][P] | c16cc2ccccc2o1.c17nnc5s1.CC7C.C46=O.N45 |
1102 | N#Cc1ccc(Sc2nc3ccccc3[nH]2)cc1C#N | [N][#C][C][=C][C][=C][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][S][C][#N] | N#Cc1ccc5cc1C#N.c14nc2ccccc2[nH]1.S45 |
1104 | Cn1cnnc1SCC(=O)Nc1cccc2ccccc12 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cccc2ccccc12.Cn1cnnc16.C4C3=O.S46.N35 |
1106 | COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N][C][=C][Ring2][Ring1][Ring2] | c16nc(C)cc(C)c1C#N.c13ccc5cc1.C5(=O)C4.CO3.S46 |
1108 | OC(COc1ccccc1)CSc1nc2ccccc2o1 | [O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nc2ccccc2o1.c14ccccc1.OC(C3)C5.O34.S56 |
1109 | COc1cc(Cn2ccnc2)c(OC)cc1Cn1ccnc1 | [C][O][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][C][N][C][=C][N][=C][Ring1][Branch1] | c13cc7c4cc18.n15ccnc1.n16ccnc1.CO3.C57.O4C.C68 |
1110 | CC(C)(C)OC(=O)N1CCCC1C(=O)NC1CCCCCC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1] | C16CCCCCC1.N13CCCC17.CC5(C)C.C23=O.C47=O.O25.N46 |
1111 | COc1ccc(C(O)c2nccn2Cc2ccccc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c13ccc7cc14.c16nccn15.c18ccccc1.C67O.CO3.C58.O4C |
1112 | O=C(c1ccccc1)c1ccc(C(=O)N2CCOCC2)o1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][=N] | c16ccccc1.c14ccc5o1.N13CCOCC1.O=C46.C35=O |
1113 | O=C(CSc1ncn[nH]1)NCc1n[nH]c(=O)c2ccccc12 | [O][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c16n[nH]c(=O)c2ccccc12.c17ncn[nH]1.O=C3C5.S57.N34.C46 |
1114 | CCOC(=O)N1CCN(C(=O)c2ccco2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | N14CCN5CC1.c17ccco1.C34=O.C57=O.CC6.O36 |
1115 | Cc1cc(C)nc(Sc2nnc(C)c3ccccc23)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][S][C][=N][N][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c15nnc(C)c2ccccc12.Cc1cc(C)nc4n1.S45 |
1116 | COc1ccc(C(C)=O)cc1CSc1nnc(C)s1 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c12ccc4cc15.c16nnc(C)s1.C4(C)=O.CO2.C35.S36 |
1118 | CCC1C(=O)CN1S(=O)(=O)c1ccc(C)cc1 | [C][C][C][C][=Branch1][C][=O][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S2(=O)(=O)c1ccc(C)cc1.C13C(=O)CN12.CC3 |
1119 | O=C(CSc1nc2cc(Cl)ccc2s1)NCC1CCCO1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1] | c17nc2cc(Cl)ccc2s1.C16CCCO1.O=C3C5.S57.N34.C46 |
1120 | COc1ccc(CCc2nc(-c3nonc3N)no2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][=N][O][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c14ccc6cc1.c15nc7no1.c17nonc1N.C6C5.CO4 |
1121 | COc1nc(-n2nc(C)cc2C)nc(-n2nc(C)cc2C)n1 | [C][O][C][=N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | c13nc4nc5n1.n14nc(C)cc1C.n15nc(C)cc1C.CO3 |
1123 | c1ccc(-n2nnnc2SCc2ccc3nonc3c2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c15ccc2nonc2c1.c1ccc6cc1.n16nnnc17.S47.C45 |
1126 | CC(C)(CO)NC(=O)CSc1ccc(C(F)(F)F)cc1Cl | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c16ccc5cc1Cl.CC3(C)CO.C2(=O)C4.C5(F)(F)F.N23.S46 |
1127 | N#CCc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1 | [N][#C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc2c(c1)CCC2.c18ccc7cc1.C4(=O)C5.N#CC8.N47.O56 |
1128 | Cn1ccnc1Sc1nnnn1-c1ccccc1 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1ccnc13.c14nnnn12.c12ccccc1.S34 |
1129 | COc1ccc(Cc2nnc(-n3cccc3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][Ring1][#Branch2][C][=C][Ring1][P] | c14ccc6cc1.c15nnc7s1.n17cccc1.CO4.C56 |
1130 | CCOC(=O)c1[nH]c(C)c(-c2csc(NC(=O)C3CC3)n2)c1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][Ring1][O][C][=Ring1][P][C] | c18[nH]c(C)c%10c1C.c1%10csc7n1.C48=O.C59=O.C19CC1.CC6.O46.N57 |
1131 | COc1ncc2ccn(Cc3ccccc3)c2c1C#N | [C][O][C][=N][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][C][#N] | c14ncc2ccn5c2c1C#N.c16ccccc1.CO4.C56 |
1132 | O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1 | [O][=C][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][=C][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c2nnn4c2ncn16.c15ccccc1.c16ccccc1.C45 |
1133 | Cc1ccccc1-c1nnnn1C1CC(=O)C2OCC1O2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][Ring1][Branch2][O][Ring1][Branch1] | C13CC(=O)C2OCC1O2.Cc1ccccc14.c14nnnn13 |
1134 | CC12CCC(=O)N1c1ccccc1C(=O)N2c1ccccc1 | [C][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC12CCC(=O)N1c1ccccc1C(=O)N23.c13ccccc1 |
1135 | CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ncccn1 | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | c14ccc(Cl)cc1Cl.c15ncccn1.CC3C2=O.O34.N25 |
1136 | CC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | c17ccc5c(F)c1.N15CCN4CC1.c16cccs1.CC7=O.C46=O |
1137 | COc1cc2c(cc1OC)C(c1cccc(F)c1)N(C(C)=O)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring2][Ring1][Ring2] | c14cc2c(cc15)C(c1cccc(F)c1)N3CC2.C3(C)=O.CO4.O5C |
1138 | CS(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | N14CCc2cc(S5(=O)=O)ccc21.N15CCCCC1.CS4(=O)=O |
1139 | CCOC(=O)c1sc(NC(=O)c2cc3ccccc3o2)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][C][=Ring1][P][C] | c19cc2ccccc2o1.c18sc7nc1C.C48=O.C59=O.CC6.O46.N57 |
1140 | CC1(O)N(Cc2ccco2)C(=O)OC12CCCCC2 | [C][C][Branch1][C][O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][O][C][Ring1][=N][C][C][C][C][C][Ring1][=Branch1] | CC1(O)N3C(=O)OC12CCCCC2.c14ccco1.C34 |
1141 | CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] | c16ccc5c(F)c1.N15CCN4CC1.c17ccccc1.CC6=O.C47=O |
1142 | CCCC(=O)N1CCN(c2cc(C)c(C(C)=O)cc2F)CC1 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][F][C][C][Ring1][P] | c14cc(C)c5cc1F.N13CCN4CC1.CCCC3=O.C5(C)=O |
1143 | CCCC(=O)c1ccc(N2CCN(C(=O)CC)CC2)c(F)c1 | [C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring1][P] | c15ccc4c(F)c1.N14CCN3CC1.CCCC5=O.C3(=O)CC |
1145 | Cc1ccccc1NC(=O)C1CC(=O)OC12CCCCC2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][C][C][Ring1][=Branch1] | C15CC(=O)OC12CCCCC2.Cc1ccccc14.C35=O.N34 |
1146 | COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1ccccc1)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c13cc2c(cc14)C(C)N5CC2.S5(=O)(=O)c1ccccc1.CO3.O4C |
1147 | CC1(C)CC(=O)c2cc(C#N)c(=O)n(-c3ccc(Cl)cc3)c2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][S][C][Ring2][Ring1][=Branch1] | CC1(C)CC(=O)c2cc(C#N)c(=O)n4c2C1.c14ccc(Cl)cc1 |
1148 | O=C(NCCc1ccccc1)c1cc2c([nH]c1=O)CCCC2 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2] | c15cc2c([nH]c1=O)CCCC2.c16ccccc1.O=C35.C4C6.N34 |
1149 | Cc1cc(C)n(C)c(=O)c1C(=O)Nc1ccccc1Cl | [C][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1cc(C)n(C)c(=O)c14.c13ccccc1Cl.C24=O.N23 |
1151 | COCc1cc(C)nc2sc(C(=O)c3ccccc3)c(N)c12 | [C][O][C][C][=C][C][Branch1][C][C][=N][C][S][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring1][=Ring1][=C] | c17cc(C)nc2sc5c(N)c12.c16ccccc1.C56=O.CO4.C47 |
1152 | COc1ccc2c(c1)C(=O)C(C1(O)C(=O)N(C)c3ccccc31)CC2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][Ring2][Ring1][Ring2] | c14ccc2c(c1)C(=O)C(C1(O)C(=O)N(C)c3ccccc31)CC2.CO4 |
1153 | CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C][C][Branch1][C][C][C] | S6(=O)(=O)c1ccc(C)cc1.N14CCN6C17.C34=O.C7(C)C.CC5.O35 |
1154 | CCc1c(C)[nH]c2nnc(-c3ccccc3OC)n2c1=O | [C][C][C][=C][Branch1][C][C][NH1][C][=N][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Ring1][=N][C][Ring2][Ring1][C][=O] | c15c(C)[nH]c2nnc6n2c1=O.c16ccccc14.CC5.O4C |
1155 | CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] | c16ccc5c(F)c1.N15CCN4CC1.c17ccccc1.CCC6=O.C47=O |
1156 | Fc1ccccc1Nc1nc2nonc2n2nnnc12 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][N][=N][N][=C][Ring1][N][Ring1][Branch1] | c13nc2nonc2n2nnnc12.Fc1ccccc14.N34 |
1158 | FC(F)(F)c1nn2cc(-c3ccccc3)nc2s1 | [F][C][Branch1][C][F][Branch1][C][F][C][=N][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][S][Ring1][=C] | c14nn2cc5nc2s1.c15ccccc1.FC4(F)F |
1159 | CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c1ccc(O)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)N4C(=O)NC15.c15ccc(O)cc1.C4CO.CC3.O23 |
1160 | CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c1ccc(OC)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][Ring1][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | C2(=O)C1=C(C)N5C(=O)NC16.c16ccc4cc1.C5CO.CC3.O23.O4C |
1161 | c1ccc(-c2cn3nc(-c4ccccc4)cnc3n2)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Ring1][N][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15cn2nc6cnc2n1.c1ccc5cc1.c16ccccc1 |
1163 | CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1 | [C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | CC1CN3CCN14.c15cccs1.c16cccs1.C35=O.C46=O |
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