SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(C(=O)N2CCCC2)cc1NC(C)C | 1312949 | [C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][N][C][Branch1][C][C][C] | c14ccc7cc16.N13CCCC1.C37=O.C5(C)C.CO4.N56 |
O=C(NCCC1=CCCCC1)c1cc(-n2cnnn2)ccc1Cl | 228820 | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][Cl] | C4CC1=CCCCC1.c15cc6ccc1Cl.n16cnnn1.O=C35.N34 |
CC(Nc1cccc(C(N)=O)c1)C(=O)Nc1ccc(Cl)cc1 | 195882 | [C][C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14cccc6c1.c15ccc(Cl)cc1.CC3C2=O.C6(N)=O.N34.N25 |
O=C(CSc1nc(-c2cccs2)n[nH]1)NCc1cccs1 | 1594151 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1] | c17nc8n[nH]1.c18cccs1.c16cccs1.O=C3C5.S57.N34.C46 |
O=C(NC1CCOC2(CCOCC2)C1)c1cn(-c2ccccc2)nn1 | 1153276 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | C14CCOC2(CCOCC2)C1.c15cn6nn1.c16ccccc1.O=C35.N34 |
CC(C)(C)n1cc(-c2ccc(C(=O)N3CCCC3)cn2)cn1 | 48799 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][=N][C][=N][Ring2][Ring1][C] | c17ccc5cn1.n16cc7cn1.N14CCCC1.CC6(C)C.C45=O |
CCN(CCO)C(=O)Cc1coc2cc(C)c(C(C)C)cc12 | 1577508 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=N][Ring1][#Branch2] | c16coc2cc(C)c7cc12.C3(=O)C6.N345.C5CO.C7(C)C.CC4 |
CCc1c(C)nn(-c2ccc(C(C)O)cc2F)c1C | 539278 | [C][C][C][C][Branch1][C][C][=N][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][O][C][=C][Ring1][=Branch2][F][C][=Ring1][S][C] | c13c(C)nn5c1C.c15ccc4cc1F.C4(C)O.CC3 |
CC(=O)NCCC(=O)Nc1nc2c(C)ccc(C)c2s1 | 372929 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring1][O] | c16nc2c(C)ccc(C)c2s1.C5CC4=O.CC3=O.N35.N46 |
CC(C#N)OC(=O)Cn1ccc2ccc(Cl)cc21 | 856372 | [C][C][Branch1][Ring1][C][#N][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2] | n15ccc2ccc(Cl)cc21.CC4C#N.C3(=O)C5.O34 |
CCN(CCO)C(=O)CCc1c(C)nc2c(C#N)cnn2c1C | 1556223 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][=Ring1][N][C] | c16c(C)nc2c(C#N)cnn2c1C.C3(=O)CC6.N345.C5CO.CC4 |
COc1cccc(CSc2nc(C)cc(C)c2C(N)=O)c1 | 263053 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1] | c17nc(C)cc(C)c15.c13cccc6c1.C5(N)=O.CO3.C46.S47 |
O=C1Cc2cccc(C(=O)NC3CCCCCC3)c2N1 | 1171854 | [O][=C][C][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S][N][Ring2][Ring1][Ring1] | O=C1Cc2cccc6c2N1.C15CCCCCC1.C46=O.N45 |
CCn1nc(C)cc1C(=O)Nc1cnn(Cc2ccccc2F)c1 | 542449 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][=N] | n16nc(C)cc15.c18ccccc1F.c14cnn7c1.C35=O.CC6.N34.C78 |
Cc1ccccc1NC(=O)c1ccc(=O)n(Cc2ccccc2)c1 | 157654 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=C] | c15ccc(=O)n6c1.Cc1ccccc14.c17ccccc1.C35=O.N34.C67 |
O=C(COCCc1ccccc1)N1CCCC1c1noc(C2CC2)n1 | 1725970 | [O][=C][Branch1][=N][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | c16ccccc1.N13CCCC17.c17noc8n1.O=C3C4.C5C6.C18CC1.O45 |
Cc1nn(CCC(=O)N(C)CCC#N)c(C)c1Cl | 720513 | [C][C][=N][N][Branch1][#C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][Branch1][C][C][=C][Ring1][S][Cl] | Cc1nn4c(C)c1Cl.C4CC2=O.C3CC#N.N23C |
CC(C)(C)OC(=O)Nc1cccnc1NC(=O)C(C)(C)C | 506639 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | c17cccnc16.C4(=O)C(C)(C)C.CC5(C)C.C23=O.O25.N37.N46 |
Cn1nnc2cc(C(=O)Nc3ccc(Oc4cccnc4)nc3)ccc21 | 1352027 | [C][N][N][=N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2] | Cn1nnc2cc9ccc21.c18ccc6nc1.c17cccnc1.C59=O.N58.O67 |
CC(NC(=O)c1ccoc1)C(=O)Nc1ccccc1O | 649440 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c15ccccc1O.CC4C3=O.c16ccoc1.C26=O.N24.N35 |
Cc1ccc(CNC(=O)Cc2cccc(OCC#N)c2)cc1 | 1908868 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | Cc1ccc7cc1.c18cccc5c1.C3(=O)C8.C4C#N.C67.N36.O45 |
Cc1ccc(C(=O)CCC(=O)N2CCC(C(N)=O)C2)cc1 | 550030 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.C5(=O)CCC3=O.N13CCC4C1.C4(N)=O |
CC(CCC(C)(C)C)NC(=O)NCC(C)(O)c1ccsc1 | 1161290 | [C][C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1] | CC4CCC(C)(C)C.C5C6(C)O.c16ccsc1.C23=O.N24.N35 |
Cc1ccc(CNC(=O)c2ccc(Cn3ccccc3=O)o2)cc1 | 441525 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][O][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc9cc1.n17ccccc1=O.c16ccc8o1.C46=O.C59.N45.C78 |
COc1ccc(C(N)=O)cc1NC(=O)NC(C)c1c(C)nn(C)c1C | 882411 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c14ccc7cc16.c18c(C)nn(C)c1C.C7(N)=O.C23=O.C58C.CO4.N26.N35 |
CCCNC(=O)CCc1cccc2c1ccn2CC | 870458 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C] | c16cccc2c1ccn25.C3(=O)CC6.CCC4.N34.C5C |
Cc1cc(NC(=O)c2cccc(NC(=O)C(C)C)c2)no1 | 1588001 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][N][=N][O][Ring2][Ring1][Ring2] | c17cccc6c1.Cc1cc5no1.C4(=O)C(C)C.C37=O.N35.N46 |
CNCC(=O)OCc1ccc2c(c1)nc(C1CC1)n2C | 1117565 | [C][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C] | c16ccc2c(c1)nc7n2C.C5C3=O.C17CC1.CN5.O34.C46 |
CCOc1ccc(OCC(=O)Nc2ccnc(C)c2)cc1 | 296401 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18ccnc(C)c1.C5C3=O.CC4.O46.O57.N38 |
CC(C)S(=O)(=O)c1ccc(CC(=O)NCc2ncc[nH]2)cc1 | 1542428 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][S] | CC(C)S(=O)(=O)c1ccc6cc1.c15ncc[nH]1.C6C3=O.N34.C45 |
Cc1ccc(CNC(=O)c2scnc2C2CC2)c(C)c1 | 1343982 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6c(C)c1.c15scnc17.C35=O.C17CC1.C46.N34 |
Cc1c(C(=O)Nc2ccnc(Sc3ccccn3)c2)cnn1C | 937000 | [C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][=N][N][Ring2][Ring1][Branch1][C] | Cc1c6cnn1C.c15ccnc7c1.c18ccccn1.C46=O.N45.S78 |
O=C(OCc1cn2cc(Cl)cc(Cl)c2n1)c1ccccn1 | 952773 | [O][=C][Branch2][Ring1][=Branch1][O][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Ring1][Branch2][=N][Ring1][O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16cn2cc(Cl)cc(Cl)c2n1.c15ccccn1.O=C35.O34.C46 |
CCc1cnc(CCNC(=O)c2ccc(-c3cscn3)cc2)s1 | 1904078 | [C][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O][S][Ring2][Ring1][Branch1] | c16ccc9cc1.c17cnc8s1.c19cscn1.C8C5.C46=O.CC7.N45 |
CC1CCC(NC(=O)N2CCCC(CN3CCOCC3)C2)CC1 | 1691171 | [C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][C][C][Ring2][Ring1][=Branch1] | CC1CCC7CC1.N15CCCC8C1.N16CCOCC1.C45=O.N47.C68 |
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1cccc(F)c1)O2 | 1821167 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring2] | Cc1ccc2c(c1)NC(=O)C5(C)O2.c16cccc(F)c1.C35=O.N34.C46 |
CC(C)OCCCNC(=O)N1CCN(C(=O)c2ccco2)CC1 | 605863 | [C][C][Branch1][C][C][O][C][C][C][N][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.c19ccco1.C7CC8.CC6C.C34=O.C59=O.O67.N38 |
CC(CC(=O)N1CCCC1c1noc(C2CC2)n1)n1cccc1 | 1275218 | [C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][N][C][=C][C][=C][Ring1][Branch1] | CC4CC3=O.N13CCCC15.c15noc6n1.n14cccc1.C16CC1 |
CCC(C)c1ccc(-c2cc(C#N)nn2CC(N)=O)cc1 | 1129091 | [C][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][Ring1][C][#N][=N][N][Ring1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][P] | c15cc(C#N)nn13.c14ccc5cc1.CCC4C.C3C(N)=O |
Cc1ccccc1CN(C)C(=O)CN1CCN(CC(C)O)CC1 | 958446 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2] | Cc1ccccc16.N14CCN5CC1.C2(=O)C4.C5C(C)O.N23C.C36 |
COc1cccc(CNC(=O)NC(C)C(C)CO)c1OC | 1166570 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][O][=C][Ring1][P][O][C] | c14cccc8c15.C7(C)C(C)CO.C23=O.CO4.C68.N26.N37.O5C |
CN(CC1CCCO1)C(=O)NCC(=O)N1CCc2sccc2C1 | 1140364 | [C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N15CCc2sccc2C1.C18CCCO1.C7C5=O.CN36.C34=O.C68.N47 |
COc1c(F)cc(NC(=O)C2CCCN2C(=O)C(C)C)cc1F | 766350 | [C][O][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2][F] | c15c(F)cc6cc1F.C17CCCN14.C4(=O)C(C)C.C37=O.CO5.N36 |
CCc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1 | 469596 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][S][Ring1][S] | c15ccc(S4(=O)=O)s1.C16(O)CCCC1.CC5.N34.C36 |
Cc1cccc(NC(=O)Nc2cccn3nc(C4CCC4)nc23)c1 | 875137 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=C][Ring1][=N][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | c18cccn2nc9nc12.Cc1cccc7c1.C19CCC1.C56=O.N57.N68 |
Cc1ccccc1OCc1nc(C(=O)NC2CC2)cs1 | 469268 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][S][Ring1][O] | Cc1ccccc15.c18nc7cs1.C37=O.C16CC1.O45.C48.N36 |
COc1ccc(CN(C)CC(F)F)c(Cl)c1OC | 1431991 | [C][O][C][=C][C][=C][Branch1][N][C][N][Branch1][C][C][C][C][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][=C][O][C] | c12ccc6c(Cl)c13.C5C(F)F.N45C.CO2.C46.O3C |
Cc1c(CCNC(=O)N(C)Cc2ccc(Cl)c(F)c2)cnn1C | 1334892 | [C][C][=C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][N][Ring2][Ring1][Branch1][C] | c18ccc(Cl)c(F)c1.Cc1c7cnn1C.C7C5.C34=O.N46C.N35.C68 |
c1cc(CN2CCCn3cnc(COCC4CC4)c3C2)ccn1 | 1492753 | [C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][C][N][C][=N][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring1][S][=C][C][=N][Ring2][Ring1][#Branch1] | N17CCCn2cnc8c2C1.c1cc%10ccn1.C19CC1.C7%10.C58.O56.C69 |
COC(=O)c1c(NC(=O)N(C)CCO)sc2c1CCC2 | 1775545 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][S][C][=C][Ring1][=N][C][C][C][Ring1][Branch1] | c18c7sc2c1CCC2.C38=O.C45=O.N56C.C6CO.CO3.N47 |
CCc1sc(C(=O)NCc2cccs2)cc1C | 484124 | [C][C][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=Ring1][=C][C] | c16sc5cc1C.c17cccs1.C35=O.CC6.N34.C47 |
Cc1nc(-c2c[nH]c(C(=O)N3CC(O)C3)c2)cs1 | 849264 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Ring1][Branch1][=C][Ring1][N][=C][S][Ring1][P] | Cc1nc6cs1.c16c[nH]c5c1.N14CC(O)C1.C45=O |
COc1ccccc1C(C#N)NCc1ccc(F)cc1 | 321790 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c12ccccc15.c16ccc(F)cc1.C35C#N.CO2.N34.C46 |
O=C(c1ccc2[nH]cnc2c1)N1CCC(COc2ccccn2)CC1 | 1075979 | [O][=C][Branch1][=C][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][Branch1][O][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] | c16ccc2[nH]cnc2c1.N13CCC7CC1.c15ccccn1.O=C36.C47.O45 |
CN(C)c1cccc(OC(C)(C)C(=O)N2CCNCC2)c1 | 423661 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16cccc5c1.C4(C)(C)C3=O.N13CCNCC1.CN6C.O45 |
CC(C)NC(=O)Cc1cc(-c2ccc(F)cc2)on1 | 215468 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N] | c16ccc(F)cc1.c15cc6on1.C3(=O)C5.CC4C.N34 |
CC1CCCCN1C(=O)CS(=O)(=O)c1ccccc1 | 129827 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CS(=O)(=O)c1ccccc1.CC1CCCCN12 |
CCCOc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1 | 133546 | [C][C][C][O][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][C][=C][Ring2][Ring1][C] | N14CCC2(CC1)OCCO2.c16ccc7cc1.CCC5.C47=O.O56 |
CC(C)Cn1cc(NC(=O)N2CCOCC2)c2ccccc2c1=O | 148284 | [C][C][Branch1][C][C][C][N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | n16cc5c2ccccc2c1=O.N14CCOCC1.CC(C)C6.C34=O.N35 |
O=C(NCc1c(F)cccc1OC(F)F)c1ccc2nncn2c1 | 1049674 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] | c16ccc2nncn2c1.c17c4cccc1F.O4C(F)F.O=C36.N35.C57 |
COC(=O)C1CCN(C(=O)CCOC(C)C)c2ccccc21 | 1731012 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | C3(=O)C1CCN4c2ccccc21.C4(=O)CC5.C6(C)C.CO3.O56 |
CC(O)CNC(=O)c1cccc(NC(=O)C2CCCCC2)c1 | 1933980 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C] | c18cccc6c1.C17CCCCC1.CC(O)C5.C38=O.C47=O.N35.N46 |
COc1ccc(N(C)C(=O)c2ccc([S+](C)[O-])cc2)cn1 | 887797 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1] | c16ccc([S+](C)[O-])cc1.c14ccc5cn1.N35C.C36=O.CO4 |
Cc1nccn1-c1ccc(NC(=O)Nc2cccc(Cl)c2)cn1 | 1397521 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring1][P] | c17ccc5cn1.c16cccc(Cl)c1.Cc1nccn17.C34=O.N35.N46 |
OCc1cccc(Oc2ccccc2C(F)(F)F)n1 | 724206 | [O][C][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][P] | c15cccc3n1.c14ccccc16.C6(F)(F)F.OC5.O34 |
COc1ccc(CN2C(=O)C(=O)c3cc(C)cc(C)c32)cc1OC | 105365 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring2][O][C] | C6N1C(=O)C(=O)c2cc(C)cc(C)c21.c14ccc6cc15.CO4.O5C |
COCC(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1 | 588865 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N] | C17CCN6CC1.S6(=O)(=O)C1CC1.C4C3=O.CO4.N35.C57 |
O=C(Nc1ccc2nc(CO)[nH]c2c1)c1ccccn1 | 865449 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][N][=C][Branch1][Ring1][C][O][NH1][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccc2nc6[nH]c2c1.c15ccccn1.O=C35.N34.C6O |
N#Cc1ccc(CNc2cccc(-c3nnnn3C3CC3)c2)c(F)c1 | 1702741 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=C][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc6c(F)c1.c15cccc8c1.c18nnnn17.C17CC1.C46.N45 |
Cc1ccc(-c2ncco2)cc1NC(=O)NCCc1cccnc1 | 1323959 | [C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1ccc8cc16.c17cccnc1.c18ncco1.C34=O.C5C7.N36.N45 |
CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1 | 128289 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][P] | S4(=O)(=O)c1ccccc1Cl.c16ccc5cc1.C36=O.CN3.N45 |
CN(CC1CCCO1)C(=O)Cc1ccc(N2CCCC2=O)cc1 | 819876 | [C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c16ccc7cc1.N17CCCC1=O.C15CCCO1.C3(=O)C6.CN34.C45 |
Cc1cc(C)n(C2CN(C(=O)c3cc(-c4ccccc4O)n[nH]3)C2)n1 | 1401235 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][P][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][NH1][Ring1][N][C][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n7n1.c18ccccc1O.c16cc8n[nH]1.C17CN5C1.C56=O |
CCc1ccccc1N1CC(C(=O)N2CCCCC2C)CC1=O | 330431 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][=C][=O] | c15ccccc16.N16CC4CC1=O.N13CCCCC1C.C34=O.CC5 |
COc1ccc(C(=O)NC(c2cccs2)c2cccs2)nn1 | 1185547 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring2][Ring1][Ring2] | c14ccc6nn1.c17cccs1.c18cccs1.C36=O.C578.CO4.N35 |
Cc1ccc(-n2ncc3c(C)n[nH]c(=O)c32)c(C)c1 | 388320 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][N][=C][C][C][Branch1][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][C] | n14ncc2c(C)n[nH]c(=O)c21.Cc1ccc4c(C)c1 |
O=C(C1CCC1)N1CCC(c2nnc(-c3ccsc3)o2)CC1 | 305024 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][C][C][Ring1][S] | N14CCC6CC1.c16nnc7o1.c17ccsc1.C15CCC1.O=C45 |
CCCC1CN(C(=O)C(C)Oc2ccc(SC)cc2)CCO1 | 1330924 | [C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][C][O][Ring2][Ring1][Ring1] | C16CN3CCO1.c15ccc7cc1.C3(=O)C4C.CCC6.O45.S7C |
O=C(Nc1cccc(NC(=O)N2CCOCC2)c1)C1CC1 | 392353 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][C][C][C][Ring1][Ring1] | c16cccc7c1.N15CCOCC1.O=C38.C45=O.C18CC1.N36.N47 |
CCc1nc(C(C)(C)NC(=O)c2cccc(Cl)c2)no1 | 1170224 | [C][C][C][=N][C][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][C] | c15cccc(Cl)c1.c16nc7no1.C47(C)C.C35=O.CC6.N34 |
CS(=O)(=O)c1ccccc1C(=O)Nc1sccc1C#N | 93181 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N] | CS(=O)(=O)c1ccccc14.c13sccc1C#N.C24=O.N23 |
CC(C)(C(=O)N1CCC(C(N)=O)C1)c1ccccc1F | 938895 | [C][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.CC4(C)C2=O.N12CCC3C1.C3(N)=O |
CC(NS(=O)(=O)c1cnn(C)c1)C(=O)NC(C)C1CCCCC1 | 1728952 | [C][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | S5(=O)(=O)c1cnn(C)c1.C16CCCCC1.CC3C2=O.C46C.N35.N24 |
COC(=O)C(C)N1CCC(OCc2ccc(F)cc2)CC1 | 1741885 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N16CCC5CC1.c17ccc(F)cc1.C3(=O)C6C.CO3.O45.C47 |
COc1cccc(NC(=O)NCC(C)(O)c2ccco2)c1OC | 1080663 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1][O][C] | c15cccc8c16.C7C9(C)O.c19ccco1.C34=O.CO5.N38.N47.O6C |
Cc1ccc(CNc2cccc(-n3nnnc3C)c2)s1 | 486634 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring1][N][S][Ring2][Ring1][Ring1] | c15cccc7c1.Cc1ccc6s1.n17nnnc1C.C46.N45 |
CC(=O)N1CCN(CC(=O)c2ccc(CC(C)C)cc2)CC1 | 558017 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | N13CCN4CC1.c15ccc6cc1.C4C5=O.C6C(C)C.CC3=O |
CCCS(=O)(=O)N1CCCC1c1ccc(Cl)cc1 | 463488 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ccc(Cl)cc1.CCCS2(=O)=O.N12CCCC13 |
Cc1noc(COC(=O)c2ccc(-c3ccccc3F)o2)n1 | 1051504 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][=N][Ring2][Ring1][Branch1] | c18ccccc1F.Cc1noc7n1.c16ccc8o1.C46=O.C57.O45 |
COC(=O)C1C(=O)C(C(=O)OC)C(C)N(C)C1C | 1631150 | [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][N][Branch1][C][C][C][Ring1][=N][C] | C14C(=O)C5C(C)N(C)C1C.C24=O.C35=O.CO2.O3C |
O=C(NC1CCCc2nc(-c3cccnc3)ncc21)c1ccsc1 | 215885 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][Ring1][S][C][C][=C][S][C][=Ring1][Branch1] | N4C1CCCc2nc6ncc21.c16cccnc1.c15ccsc1.O=C45 |
COC(=O)c1cc(C)ccc1Oc1ncccc1N | 120922 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N] | c15cc(C)ccc14.c13ncccc1N.C25=O.CO2.O34 |
O=c1c(Cl)c(Cl)cnn1Cc1coc(-c2ccccc2)n1 | 480401 | [O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=N][N][Ring1][Branch2][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | O=c1c(Cl)c(Cl)cnn13.c14coc5n1.c15ccccc1.C34 |
Cc1cc(N2CCC(=O)CC2)nc(-c2cnccn2)n1 | 614211 | [C][C][=C][C][Branch1][N][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc3nc4n1.N13CCC(=O)CC1.c14cnccn1 |
CCn1c(SCC(=O)N2CCCCC2C(N)=O)nnc1C1CC1 | 394894 | [C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=O][=N][N][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | n16c7nnc18.N13CCCCC15.C4C3=O.C5(N)=O.C18CC1.CC6.S47 |
O=C(NCC1NCCc2c(O)cccc21)c1ccccc1 | 1528886 | [O][=C][Branch2][Ring1][Ring2][N][C][C][N][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C4C1NCCc2c(O)cccc21.c15ccccc1.O=C35.N34 |
Cc1ccccc1SCc1nnc2n(C)c(=O)c3ccccc3n12 | 823499 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=N][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][Ring1][N] | c15nnc2n(C)c(=O)c3ccccc3n12.Cc1ccccc16.S46.C45 |
C#CC(CC)(CC)NC(=O)CCNC(=O)c1ccccc1Cl | 1634057 | [C][#C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C#CC4(CC)CC.c16ccccc1Cl.C2(=O)CC5.C36=O.N24.N35 |
CN1C(=O)C2(CCN(c3ncnc4c3CCC4)CC2)c2ccccc21 | 1007186 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | CN1C(=O)C2(CCN5CC2)c2ccccc21.c15ncnc2c1CCC2 |
O=C(Nc1ccccc1)c1ccccc1OCc1nnnn1C1CC1 | 1061363 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | c16ccccc14.c15ccccc1.c17nnnn18.O=C26.C18CC1.N25.O34.C37 |
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