SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
NC(=O)c1ccc(NC(=O)Cc2ccsc2)cc1 | 250694 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][#C] | c15ccc4cc1.c16ccsc1.C3(=O)C6.NC5=O.N34 |
O=C(NCc1csc(=O)[nH]1)c1ccc2ccccc2c1O | 1333380 | [O][=C][Branch1][=N][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O] | c15ccc2ccccc2c1O.c16csc(=O)[nH]1.O=C35.N34.C46 |
CSc1ccc(C(C)NC(=O)c2cccc3cn[nH]c23)cc1 | 391787 | [C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c16cccc2cn[nH]c12.c18ccc7cc1.C57C.C46=O.CS8.N45 |
O=C(Oc1ccccc1)c1ccc(N2CCNC2=O)cc1 | 746570 | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c15ccc6cc1.c14ccccc1.N16CCNC1=O.O=C35.O34 |
Cc1cccc(N(CCC(N)=O)Cc2nc(-c3ccco3)oc2C)c1 | 947381 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2] | Cc1cccc6c1.c17nc8oc1C.C4CC(N)=O.c18ccco1.N456.C57 |
CCCCNC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O | 133412 | [C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O] | c15cc(O)c2c(c1)OC(C)(C)CC2=O.CCCC6.C3(=O)C4.N36.O45 |
CC(NC(=O)Cc1ccccc1)C1COc2ccccc2O1 | 11759 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c16ccccc1.C3(=O)C6.CC45.N34 |
COC(=O)C(NC(=O)c1ccc(OC)c(F)c1)C(C)C | 459365 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][Branch1][C][C][C] | c16ccc4c(F)c1.C2(=O)C5C(C)C.C36=O.CO2.N35.O4C |
NC(=O)c1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1 | 1617797 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.c17cccc8c1.C8(F)(F)F.NC5=O.C36=O.N34.C47 |
COc1cc2c(cc1OC)C(=O)C(Sc1nc(C)c(C)[nH]1)C2 | 466638 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][Branch1][#C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][NH1][Ring1][#Branch1][C][Ring2][Ring1][C] | c13cc2c(cc14)C(=O)C6C2.c15nc(C)c(C)[nH]1.CO3.O4C.S56 |
Cc1cc(N2CCC(c3nc(C)no3)CC2)nc(N)n1 | 680936 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][N][=N][C][Branch1][C][N][=N][Ring2][Ring1][Ring1] | Cc1cc4nc(N)n1.N14CCC5CC1.c15nc(C)no1 |
CC(C)Oc1ccc(C(=O)Nc2ccc(C#N)cc2)cn1 | 1216166 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=N][Ring1][P] | c16ccc(C#N)cc1.c15ccc7cn1.CC4C.C37=O.O45.N36 |
CN(CC1CC1)C(=O)CN1C(=O)C(C)(C)c2cc(Cl)ccc21 | 1013674 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N] | C3(=O)CN1C(=O)C(C)(C)c2cc(Cl)ccc21.CN34.C15CC1.C45 |
CC(O)c1nc2ccccc2n1Cc1noc(-c2ccoc2)n1 | 1542977 | [C][C][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=N][O][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2] | c14nc2ccccc2n13.c15noc6n1.c16ccoc1.CC4O.C35 |
CC(Cc1cccs1)NC(=O)c1ccc2c(c1)OCO2 | 449633 | [C][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c16cccs1.CC4C6.C35=O.N34 |
CC(C)CNC(=O)C(C)NC(C)c1ccc(F)c(Cl)c1 | 901970 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(F)c(Cl)c1.C2(=O)C4C.CC(C)C3.C56C.N23.N45 |
O=C(CN1CCCOC1=O)NC(c1ccccc1)c1cccc(F)c1 | 1310029 | [O][=C][Branch1][O][C][N][C][C][C][O][C][Ring1][=Branch1][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | N14CCCOC1=O.c16cccc(F)c1.c15ccccc1.O=C2C4.C356.N23 |
COCC(C)NC(=O)c1cc(N)cc(S(C)(=O)=O)c1 | 576905 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] | c15cc(N)cc(S(C)(=O)=O)c1.C3C4C.C25=O.CO3.N24 |
COc1cccc(OCc2ccc(C(=O)Nc3nccc(C)n3)o2)c1 | 396128 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][O][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][O][Ring1][#C][=C][Ring2][Ring1][#Branch1] | c16cccc7c1.c18nccc(C)n1.c1%10ccc9o1.C49=O.CO6.O57.C5%10.N48 |
COCCOCCNC(=O)c1ccc(C)cc1O | 592676 | [C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O] | c17ccc(C)cc1O.C3C4.C5C6.C27=O.CO3.O45.N26 |
CCOc1ncnc(Nc2ccccc2CC)c1N | 537538 | [C][C][O][C][=N][C][=N][C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][#C][N] | c14ncnc5c1N.c16ccccc17.CC3.O34.N56.C7C |
Cc1ccc(C(CNC(=O)C(C)n2cccn2)N2CCOCC2)o1 | 596279 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] | Cc1ccc7o1.N14CCOCC1.C3(=O)C6C.n16cccn1.C47C5.N35 |
CCn1nc(C)c2c(C(=O)OCc3ccc(OC)cc3)cc(C)nc21 | 401899 | [C][C][N][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Branch1][C][C][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] | n18nc(C)c2c7cc(C)nc21.c19ccc6cc1.C47=O.CC8.O45.C59.O6C |
CC1=C(C(=O)OC(C)C)C(C=Cc2ccccc2)NC(=O)N1 | 1586118 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] | CC1=C(C3=O)C(C=5)NC(=O)N1.C=5c1ccccc1.C4(C)C.O34 |
CC(C)CC(C#N)CC(=O)NCc1ccc2c(c1)OCO2 | 1127179 | [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | CC(C)CC(C#N)CC3=O.c15ccc2c(c1)OCO2.N34.C45 |
O=C(NCC#Cc1ccc(N2CCNC2=O)cc1)c1ccc(=O)[nH]c1 | 1930355 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][#C][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | C4C#Cc1ccc6cc1.c15ccc(=O)[nH]c1.N16CCNC1=O.O=C35.N34 |
CCOc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 | 1844198 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | O6S(=O)(=O)c1cccc2cnccc12.c15ccc6cc1.CC4.O45 |
Cc1cnn(C2CCCN(C(=O)CCn3ccc4ccccc43)C2)c1 | 933152 | [C][C][C][=N][N][Branch2][Ring1][S][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2] | n16ccc2ccccc21.C17CCCN5C1.Cc1cnn7c1.C5(=O)CC6 |
COC(=O)C1CCN(C(=O)c2cc(C)c(C)s2)c2ccccc21 | 1318994 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | C3(=O)C1CCN4c2ccccc21.c15cc(C)c(C)s1.C45=O.CO3 |
Cc1ncsc1CNC(=O)c1cccc(-n2cccn2)n1 | 1115308 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O] | c15cccc7n1.Cc1ncsc16.n17cccn1.C35=O.C46.N34 |
Cc1cc(C)cc(C(=O)N(C)CC(=O)Nc2cc(C)on2)c1 | 983039 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1cc7cc(C)c1.c16cc(C)on1.C5C4=O.C37=O.N35C.N46 |
Cn1cc(C(=O)Nc2ccccc2)c(C(=O)Nc2ccccc2)n1 | 335254 | [C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cn1cc8c7n1.c15ccccc1.c16ccccc1.C38=O.C47=O.N35.N46 |
CCOC(=O)CC(NC(=O)c1ccncc1F)c1ccc(F)cc1 | 1181339 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccncc1F.c17ccc(F)cc1.C2(=O)CC57.C36=O.CC4.O24.N35 |
COCc1cccc(NCC(=O)N(C)C(C)C)c1 | 699218 | [C][O][C][C][=C][C][=C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][Ring1][#C] | c17cccc6c1.C4C2=O.N25C.C5(C)C.CO3.C37.N46 |
Cc1cccc(C(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)n1 | 941605 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][=Ring1][#C][=N][Ring2][Ring1][Branch2] | Cc1cccc7n1.N15CCCCCC1.c16ncn8n1.C8C5=O.C47=O.N46 |
CCOC(=O)c1ccc(Nc2ncnc(NC(C)(C)C)c2N)cc1 | 536981 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][N][C][=C][Ring2][Ring1][Ring1] | c16ncnc7c1N.c19ccc8cc1.C5(C)(C)C.C39=O.CC4.O34.N68.N57 |
O=C(CSc1cccc(C(F)(F)F)c1)N1CCCC1 | 1039482 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | c15cccc4c1.N12CCCC1.O=C2C3.C4(F)(F)F.S35 |
CNC(CC(=O)OC)C(=O)c1ccc(Cl)c(C)c1 | 1068907 | [C][N][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2] | C3(CC2=O)C4=O.c14ccc(Cl)c(C)c1.CN3.O2C |
CN(C)C(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1N | 1517811 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N] | c16ccc4cc1N.c13ccccc15.C4(F)(F)F.CN2C.C23=O.S56 |
O=C(OCc1ccccn1)c1ccc(C(F)(F)F)cc1 | 819039 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccc6cc1.c15ccccn1.C6(F)(F)F.O=C24.O23.C35 |
Cn1cc(C(=O)OCc2ccc(-n3ccnc3)nc2)c(C(C)(C)C)n1 | 1429323 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch2] | Cn1cc6c7n1.c18ccc9nc1.n19ccnc1.C7(C)(C)C.C46=O.O45.C58 |
CCn1nc(C)c(CNC(=O)c2cccnc2)c1C | 395855 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][S][C] | n16nc(C)c7c1C.c15cccnc1.C35=O.CC6.C47.N34 |
Cc1onc(-c2ccccc2)c1C(=O)NCCOCC(C)C | 760396 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][C][C] | Cc1onc8c17.c18ccccc1.C5C(C)C.C37=O.C6C4.N36.O45 |
CCOc1ccc(C(=O)NCc2cscn2)cc1 | 1839188 | [C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][#C] | c15ccc7cc1.c18cscn1.C37=O.CC4.O45.N36.C68 |
CCOC(=O)CCOC(=O)c1sccc1Br | 1226070 | [C][C][O][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br] | c16sccc1Br.C2(=O)CC5.C36=O.CC4.O24.O35 |
CCCn1nc(-c2cc(C)cc(C)c2OC)cc(CO)c1=O | 1711620 | [C][C][C][N][N][=C][Branch1][P][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][Ring1][C][O][C][Ring2][Ring1][C][=O] | n14nc6cc5c1=O.c16cc(C)cc(C)c13.CCC4.O3C.C5O |
COC(=O)c1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1 | 1822610 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c15ncnc2c1cnn28.c17cccc6c1.c18ccccn1.C47=O.CO4.N56 |
CC(C)CC(C)NC(=O)NCC(C)(C)c1ccncc1 | 1409521 | [C][C][Branch1][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | CC(C)CC4C.c16ccncc1.C5C6(C)C.C23=O.N24.N35 |
CCCC(=O)Nc1nnc(-c2ccc(C)c(N)c2)s1 | 805653 | [C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2][S][Ring1][=N] | c15ccc(C)c(N)c1.c14nnc5s1.CCCC3=O.N34 |
CNS(=O)(=O)c1cccc(C(=O)N(C)C2CCC(C)CC2)c1 | 1627239 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | S4(=O)(=O)c1cccc6c1.C15CCC(C)CC1.C36=O.N35C.CN4 |
CCNC(=O)c1onc(-c2ccc(OC)cc2)c1N | 1710470 | [C][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][=N][N] | c16onc7c1N.c17ccc4cc1.C36=O.CC5.N35.O4C |
N#CCc1cc(C2CC2)n(-c2ccc(Cl)cc2)n1 | 552565 | [N][#C][C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][#C] | c13cc5n4n1.c14ccc(Cl)cc1.N#CC3.C15CC1 |
CCC1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)oc2C)C1 | 1274416 | [C][C][C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][O][C][=Ring1][O][C][C][Ring2][Ring1][Ring2] | c15cc(S4(=O)=O)oc1C.C16CCCN3C1.C35=O.N4(C)C.CC6 |
Nc1ccc(SCCC(=O)Nc2ccccc2F)cc1 | 1617114 | [N][C][=C][C][=C][Branch2][Ring1][C][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1] | Nc1ccc6cc1.c15ccccc1F.C4CC3=O.S46.N35 |
CCCn1c(N2CCN(CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C | 359959 | [C][C][C][N][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][C][=C][Ring1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n15c4nc2c1c(=O)[nH]c(=O)n2C.N14CCN3CC1.CCC5.C3CO |
CCn1nccc1NC(=O)c1oc2ccc(OC)cc2c1C | 235654 | [C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][C] | c16oc2ccc4cc2c1C.n17nccc15.C36=O.CC7.N35.O4C |
CC(=O)c1cc(C(=O)N(CC(O)c2ccc(F)cc2)C2CC2)n(C)c1 | 1462631 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Ring2][Ring1][=Branch1] | c17cc6n(C)c1.c18ccc(F)cc1.C4C8O.CC7=O.C36=O.N345.C15CC1 |
CCOCC1CCCN(C(=O)c2cc(SC)ccc2Cl)C1 | 1691945 | [C][C][O][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][Cl][C][Ring1][P] | c16cc8ccc1Cl.C17CCCN3C1.C36=O.CC4.O45.C57.S8C |
CCn1c(SCC(=O)NCC(C)C)nnc1-c1ccco1 | 177107 | [C][C][N][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=N][N][=C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | n15c6nnc17.c17ccco1.C4C2=O.C3C(C)C.CC5.S46.N23 |
O=C(NCCOc1ccc(F)cc1)NCc1cccs1 | 403636 | [O][=C][Branch1][S][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1] | c15ccc(F)cc1.c18cccs1.O=C23.C6C4.N26.O45.N37.C78 |
COC(=O)C(C)(C)CNC(=O)c1cccc(OC)c1F | 1739686 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F] | c16cccc4c1F.C2(=O)C(C)(C)C5.C36=O.CO2.N35.O4C |
CCc1nsc(N2CCCN(C(=O)CCc3ccccn3)CC2)n1 | 1083600 | [C][C][C][=N][S][C][Branch2][Ring1][#Branch2][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | N15CCCN4CC1.c16nsc5n1.c17ccccn1.C4(=O)CC7.CC6 |
CCCn1c(-c2cccs2)ccc(C(C)(C)O)c1=O | 1250473 | [C][C][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#C][=O] | n13c5ccc4c1=O.c15cccs1.C4(C)(C)O.CCC3 |
CCC(C)NC(=O)CCNC(=O)Nc1cccc(F)c1 | 629528 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccc(F)c1.C2(=O)CC6.CCC5C.C34=O.N25.N36.N47 |
Cc1cc(Br)ccc1NC(=O)C(C)N1CCOCC1 | 1823614 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cc(Br)ccc14.N13CCOCC1.C2(=O)C3C.N24 |
Cc1ccc(C(C(=O)NC2CCCCC2)N(C)C)cc1 | 796749 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.C15CCCCC1.C46C3=O.N4(C)C.N35 |
Cc1nn(C)c(=O)c(C(=O)N(Cc2ccc(Cl)cc2)C2CC2)c1C | 1124894 | [C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch1][C] | Cc1nn(C)c(=O)c6c1C.c17ccc(Cl)cc1.C36=O.N345.C15CC1.C47 |
CC(C)(CNC(=O)NC1CC1)c1ccc2c(c1)OCCO2 | 816844 | [C][C][Branch1][C][C][Branch1][=N][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.CC7(C)C5.C34=O.C16CC1.N35.N46 |
COC(=O)c1cccc2c1CCCN2C(=O)COc1ccccc1 | 380133 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cccc2c1CCCN24.c16ccccc1.C4(=O)C5.C37=O.CO3.O56 |
NC(=O)c1cccc(COC(=O)c2cc(-c3ccc(F)cc3)on2)c1 | 1220941 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N][=C][Ring2][Ring1][=Branch1] | c17cccc8c1.c19ccc(F)cc1.c16cc9on1.NC7=O.C46=O.C58.O45 |
CC(OCC1CCCCO1)C(=O)Nc1cccc(N)c1 | 1794850 | [C][C][Branch1][O][O][C][C][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c15cccc(N)c1.C16CCCCO1.CC3C2=O.O34.C46.N25 |
CC(=O)N(C)CC(=O)Nc1cccc2c1OCCO2 | 665883 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] | c16cccc2c1OCCO2.C5C4=O.CC3=O.N35C.N46 |
Cc1cccc(CNC(=O)Cn2c(C)c(C)sc2=O)c1 | 754840 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1] | n15c(C)c(C)sc1=O.Cc1cccc6c1.C3(=O)C5.C46.N34 |
CC(O)CN1CCN(Cc2csc(C3CCCC3)n2)CC1 | 945233 | [C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][Ring1][P] | N14CCN5CC1.c16csc7n1.C17CCCC1.CC(O)C4.C56 |
Cc1occc1COC(=O)c1nn(C(C)C)c(=O)c2ccccc12 | 1053390 | [C][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] | c15nn6c(=O)c2ccccc12.Cc1occc17.C35=O.C6(C)C.C47.O34 |
COc1cc(Cl)ccc1C(=O)NCCc1nnc2ccccn12 | 1685337 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c17nnc2ccccn12.c14cc(Cl)ccc16.C36=O.C5C7.CO4.N35 |
COC(=O)C1CN(C(=O)Cc2cccc(F)c2)c2ccccc2O1 | 597688 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | C15CN4c2ccccc2O1.c16cccc(F)c1.C4(=O)C6.C35=O.CO3 |
C#CCOc1ccc(CCNC(=O)c2cc(C)on2)cc1 | 941052 | [C][#C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][P] | c15ccc8cc1.c17cc(C)on1.C#CC4.C8C6.C37=O.O45.N36 |
Cc1[nH]c2ccccc2c1-c1cn2c(C)csc2n1 | 1765459 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=N][Ring1][=Branch2] | Cc1[nH]c2ccccc2c13.c13cn2c(C)csc2n1 |
Cc1cccc(NC(=O)c2cccnc2N2CCCC2)c1 | 1625359 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Cc1cccc5c1.c16cccnc14.N14CCCC1.C36=O.N35 |
CCN(C)c1ccccc1NC(=O)CCc1cscn1 | 994333 | [C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=N][Ring1][Branch1] | c14ccccc15.C2(=O)CC6.c16cscn1.N34C.CC3.N25 |
Cc1ccc(=O)n(C(C)C(=O)N2CCCc3ccccc32)n1 | 1826081 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=Ring2][Ring1][Branch1] | N14CCCc2ccccc21.Cc1ccc(=O)n5n1.C5(C)C4=O |
CCc1nc(CNc2cc(F)ccc2Cl)cs1 | 1289420 | [C][C][C][=N][C][Branch1][#C][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl][=C][S][Ring1][#C] | c14cc(F)ccc1Cl.c15nc6cs1.CC5.C36.N34 |
C=C(C)CN(CC)C(=O)c1cccc(C(=O)NCCC)c1 | 1179896 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][N] | c17cccc8c1.C=C(C)C4.N245.C27=O.C38=O.C6CC.C5C.N36 |
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccn2)c1C | 164570 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S][C] | c18c(C)[nH]c7c1C.c19ccccn1.C38=O.C47=O.CC5.O35.N46.C69 |
CC(C)(C)c1ncc(C(=O)Nc2cc[nH]n2)s1 | 1836161 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=Ring1][Branch1][S][Ring1][=N] | c16ncc5s1.c14cc[nH]n1.CC6(C)C.C35=O.N34 |
Cc1cc(C(=O)NCC(C)Cn2nccc2C)c2c(C)noc2n1 | 478424 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc5c2c(C)noc2n1.n16nccc1C.C4C(C)C6.C35=O.N34 |
CCNC(=O)c1cc(Cl)ccc1NC(=O)C(C)c1cccs1 | 1182591 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1] | c16cc(Cl)ccc15.C3(=O)C7C.c17cccs1.C26=O.CC4.N24.N35 |
COC(=O)c1ccc(C)c(OCC(=O)NCc2ccco2)c1 | 599977 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c18ccc(C)c6c1.c19ccco1.C5C4=O.C38=O.CO3.O56.N47.C79 |
CC(C)C(=O)Nc1cccc(NC(=O)C2CC(=O)N(C)C2)c1 | 1103179 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][S] | c15cccc6c1.C17CC(=O)N(C)C1.CC(C)C3=O.C47=O.N35.N46 |
COc1ccc(NC(=O)C(C)NC(=O)c2ccoc2)c(Cl)c1 | 896156 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] | c15ccc7c(Cl)c1.C3(=O)C6C.c18ccoc1.C48=O.CO5.N37.N46 |
COc1ccc(-c2cc(C(F)F)n3nccc3n2)cc1OC | 61746 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][N][C][=C][Ring2][Ring1][C][O][C] | c17cc6n2nccc2n1.c14ccc7cc15.C6(F)F.CO4.O5C |
O=C(CCCc1cc(F)ccc1F)NCC1(O)CCCC1 | 1394164 | [O][=C][Branch1][S][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] | c15cc(F)ccc1F.O=C2CCC5.C14(O)CCCC1.N23.C34 |
O=C(Nc1cc(F)ccc1F)c1cc(CN2CCOCC2)on1 | 281012 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][O][N][=Ring1][N] | c15cc(F)ccc1F.c16cc7on1.N14CCOCC1.O=C36.N35.C47 |
Cc1csc(=O)n1CCC(=O)OC(C)c1cccc(F)c1 | 1226431 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1csc(=O)n14.c15cccc(F)c1.C4CC2=O.C35C.O23 |
Cc1cc(OCC(=O)OC(C)C)c2c3c(c(=O)oc2c1)CCC3 | 53259 | [C][C][=C][C][Branch1][=N][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][C][C][Ring1][#Branch2] | Cc1cc7c2c3c(c(=O)oc2c1)CCC3.C5C4=O.C6(C)C.O57.O46 |
CCOc1ncc(NC(=O)C2CC2)c(OCC)n1 | 1502566 | [C][C][O][C][=N][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Branch1][Ring2][O][C][C][=N][Ring1][#C] | c16ncc8c7n1.C39=O.C19CC1.CC4.O46.N38.O57.C5C |
Cc1cc(C)n(CC(C)NC(=O)c2ccc(O)c(Cl)c2)n1 | 1896346 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring2][Ring1][Ring2] | c15ccc(O)c(Cl)c1.Cc1cc(C)n6n1.C6C4C.C35=O.N34 |
CCCCOc1ccc(-c2ccc(C(N)=O)c(N)n2)cc1 | 1133386 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][N][=N][Ring1][#Branch2][C][=C][Ring1][S] | c16ccc5c(N)n1.c14ccc6cc1.CCCC3.C5(N)=O.O34 |
CCCCN(C)C(=O)NCC1CN2CCCCC2CO1 | 1397559 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C17CN2CCCCC2CO1.CCCC5.N35C.C34=O.N46.C67 |
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