SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(C(=O)Nc2ccc(=O)n(C)c2)cc1C | 650253 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][=C][Ring1][P][C] | Cc1ccc5cc1C.c14ccc(=O)n(C)c1.C35=O.N34 |
CCn1ncc(S(=O)(=O)NCC2COc3ccccc3C2)c1C | 1405700 | [C][C][N][N][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C] | n16ncc(S5(=O)=O)c1C.C17COc2ccccc2C1.CC6.N45.C47 |
Cc1ccccc1C1CC1C(=O)NCC(C)(C)C(N)=O | 1135754 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O] | Cc1ccccc15.C3C(C)(C)C(N)=O.C15CC14.C24=O.N23 |
CCc1cccc(C)c1NC(=O)CNc1ccccc1C(N)=O | 211676 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | c17cccc(C)c14.c15ccccc16.C2(=O)C3.C6(N)=O.CC7.N24.N35 |
CCN(CCC(=O)OC)C(=O)Cc1c(C)nn(C)c1C | 500678 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c16c(C)nn(C)c1C.C5CC2=O.C3(=O)C6.N345.CC4.O2C |
Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccn(C)n1)CCCC3 | 62408 | [C][C][=N][C][S][C][=C][Branch2][Ring1][#Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Ring1] | Cc1nc2sc3c(c2c(=O)n1NC4=O)CCCC3.c14ccn(C)n1 |
COc1cccc(OC)c1Oc1c(F)cc(N)cc1F | 502423 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=C][Branch1][C][F][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][F] | c15c(F)cc(N)cc1F.c12cccc3c14.CO2.O3C.O45 |
CCC(O)CN1CCOC(COc2ccccc2OC)C1 | 454435 | [C][C][C][Branch1][C][O][C][N][C][C][O][C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][S] | N16CCOC7C1.c14ccccc15.CCC(O)C6.C37.O34.O5C |
Cc1ccc(Cl)cc1NC(=O)Cn1cc(N)cn1 | 457757 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1] | Cc1ccc(Cl)cc13.n14cc(N)cn1.C2(=O)C4.N23 |
O=C(c1ccc(N2CCCC2)nn1)N1CC2CCCC2C1 | 1536860 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=N][Ring1][O][N][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2] | N13CC2CCCC2C1.c15ccc4nn1.N14CCCC1.O=C35 |
Cc1cnc(NC(=O)C(C)Sc2ncccn2)s1 | 693667 | [C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][S][Ring1][P] | Cc1cnc5s1.c16ncccn1.C3(=O)C4C.N35.S46 |
CC(C)(C)c1ccc(C(=O)NCCS(N)(=O)=O)cc1 | 521948 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#C] | c15ccc4cc1.C3CS(N)(=O)=O.CC5(C)C.C24=O.N23 |
CC(=O)c1ccc(NC(=O)N(C)CC(=O)Nc2ccccc2)cc1 | 634058 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c19ccc7cc1.c18ccccc1.C6C5=O.CC9=O.C34=O.N46C.N37.N58 |
COc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1 | 1765103 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c16ccc8cc1.c17cccc9c1.n19cnnn1.C4(=O)C5.CO6.N48.O57 |
Cc1c(C(=O)NC2CCCCC2OCCC(C)C)cnn1C | 1324222 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O][C][C][C][Branch1][C][C][C][C][=N][N][Ring2][Ring1][Ring2][C] | Cc1c7cnn1C.C16CCCCC15.C4CC(C)C.C37=O.N36.O45 |
COc1ccc2c(c1)CC(C(=O)NCc1cccc(F)c1)CO2 | 281770 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][O][Ring2][Ring1][C] | c14ccc2c(c1)CC6CO2.c17cccc(F)c1.C36=O.CO4.N35.C57 |
Cc1ccc(C)c(NC(=O)Cn2nc(C)c(C#N)c2N)c1 | 1339652 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][=C][Ring2][Ring1][Ring2] | n15nc(C)c(C#N)c1N.Cc1ccc(C)c4c1.C3(=O)C5.N34 |
CCOC(=O)c1sc2nc(C(F)(F)F)nn2c1C | 7941 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=Ring1][N][C] | c15sc2nc6nn2c1C.C6(F)(F)F.C35=O.CC4.O34 |
COC(=O)NCCOC(=O)c1cc(C)c(Br)cc1C | 1414038 | [C][O][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C] | c17cc(C)c(Br)cc1C.C24=O.C6C5.C37=O.CO2.N46.O35 |
COc1ccc(OCCN(C)C(=O)c2ccccc2N)cc1 | 557825 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.c18ccccc1N.C4C7.N37C.C38=O.CO5.O46 |
Cc1cc(C)nc(Nc2nc(CC(=O)N3CCCCC3)cs2)n1 | 1661464 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][N][C][=N][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][=C][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc5n1.c16nc7cs1.N14CCCCC1.C7C4=O.N56 |
CCN1CC(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)CC1=O | 623657 | [C][C][N][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][=O] | N14CCCN5CC1.c15ccc(C#N)cc1.N17CC6CC1=O.C46=O.CC7 |
CCOC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 | 1593092 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S] | c17ccc(C#N)cc1.N14CCN5CC1.C34=O.C57=O.CC6.O36 |
CCCNC(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 | 815415 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][=C][Ring1][=C] | n17ncc(C#N)c1N.c16ccc7cc1.CCC5.C34=O.N35.N46 |
Cc1sc(=O)n(CC(=O)NCCC(C)(C)C)c1C | 664108 | [C][C][S][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][S][C] | Cc1sc(=O)n4c1C.C3CC(C)(C)C.C4C2=O.N23 |
Cc1ccc(-c2nc(C(=O)Nc3nccs3)cs2)cc1 | 166455 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][S][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.c17nc6cs1.c15nccs1.C46=O.N45 |
Cc1cnn(CCC(=O)NCC2CCN(c3ccc(F)cc3)C2)c1 | 1671060 | [C][C][C][=N][N][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][C][=Ring2][Ring1][#Branch1] | c16ccc(F)cc1.Cc1cnn7c1.C18CCN6C1.C7CC4=O.N45.C58 |
CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C1c1ccc(C)cc1 | 819333 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)OC(N)=C(C3=O)C15.c15ccc(C)cc1.CC4.O24.O3C |
COCCn1cc2c(n1)C(CNC(=O)c1cscn1)OCC2 | 1490571 | [C][O][C][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][O][C][C][Ring1][S] | n17cc2c(n1)C(C5)OCC2.c16cscn1.C4C7.C36=O.CO4.N35 |
CC(=O)N1CCN(C2CCN(c3c(F)cccc3F)C2=O)CC1 | 1730218 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=O][C][C][Ring2][Ring1][Ring2] | c16c(F)cccc1F.N14CCN5CC1.C15CCN6C1=O.CC4=O |
COCC(=O)NC(C(=O)Nc1ccc(OC)cc1Cl)C(C)C | 1181380 | [C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Cl][C][Branch1][C][C][C] | c17ccc5cc1Cl.C6(C3=O)C(C)C.C4C2=O.CO4.N26.N37.O5C |
CNC(=O)Nc1ccc(NCc2cccnc2)cc1 | 487061 | [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c16ccc7cc1.c18cccnc1.C34=O.CN3.N46.N57.C58 |
CCCCS(=O)(=O)Nc1cc(C(C)(C)C)on1 | 260051 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2] | CCCCS2(=O)=O.c13cc4on1.C4(C)(C)C.N23 |
CCc1onc(C)c1NC(=O)c1cc(C)nc2c1cnn2C | 1326738 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C] | c15cc(C)nc2c1cnn2C.c16onc(C)c14.C35=O.CC6.N34 |
Cc1cc(C)c(OCCCN2CCCC2=O)c(C)c1 | 787065 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1cc(C)c4c(C)c1.N15CCCC1=O.C3CC5.O34 |
Cc1ccc(NC(=O)Cn2cc(C3CC3)nn2)cc1S(C)(=O)=O | 1318283 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc5cc1S(C)(=O)=O.n16cc7nn1.C4(=O)C6.C17CC1.N45 |
CCS(=O)(=O)c1nccn1-c1cc(C)ccc1C | 1655543 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | CCS(=O)(=O)c1nccn12.c12cc(C)ccc1C |
Cc1noc(CNc2cc(C(=O)N3CCOCC3)ccc2C)n1 | 1124983 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] | c16cc7ccc1C.Cc1noc8n1.N14CCOCC1.C47=O.C58.N56 |
O=C(CSc1ncnc2nc[nH]c12)c1cccc(Cl)c1 | 724155 | [O][=C][Branch1][S][C][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15ncnc2nc[nH]c12.c14cccc(Cl)c1.O=C4C3.S35 |
COc1ccc2cc(C(=O)NCc3ccco3)[nH]c2c1 | 111331 | [C][O][C][=C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2cc7[nH]c2c1.c18ccco1.C47=O.CO5.N46.C68 |
Cc1ccc(C(=O)N(C)CC(=O)NC(C)(C)C)cc1-n1cccc1 | 1624013 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][N][C][=C][C][=C][Ring1][Branch1] | Cc1ccc6cc17.n17cccc1.C4C3=O.C5(C)(C)C.C26=O.N24C.N35 |
CN(C(=O)CN1CCCCC1=O)C1CCc2ccccc21 | 1559672 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | CN3C1CCc2ccccc21.N14CCCCC1=O.C3(=O)C4 |
COc1cc(Cl)c(C)cc1NC(=O)NCC(C)N1CCOCC1 | 583408 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c14cc(Cl)c(C)cc17.N16CCOCC1.C5C6C.C23=O.CO4.N27.N35 |
Cc1cnn(CC(=O)NC(C)c2ccc(-n3c(C)c[nH]c3=O)cc2)c1 | 1271157 | [C][C][C][=N][N][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][N][N][C][Branch1][C][C][=C][NH1][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=Ring2][Ring1][Branch2] | c17ccc8cc1.n18c(C)c[nH]c1=O.Cc1cnn6c1.C6C4=O.C57C.N45 |
c1cncc(COCC2CCC3C2OCCN3Cc2nccs2)c1 | 1750502 | [C][=C][N][=C][C][Branch2][Ring1][=Branch2][C][O][C][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Branch2] | C18CCC2C1OCCN26.c1cncc9c1.c17nccs1.C49.O45.C58.C67 |
Cc1csc(CNC(=O)NCC2COc3ccccc3O2)n1 | 414412 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | C18COc2ccccc2O1.Cc1csc9n1.C45=O.C69.N46.N57.C78 |
CCOC(=O)c1nc2sc(-c3ccncc3)nn2c1C#N | 844235 | [C][C][O][C][=Branch1][C][=O][C][N][=C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=Ring1][=C][C][#N] | c16nc2sc7nn2c1C#N.c17ccncc1.C46=O.CC5.O45 |
COc1ncccc1CNC(=O)CC(NC(N)=O)c1ccccc1 | 1630181 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ncccc17.C2(=O)CC68.c18ccccc1.C3(N)=O.CO4.C57.N25.N36 |
O=S(=O)(NCC1COCCO1)c1ccc(F)cc1 | 503369 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][O][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S3(=O)c1ccc(F)cc1.C14COCCO1.N23.C24 |
CC(=O)N1CC(C(=O)NCCc2ccc(F)cc2)C1 | 964212 | [C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S] | c17ccc(F)cc1.N13CC6C1.CC3=O.C46=O.C5C7.N45 |
O=C(OCc1coc(-c2ccccc2Cl)n1)c1cnccn1 | 1679722 | [O][=C][Branch2][Ring1][Branch1][O][C][C][=C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N][C][=C][N][=C][C][=N][Ring1][=Branch1] | c17ccccc1Cl.c16coc7n1.c15cnccn1.O=C35.O34.C46 |
COc1ccc2[nH]cc(CC(=O)Nc3ccncc3C)c2c1 | 1869533 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2[nH]cc7c2c1.c16ccncc1C.C7C4=O.CO5.N46 |
COc1cc(C)c(S(=O)(=O)N2CCCC(=O)C2)cc1C | 1583451 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][P][C] | c13cc(C)c(S4(=O)=O)cc1C.N14CCCC(=O)C1.CO3 |
Cn1nccc1CNC(=O)c1ccc(C#CCN)s1 | 1867344 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][#C][C][N][S][Ring1][=Branch2] | c14ccc(C#CCN)s1.Cn1nccc15.C24=O.C35.N23 |
CC1CCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)C(C)C1 | 1079969 | [C][C][C][C][N][Branch2][Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][C][Ring2][Ring1][Branch1] | c13ccc(S(C)(=O)=O)cc1S(C)(=O)=O.CC1CCN3C(C)C1 |
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(OC)cc1OC | 1907430 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | c19ccc4cc15.c18onc(C)c17.C23=O.N36C.CC8.N27.C69.O4C.O5C |
CC1CCC(NC(=O)c2ccc(OCC3CCCO3)cc2)CC1 | 76174 | [C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][=Branch1] | CC1CCC7CC1.c18ccc6cc1.C19CCCO1.C48=O.N47.O56.C59 |
Cc1ccccc1C1CC1C(=O)OCCOC(C)C | 1163527 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][O][C][Branch1][C][C][C] | Cc1ccccc17.C17CC16.C26=O.C3C4.C5(C)C.O23.O45 |
O=C(Cn1cnc2sccc2c1=O)c1ccc2ccccc2c1 | 361861 | [O][=C][Branch1][S][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | n14cnc2sccc2c1=O.c13ccc2ccccc2c1.O=C3C4 |
COC(=O)C1=C(C)C(C(=O)Cn2nnc(-c3ccsc3)n2)=NC1C | 514118 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][=N][C][Ring2][Ring1][Ring1][C] | C4(=O)C1=C(C)C(C(=O)C5)=NC1C.n15nnc6n1.c16ccsc1.CO4 |
O=C(CNC(=O)NC(C1CC1)C1CC1)NC1CC1 | 1828059 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][N][C][C][C][Ring1][Ring1] | O=C2C5.C34=O.C689.C18CC1.C19CC1.C17CC1.N35.N46.N27 |
CCNC(=O)c1cccc(CNC(=O)NC(C)C2CCCO2)c1 | 553752 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c19cccc%11c1.C1%10CCCO1.C39=O.C45=O.C8%10C.CC6.N36.C7%11.N47.N58 |
CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C1CC1 | 1778168 | [C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] | S3(=O)(=O)c1ccc(F)c(Cl)c1.CC24.C14CC1.N23 |
COCc1ccccc1C(=O)NCc1cn(-c2ccccc2)nn1 | 1301884 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c18ccccc16.c17cn9nn1.c19ccccc1.C36=O.CO4.C48.N35.C57 |
c1ccc(-c2nnc(CN3CCc4ccccc4C3)o2)cc1 | 323058 | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][S][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | N15CCc2ccccc2C1.c1ccc7cc1.c17nnc6o1.C56 |
NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1 | 70449 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.NC(=O)C3.C2(=O)C4.O23 |
Cc1nc(C)c(CCC(=O)NCC(=O)NC2CCCCC2)c(=O)[nH]1 | 818187 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1nc(C)c7c(=O)[nH]1.C16CCCCC1.C7CC3=O.C5C4=O.N35.N46 |
CCC(C)NC(=O)NCc1c(C)nn(CCOC)c1C | 677081 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][N][Branch1][Branch1][C][C][O][C][C][=Ring1][#Branch2][C] | c18c(C)nn7c1C.CCC5C.C23=O.C7C4.N25.N36.C68.O4C |
COC(=O)C1CCCCN1Cc1cnc2ncccn12 | 1443565 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16cnc2ncccn12.C15CCCCN14.C35=O.CO3.C46 |
CN(Cc1ccco1)C(=O)CSc1ccc(Cl)cc1 | 700995 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.c15ccco1.C2(=O)C4.CN23.C35.S46 |
CCNC(=O)c1ccc(NC(=O)c2ccco2)c(C)c1 | 655499 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#C] | c18ccc6c(C)c1.c17ccco1.C38=O.C47=O.CC5.N35.N46 |
CS(=O)(=O)N1CCOC2CN(C(=O)c3cccs3)CCC2C1 | 1517351 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][=N][C][Ring2][Ring1][C] | N15CCOC2CN4CCC2C1.c16cccs1.CS5(=O)=O.C46=O |
O=S(=O)(C1CC1)N1CCC2C1CCN2Cc1nccs1 | 1926717 | [O][=S][=Branch1][C][=O][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][Ring1][Branch1][C][C][N][Ring1][Branch1][C][C][=N][C][=C][S][Ring1][Branch1] | N14CCC2C1CCN23.O=S4(=O)C1CC1.c15nccs1.C35 |
CC(CNC(=O)Cn1c(=O)n(C)c2ccccc21)N1CCOCC1 | 408876 | [C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | n16c(=O)n(C)c2ccccc21.N14CCOCC1.CC4C5.C3(=O)C6.N35 |
COC(=O)C1=C(C)N(CC(C)C)C(=O)NC1c1cscn1 | 906668 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][N][C][=C][S][C][=N][Ring1][Branch1] | C2(=O)C1=C(C)N3C(=O)NC14.c14cscn1.C3C(C)C.CO2 |
O=C(CCn1cccn1)N1CCN(Cc2ccccn2)CC1 | 528582 | [O][=C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | N13CCN4CC1.c16ccccn1.O=C3CC5.n15cccn1.C46 |
Cc1ccc(C)c(CNC(=O)CCNc2cnc3cnccn23)c1 | 861602 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][N][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c17cnc2cnccn12.Cc1ccc(C)c8c1.C4(=O)CC6.C58.N45.N67 |
CCc1ccc2c(Cn3nc(C)c(C)c(C#N)c3=O)cc(=O)oc2c1 | 155122 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring1][#Branch2][=O][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c15ccc2c6cc(=O)oc2c1.n14nc(C)c(C)c(C#N)c1=O.CC5.C46 |
Cc1ccc(N(C)C(=O)CCc2nc(C)no2)c(C)c1 | 1576432 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc4c(C)c1.c15nc(C)no1.C3(=O)CC5.N34C |
O=C(NCCc1cscn1)c1ccc2[nH]ccc2c1 | 904432 | [O][=C][Branch1][O][N][C][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2[nH]ccc2c1.c16cscn1.O=C35.C4C6.N34 |
Cc1cnccc1NC(=O)NC1CCCCC1CO | 1482654 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][O] | Cc1cnccc14.C15CCCCC16.C23=O.N24.N35.C6O |
CC(C)(C)CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 | 1552940 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring1][=C] | CC(C)(C)CC3=O.N13CCN4CC1.n15cnnn1.C4(=O)C5 |
CS(=O)(=O)NC1=NCN(Cc2ccc3c(c2)OCO3)CN1 | 525242 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][N][Ring1][S] | c16ccc2c(c1)OCO2.N5C1=NCN4CN1.CS5(=O)=O.C46 |
N#CC1(NC(=O)CSc2ccc(O)cc2)CCCCCC1 | 503674 | [N][#C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring2][Ring1][Ring1] | N#CC14CCCCCC1.c16ccc(O)cc1.C3(=O)C5.N34.S56 |
CCn1c(-c2ccc(C)c(C)c2)ccc(C#N)c1=O | 560929 | [C][C][N][C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Branch1][Ring1][C][#N][C][Ring1][S][=O] | n13c4ccc(C#N)c1=O.c14ccc(C)c(C)c1.CC3 |
Cc1nc2scc(-c3cccs3)c2c(=O)n1CC#N | 422549 | [C][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][#C][C][C][#N] | Cc1nc2scc5c2c(=O)n14.c15cccs1.C4C#N |
Cc1ccc(C(=O)N2CC(n3cccn3)Cc3ccccc32)cn1 | 1237629 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] | N14CC6Cc2ccccc21.Cc1ccc5cn1.n16cccn1.C45=O |
COc1cc(CCNC(=O)C(NC(C)=O)C2CCCC2)ccc1C | 1183474 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Branch1][C] | c15cc9ccc1C.C3(=O)C78.C18CCCC1.C9C6.C4(C)=O.CO5.N36.N47 |
CCNc1cncc(S(=O)(=O)NCC(C)C)c1 | 845447 | [C][C][N][C][=C][N][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][=C] | c15cncc(S4(=O)=O)c1.C3C(C)C.CC2.N25.N34 |
COC(=O)CCC(=O)NC(C)(C)c1cccc(F)c1 | 1118502 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C2(=O)CCC3=O.c15cccc(F)c1.C45(C)C.CO2.N34 |
CCCc1nc(C)c(CNC(=O)Nc2ccc3scnc3c2)s1 | 1504973 | [C][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][S][Ring2][Ring1][Ring2] | c17ccc2scnc2c1.c18nc(C)c9s1.CCC8.C45=O.C69.N46.N57 |
CCN(C(=O)CN1CCN(S(N)(=O)=O)CC1)C1CC1 | 654245 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][C][Ring1][Ring1] | N14CCN(S(N)(=O)=O)CC1.C2(=O)C4.N235.C15CC1.CC3 |
CC(=O)c1cccc(-n2cnnc2-c2cn[nH]c2)c1 | 1686302 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=N][N][=C][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][S] | c13cccc4c1.n14cnnc15.c15cn[nH]c1.CC3=O |
CCCn1nccc1C(=O)N(Cc1ccccn1)CC1CCCO1 | 758541 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1] | n16nccc15.c18ccccn1.C17CCCO1.CCC6.C25=O.N234.C38.C47 |
CCc1ccc(NC(=O)CS(=O)(=O)c2nc(C)cs2)cc1 | 639508 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | C3(=O)CS(=O)(=O)c1nc(C)cs1.c15ccc4cc1.CC5.N34 |
COCC(C)NC(=O)Nc1cc(F)ccc1OCC(F)(F)F | 1187160 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F] | c18cc(F)ccc16.C5C(F)(F)F.C4C7C.C23=O.CO4.N27.N38.O56 |
CC(C)NC(=O)c1ccc(NC(=O)NCc2ccncc2)cc1 | 642024 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c19ccc8cc1.c1%10ccncc1.CC6C.C39=O.C45=O.N36.N48.N57.C7%10 |
CS(=O)(=O)N1CCN(C(=O)c2cnn3c2OCCC3)CC1 | 1392422 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1][C][C][Ring1][P] | c16cnn2c1OCCC2.N15CCN4CC1.CS5(=O)=O.C46=O |
O=C(Cn1nc(-c2cccs2)oc1=O)NC1CCOCC1 | 865268 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][=O][N][C][C][C][O][C][C][Ring1][=Branch1] | n15nc6oc1=O.C14CCOCC1.c16cccs1.O=C3C5.N34 |
CC(C)Oc1ccc(-c2cnnc(N)c2C(N)=O)cc1 | 1885488 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][P][C][=C][N][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][=C][Ring1][S] | c16cnnc(N)c15.c14ccc6cc1.CC3C.C5(N)=O.O34 |
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