SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCc1noc(CC)c1CNC(=O)Nc1cccc([S+](C)[O-])c1 | 1905244 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][=C][Ring1][=Branch2] | c15cccc([S+](C)[O-])c1.c16noc7c18.C23=O.CC6.C7C.C48.N24.N35 |
C=CCn1c(CC)nnc1SCC(=O)n1nc(C)cc1C | 331539 | [C][=C][C][N][C][Branch1][Ring1][C][C][=N][N][=C][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | C2C(=O)n1nc(C)cc1C.n13c4nnc15.C=CC3.C4C.S25 |
COC(=O)C1(N(C)C(=O)c2c(F)cc(C#N)cc2F)CCCCC1 | 1324640 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][F][C][C][C][C][C][Ring2][Ring1][Ring2] | c17c(F)cc(C#N)cc1F.C156CCCCC1.C36=O.N45C.C47=O.CO3 |
CC(Cc1ccccc1F)NC(=O)NCc1ccc(C(N)=O)cc1 | 748990 | [C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c17ccccc1F.c18ccc6cc1.CC4C7.C23=O.C6(N)=O.N24.N35.C58 |
Cc1cc(NC(=O)C2CCCN2C(=O)Cc2ccc(F)cc2)no1 | 220359 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][#Branch1] | c17ccc(F)cc1.Cc1cc5no1.C16CCCN14.C4(=O)C7.C36=O.N35 |
CCCNC(=O)CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1 | 746303 | [C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | S5(=O)(=O)c1ccc(C#N)cc1.C2(=O)C4.CCC3.N456.C16CC1.N23 |
CC(=O)c1cccc(NC(=O)CSc2nc(=O)c(C)n[nH]2)c1 | 1761782 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][=N][NH1][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c17nc(=O)c(C)n[nH]1.c16cccc5c1.C3(=O)C4.CC6=O.N35.S47 |
COc1ccc(F)c(NCC(=O)Nc2c(C)nn(C)c2C)c1 | 1313253 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc(F)c6c1.c17c(C)nn(C)c1C.C5C3=O.CO4.N56.N37 |
COCCc1nc(CCc2ccncc2)n(-c2cccc(F)c2)n1 | 1504709 | [C][O][C][C][C][N][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring2] | c14nc5n7n1.c17cccc(F)c1.c16ccncc1.C3C4.C5C6.CO3 |
Cc1c(C(=O)N2CCCC(c3cn[nH]c3)C2)cnn1-c1ccncc1 | 1739690 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][O][C][=N][N][Ring2][Ring1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c5cnn16.N14CCCC7C1.c16ccncc1.c17cn[nH]c1.C45=O |
Cc1ccc(-c2csc(CCN3CCCC3=O)n2)c(C)c1 | 410913 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6c(C)c1.c16csc5n1.N14CCCC1=O.C5C4 |
Cc1ccc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)c(=O)[nH]1 | 1122925 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | C128CC3CC(CC(C3)C1)C2.Cc1ccc7c(=O)[nH]1.C57=O.N56C.C68 |
N#CC(C(=O)c1ccc(-n2ccnn2)cc1)c1ccc(F)cn1 | 1370860 | [N][#C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] | c13ccc5cc1.c14ccc(F)cn1.N#CC4C3=O.n15ccnn1 |
C=CCOc1ccc(C)cc1C(=O)CN1CCOCC1 | 471321 | [C][=C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1] | c13ccc(C)cc15.N14CCOCC1.C5(=O)C4.C=CC2.O23 |
Cc1nccn1-c1ccc(NC(=O)CCSc2ccccc2)cn1 | 1397511 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][C] | c16ccc5cn1.Cc1nccn16.c17ccccc1.C3(=O)CC4.N35.S47 |
CC(OCc1ccccc1)C(=O)NCC(C)(C)c1ccncc1 | 1413346 | [C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccccc1.c17ccncc1.CC3C2=O.C5C7(C)C.O34.C46.N25 |
CCC(Nc1ncc(S(N)(=O)=O)s1)c1cc(F)ccc1F | 1103522 | [C][C][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c13ncc(S(N)(=O)=O)s1.c14cc(F)ccc1F.CCC24.N23 |
COCCNC(=O)Cn1nc(-c2ccccc2)ccc1=O | 66062 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O] | n16nc7ccc1=O.c17ccccc1.C3(=O)C6.C4C5.CO4.N35 |
Cc1ccc(-c2cnc(CCC(=O)NCC(O)C(F)(F)F)o2)cc1 | 1022897 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][N][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.C4C(O)C(F)(F)F.c16cnc5o1.C5CC3=O.N34 |
COc1cc(CN2CCCC2C(=O)OC(C)C)cc(OC)c1 | 1444884 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15cc6cc9c1.N17CCCC18.C38=O.C4(C)C.CO5.C79.O34.O6C |
Cc1ccc2nc(NC(=O)CC3CCCO3)sc2c1 | 626300 | [C][C][=C][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][O][Ring1][Branch1][S][C][Ring1][=C][=C][Ring2][Ring1][C] | Cc1ccc2nc5sc2c1.C16CCCO1.C4(=O)C6.N45 |
COc1ccc(CNC(=O)c2cn3ccc(C)cc3n2)c(OC)c1 | 1573700 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c18cn2ccc(C)cc2n1.c15ccc9c6c1.C48=O.CO5.C79.N47.O6C |
CCC(C)NC(=O)CNc1ccc(C(=O)N(C)C)cc1 | 1627220 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O] | c16ccc7cc1.CCC4C.C2(=O)C5.C37=O.N3(C)C.N24.N56 |
COc1cccc(CNC(=O)Cn2nnn(-c3cccs3)c2=O)c1 | 408947 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][N][=N][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.n17nnn9c1=O.c19cccs1.C4(=O)C7.CO5.C68.N46 |
CC(C)c1ccc(C(C#N)CC(=O)NCc2ccncc2)cc1 | 1672295 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.C6(C#N)CC3=O.c17ccncc1.CC5C.N34.C47 |
O=C(NCC1(O)CCCCC1)c1cnc(C2CCCO2)s1 | 1735490 | [O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | C16(O)CCCCC1.c15cnc7s1.C17CCCO1.O=C35.N34.C46 |
Cc1cc(NS(=O)(=O)c2ccc(F)c3ccccc23)no1 | 97099 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc(F)c2ccccc12.Cc1cc5no1.N45 |
NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 | 1627612 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C14CCN3CC1.c15ccc6nc1.C6(F)(F)F.NC4=O.C35=O |
Cc1[nH]c(NCc2cnn3ccccc23)c(C#N)c1C | 1724895 | [C][C][NH1][C][Branch1][S][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][=Ring2][Ring1][C][C] | Cc1[nH]c5c(C#N)c1C.c16cnn2ccccc12.N45.C46 |
Cn1ncc2c(=O)[nH]c(CN3CCCC(NS(C)(=O)=O)C3)nc21 | 733489 | [C][N][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch1][C][N][C][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O][=N][C][=Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | Cn1ncc2c(=O)[nH]c7nc21.N14CCCC6C1.S5(C)(=O)=O.C47.N56 |
CCOC(=O)c1csc(NC(=O)Cc2csc(C)n2)n1 | 928425 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=N][Ring1][#C] | c17csc6n1.c18csc(C)n1.C4(=O)C8.C37=O.CC5.O35.N46 |
O=C(C#Cc1ccc2c(c1)OCO2)N1CC2CC=CCC2C1 | 1460805 | [O][=C][Branch2][Ring1][C][C][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=Branch2] | O=C3C#Cc1ccc2c(c1)OCO2.N13CC2CC=CCC2C1 |
CNC(=O)Cc1ccc2nc(NC(C)=O)sc2c1 | 444865 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][Ring1][=Branch2][=C][Ring1][=N] | c16ccc2nc5sc2c1.C3(=O)C6.C4(C)=O.CN3.N45 |
CC1=C(C(N)=O)C(c2ccc(Cl)cc2Cl)NC(=O)N1 | 30086 | [C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=Branch1][C][=O][N][Ring2][Ring1][C] | CC1=C(C(N)=O)C3NC(=O)N1.c13ccc(Cl)cc1Cl |
CCN(CC)c1ccc(C(=O)NC(C)c2ccc(F)cc2F)cn1 | 650260 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=N][Ring2][Ring1][Ring1] | c19ccc(F)cc1F.c17ccc8cn1.N457.C38=O.C69C.CC4.C5C.N36 |
CC(C)(C)OC(=O)N1CCCC1CSc1ncc(F)cn1 | 1281321 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][S][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] | c17ncc(F)cn1.N13CCCC16.CC4(C)C.C23=O.O24.C56.S57 |
Cc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 | 16070 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | N4C1=NS(=O)(=O)c2ccccc21.Cc1ccc4cc1 |
Cc1ccc(CC(=O)N(C)Cc2csc(C)n2)cc1 | 1074607 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.c15csc(C)n1.C6C3=O.N34C.C45 |
Cc1ncccc1OCC(=O)N1CCc2sccc2C1 | 1543052 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2sccc2C1.Cc1ncccc15.C4C3=O.O45 |
CCN(Cc1cnc2ccccn12)C(=O)c1ccc(=O)[nH]c1 | 1524659 | [C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | c17cnc2ccccn12.c16ccc(=O)[nH]c1.N345.C36=O.CC4.C57 |
CC(=O)Nc1cccc(NC(=O)C2CN(S(C)(=O)=O)C2)c1 | 1866414 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][Branch2][=C][Ring1][P] | c16cccc7c1.C18CN5C1.S5(C)(=O)=O.CC3=O.C48=O.N36.N47 |
CCn1nnc2c(N3CCN(c4ccccc4OC)CC3)ncnc21 | 110403 | [C][C][N][N][=N][C][=C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][=C][N][=C][N][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | n18nnc2c6ncnc21.N16CCN7CC1.c17ccccc15.CC8.O5C |
COCC(O)CN(C)C(=O)c1ccc(OC)nc1 | 570893 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2] | c16ccc4nc1.C3C(O)C5.N25C.C26=O.CO3.O4C |
CCOC(=O)CCC(=O)Nc1cccc(C(=O)N(C)C)c1 | 254996 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O] | C2(=O)CCC3=O.c16cccc7c1.C47=O.N4(C)C.CC5.O25.N36 |
CCOC(=O)CN(Cc1cc(=O)oc2cc(C)ccc12)C1CC1 | 1582714 | [C][C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][N][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c18cc(=O)oc2cc(C)ccc12.C3(=O)C5.N567.C17CC1.CC4.O34.C68 |
O=C(NC1CC1)C1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 | 615949 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | C16CCCN4C1.c17cccc8c1.C8(F)(F)F.O=C36.C15CC1.C47=O.N35 |
CCCNC(=O)C1(c2ccc(NS(C)(=O)=O)cc2)CC1 | 450726 | [C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][C][Ring1][=C] | c18ccc6cc1.C178CC1.S5(C)(=O)=O.CCC4.C37=O.N34.N56 |
CC(C)(C)c1csc(CN2CCN(C(=O)C3CC3)CC2(C)C)n1 | 1468964 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][Branch1][C][C][C][=N][Ring2][Ring1][Ring1] | N15CCN4CC1(C)C.c17csc8n1.CC7(C)C.C46=O.C16CC1.C58 |
CCCNC(=O)C1CCN(S(=O)(=O)c2cn[nH]c2)CC1 | 661202 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][C][Ring1][=C] | S5(=O)(=O)c1cn[nH]c1.C16CCN5CC1.CCC4.C36=O.N34 |
O=C(NCc1ncc(-c2ccccc2)o1)c1cccc2c1OCO2 | 1234490 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1] | c15cccc2c1OCO2.c16ncc7o1.c17ccccc1.O=C35.N34.C46 |
COc1cc(OC)cc(C(=O)Nc2cc(C)nc(C(C)C)n2)c1 | 1853406 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c14cc5cc7c1.c16cc(C)nc8n1.C37=O.C8(C)C.CO4.O5C.N36 |
Cc1cc(C)n(CCC(=O)NC2CCCCCC2)n1 | 242340 | [C][C][C][=C][Branch1][C][C][N][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][N][=Ring2][Ring1][C] | Cc1cc(C)n5n1.C14CCCCCC1.C5CC3=O.N34 |
O=C1CCCN1c1ccc(NCc2ccc(OC(F)F)cc2)cc1 | 1214440 | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c16ccc3cc1.O=C1CCCN17.O3C(F)F.N45.C46 |
Cc1ccc(S(=O)(=O)N(C)CC(N)=O)c(Br)c1 | 489678 | [C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O][C][Branch1][C][Br][=C][Ring1][S] | Cc1ccc(S3(=O)=O)c(Br)c1.C2C(N)=O.N23C |
CC(C)N(Cc1ccccc1)C(=O)c1cc2sccn2c1 | 1714549 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2] | c16cc2sccn2c1.c17ccccc1.CC4C.N345.C36=O.C57 |
CC(C)c1ccc(COc2cccn(CCO)c2=O)cc1 | 793484 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][P][C][O][C][=C][C][=C][N][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][C] | c14cccn5c1=O.c16ccc7cc1.CC6C.C5CO.C37.O34 |
CN(Cc1nccn1C(F)F)C(=O)c1ccc(N(C)C)cc1 | 1065760 | [C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] | c15ccc4cc1.c17nccn16.CN23.C6(F)F.C25=O.N4(C)C.C37 |
CC(=O)c1ccc(-c2cccc(-c3ccn(CC(C)O)n3)c2)s1 | 339129 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][N][=Ring1][=Branch2][=C][Ring1][#C][S][Ring2][Ring1][Ring2] | c16cccc7c1.c14ccc6s1.c17ccn5n1.C5C(C)O.CC4=O |
CC(C)c1ccsc1C(=O)NC(C)C1CCCO1 | 662335 | [C][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1] | c16ccsc14.C15CCCO1.CC6C.C24=O.C35C.N23 |
Cc1ccc(C)c(OCCOc2cccc(CC(N)=O)c2)c1 | 1870655 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][O][C][C][O][C][=C][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c5c1.c16cccc7c1.C7C(N)=O.C3C4.O35.O46 |
CCC(C)(C)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl | 485762 | [C][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | S3(=O)(=O)c1c(N)cc(Cl)cc1Cl.CCC2(C)C.N23 |
Cc1ncc(CNC(=O)Nc2ccc(-n3cnnn3)c(C)c2)s1 | 1580775 | [C][C][=N][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][N][S][Ring2][Ring1][=Branch1] | c17ccc9c(C)c1.Cc1ncc8s1.n19cnnn1.C45=O.C68.N46.N57 |
Cc1cccc(C(=O)N2CCC(NC(=O)c3ccccc3F)CC2)n1 | 1100996 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S][=N][Ring2][Ring1][Branch2] | Cc1cccc7n1.N14CCC6CC1.c18ccccc1F.C47=O.C58=O.N56 |
CCC(C)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 | 480157 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c16ccc7cc1.C2(=O)CC5.CCC4C.C7(C)(C)C.C36=O.N24.N35 |
COc1ccc(CN2CCOC3(CCc4ccccc43)C2)cc1O | 1446101 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][O][C][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1][O] | N16CCOC2(CCc3ccccc32)C1.c15ccc7cc1O.CO5.C67 |
CC(C)n1nccc1NC(=O)NCCc1cccc(Cl)c1 | 584490 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.n16nccc15.CC6C.C23=O.C4C7.N25.N34 |
Cc1nc2ccc(NC(=O)c3cccnc3)cc2s1 | 41157 | [C][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][S][Ring2][Ring1][C] | Cc1nc2ccc5cc2s1.c16cccnc1.C46=O.N45 |
COc1ncc(Cl)c(N2CCC(c3noc(C)n3)CC2)n1 | 1480428 | [C][O][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][Ring1] | c14ncc(Cl)c5n1.N15CCC6CC1.c16noc(C)n1.CO4 |
Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)c(=O)[nH]1 | 1879048 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | Cc1ccc7c(=O)[nH]1.c18cccc9c1.N16CCOCC1.C47=O.N45.C58.C69 |
Cc1nn(C)cc1C(=O)NCC(O)c1ccc(C(C)C)cc1 | 1013246 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | Cc1nn(C)cc14.c15ccc6cc1.C3C5O.C24=O.C6(C)C.N23 |
Cc1ccc(C(=O)N2CC3CCC2CN(C(=O)C2CCC2)C3)c(=O)[nH]1 | 1454797 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | N14CC2CCC1CN5C2.Cc1ccc7c(=O)[nH]1.C16CCC1.C47=O.C56=O |
COc1ccc(-c2cnc(CCC(=O)Nc3cc(C)on3)o2)cc1 | 1674252 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][N][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.c18cnc7o1.c16cc(C)on1.C7CC4=O.CO5.N46 |
CCC(C)NC(=O)c1coc(COc2cccc3cnccc23)n1 | 274249 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][P][C][O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring1][P] | c16cccc2cnccc12.c18coc9n1.CCC7C.C48=O.N47.C59.O56 |
CN(C)c1cccc(C(=O)Nc2cc(-n3cnnn3)ccc2F)c1 | 1229279 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][F][=C][Ring2][Ring1][Branch1] | c16cc8ccc1F.c15cccc7c1.n18cnnn1.CN5C.C47=O.N46 |
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccncc1F | 1181371 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c13ccc(F)c5c1.c14ccncc1F.C5(F)(F)F.O=C24.N23 |
Cc1nc(-c2cccc(NCC3CCOC3)c2)n[nH]1 | 494055 | [C][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][Branch1][=C][Ring1][=N][=N][NH1][Ring2][Ring1][C] | c17cccc5c1.Cc1nc7n[nH]1.C16CCOC1.N45.C46 |
CC(=O)N1CCOC2CCN(C(=O)c3cccs3)CCC21 | 1929787 | [C][C][=Branch1][C][=O][N][C][C][O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][=C][Ring2][Ring1][C] | N14CCOC2CCN5CCC21.c16cccs1.CC4=O.C56=O |
CCN(CCC(=O)OC)S(=O)(=O)c1c(F)cc(F)cc1F | 500725 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | S5(=O)(=O)c1c(F)cc(F)cc1F.C4CC2=O.N345.CC3.O2C |
Cc1ccccc1CC(=O)Nc1cc(N2CCC(C)CC2)ncn1 | 1148967 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=N][Ring1][=N] | Cc1ccccc16.c14cc5ncn1.N15CCC(C)CC1.C6C3=O.N34 |
O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1ccccc1 | 1604189 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ncc7[nH]1.c17ccccc1.c15ccccc1.O=C3C4.S46.N35 |
CC(C)Cn1nccc1NC(=O)CN(C)C(=O)c1ccccc1 | 1063544 | [C][C][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n17nccc15.c16ccccc1.CC(C)C7.C2(=O)C4.N34C.C36=O.N25 |
CC(NC(=O)N1CCCC1c1cccn1C)c1ccccn1 | 1901036 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | N13CCCC16.c16cccn1C.c15ccccn1.CC45.C23=O.N24 |
COc1ccc(NC(C)=O)cc1Nc1ncnc2ccsc12 | 178101 | [C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1] | c15ncnc2ccsc12.c14ccc6cc17.C3(C)=O.CO4.N36.N57 |
Cc1ccc(C(=O)NCc2ccc(Cn3cncn3)cc2)c(=O)[nH]1 | 1077482 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1ccc6c(=O)[nH]1.c18ccc9cc1.n17cncn1.C46=O.N45.C58.C79 |
COc1ccc(CCC2CCCCN2C(=O)C2CC2)cc1OC | 1862726 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8cc15.C17CCCCN13.C8C7.C36=O.C16CC1.CO4.O5C |
COC(=O)N1CCC(C(=O)C2C(=O)OC(C)(C)OC2=O)CC1 | 1777016 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][C] | C16C(=O)OC(C)(C)OC1=O.N14CCC5CC1.C34=O.C56=O.CO3 |
COc1cc(C(=O)N2CCC(CCn3cccn3)CC2)ccn1 | 1423237 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N][=C][C][=N][Ring2][Ring1][Branch1] | c15cc6ccn1.N14CCC8CC1.n17cccn1.C46=O.C8C7.CO5 |
CCOc1ccccc1OC(C)C(=O)Nc1cccc(C#N)c1 | 1598342 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c17cccc(C#N)c1.c15ccccc16.C4(C)C2=O.CC3.O35.O46.N27 |
Cc1nn(-c2ccc(C(=O)NCCCC(N)=O)cc2)c(C)c1Cl | 578884 | [C][C][=N][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][=O][C][=C][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][Cl] | Cc1nn6c(C)c1Cl.c16ccc5cc1.C4CCC(N)=O.C35=O.N34 |
CCOCCCNC(=O)c1ccc(Br)cc1O | 594844 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O] | c16ccc(Br)cc1O.C4CC5.C26=O.CC3.O34.N25 |
COCN1C(=O)C(C(C)C)Oc2ccc(N)nc21 | 1126670 | [C][O][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][Ring1][#C] | COCN1C(=O)C3Oc2ccc(N)nc21.C3(C)C |
CCOc1ccccc1-c1nc2ccc(OC(C)=O)cc2c(=O)o1 | 42370 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][Ring1][#C] | c17nc2ccc6cc2c(=O)o1.c15ccccc17.C3(C)=O.CC4.O45.O36 |
Oc1ccc(OCc2ccc3ccccc3n2)cc1 | 488799 | [O][C][=C][C][=C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c16ccc2ccccc2n1.Oc1ccc5cc1.O45.C46 |
CC(C)(C)n1nc(C2CC2)cc1NC(=O)c1ccccc1 | 11074 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n16nc7cc14.c15ccccc1.CC6(C)C.C17CC1.C35=O.N34 |
CCC(C(=O)Nc1ccccc1C)n1nc(C)c2c(C)onc2c1=O | 862821 | [C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][O][N][=C][Ring1][=Branch1][C][Ring1][O][=O] | n15nc(C)c2c(C)onc2c1=O.c14ccccc1C.CCC5C3=O.N34 |
CCOc1ccc(NC(=O)Cc2ccc[nH]2)c(C(N)=O)c1 | 1377003 | [C][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][C] | c15ccc6c7c1.c18ccc[nH]1.C3(=O)C8.C7(N)=O.CC4.O45.N36 |
Cc1noc(C)c1C(=O)N(C)C(c1ccccc1)c1ccccn1 | 574937 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1noc(C)c14.c16ccccc1.c15ccccn1.C24=O.N23C.C356 |
COc1ccc(NC(=O)Cc2ccc[nH]2)cc1N1CCOC1=O | 1377266 | [C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][#C][N][C][C][O][C][Ring1][Branch1][=O] | c14ccc5cc17.N17CCOC1=O.c16ccc[nH]1.C3(=O)C6.CO4.N35 |
Cc1noc(C)c1CCCNC(=O)NC(CO)c1ccco1 | 1277721 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1] | Cc1noc(C)c17.c16ccco1.C7CC4.C56CO.C23=O.N24.N35 |
CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)NCCO2 | 560814 | [C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][Ring1][#Branch1] | S4(=O)(=O)c1ccc2c(c1)NCCO2.c15ccccc1.N345.CC3 |
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