SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(NC(=O)CCc2c(C)noc2C)c(OC)c1 | 1801350 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14ccc6c5c1.c17c(C)noc1C.C3(=O)CC7.CO4.N36.O5C |
c1ccc2c(c1)CC(Cc1nccnc1N1CCCC1)CO2 | 1411596 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][P][C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][O][Ring2][Ring1][Ring1] | c1ccc2c(c1)CC5CO2.c14nccnc13.N13CCCC1.C45 |
COc1ccnc(NC(=O)C2CCCN2C(=O)c2cccs2)c1 | 1371119 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c15ccnc6c1.C17CCCN14.c18cccs1.C37=O.C48=O.CO5.N36 |
Cc1ccccc1C(C)CC(=O)NCCCn1ccccc1=O | 996934 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | Cc1ccccc15.n14ccccc1=O.C5(C)CC2=O.C3CC4.N23 |
CCNC(=O)c1cc(Cl)ccc1NC(=O)c1scnc1C | 907805 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C] | c17cc(Cl)ccc15.c16scnc1C.C27=O.C36=O.CC4.N24.N35 |
CCOc1ccc(-c2csc(NC(=O)c3cnccn3)n2)cc1 | 615445 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16ccc9cc1.c19csc7n1.c18cnccn1.C48=O.CC5.O56.N47 |
O=C(c1ccc2nc3c(nc2c1)C1CCC3C1)N1CCCC1 | 514733 | [O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][N][=C][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][C][Ring1][=Branch2][C][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1] | c15ccc2nc3c(nc2c1)C1CCC3C1.N14CCCC1.O=C45 |
COc1ccc(C)cc1N1CC(C(=O)N2CC(C)CC(C)C2)CC1=O | 191523 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][#C][=O] | c14ccc(C)cc16.N13CC(C)CC(C)C1.N16CC5CC1=O.C35=O.CO4 |
CCc1noc(CC)c1CNC(=O)c1ccc(-n2cncn2)cc1C | 1302571 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C] | c15ccc9cc1C.c16noc7c18.n19cncn1.C35=O.CC6.C7C.C48.N34 |
CC(NC(N)=O)C(=O)NCCNc1ncccc1C#N | 669728 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N] | c17ncccc1C#N.CC4C3=O.C2(N)=O.C5C6.N24.N35.N67 |
COc1ccc(OC)c(NC(=O)CCN2CCOCC2)c1 | 316098 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c14ccc5c7c1.N16CCOCC1.C3(=O)CC6.CO4.O5C.N37 |
C#CCN1CCN(C(C)C(=O)Nc2ccccc2OC(F)F)CC1 | 1912244 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][C][Ring2][Ring1][Branch1] | N15CCN6CC1.c17ccccc14.C6(C)C3=O.O4C(F)F.C#CC5.N37 |
COc1ccccc1C#CCNS(=O)(=O)c1cc(F)cc(F)c1 | 1753916 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | S4(=O)(=O)c1cc(F)cc(F)c1.c12ccccc1C#CC3.CO2.N34 |
O=C1CC(c2ccccc2)c2ncn(-c3ccc(F)cc3)c2N1 | 475992 | [O][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][Ring2][Ring1][=Branch1] | O=C1CC(c2ccccc2)c2ncn4c2N1.c14ccc(F)cc1 |
O=C(CCn1cccn1)NCC1(c2ccccc2Cl)CC1 | 1747697 | [O][=C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][#Branch2] | c17ccccc1Cl.O=C3CC5.n15cccn1.C167CC1.N34.C46 |
CN(c1ccccc1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C | 34759 | [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][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C] | C125CCC(CC1=O)C2(C)C.c14ccccc1.S3(=O)(=O)C5.CN34 |
COc1ccc(C(=O)NCc2ccc(C)c(F)c2)nn1 | 1177971 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][N][=N][Ring2][Ring1][C] | c17ccc(C)c(F)c1.c14ccc6nn1.C36=O.CO4.N35.C57 |
CCOCC(=O)NCc1cccc(Oc2ccccn2)c1 | 1754197 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c19cccc7c1.c16ccccn1.C5C3=O.CC4.O45.N38.C89.O67 |
Cn1ccnc1C(O)(CC(=O)Nc1ccccc1)C(F)(F)F | 599462 | [C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][O][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C4(O)(CC2=O)C(F)(F)F.Cn1ccnc14.c13ccccc1.N23 |
CC(C)Cc1n[nH]c(NC(=O)C2CC(=O)N(c3ccccc3)C2)n1 | 1470660 | [C][C][Branch1][C][C][C][C][=N][NH1][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2] | C16CC(=O)N8C1.c17n[nH]c5n1.c18ccccc1.CC(C)C7.C46=O.N45 |
CCOc1ccc(NC(=O)NCCc2nccs2)cc1Cl | 727591 | [C][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][Cl] | c16ccc8cc1Cl.c19nccs1.C34=O.C7C9.CC5.O56.N38.N47 |
CC(C)(C)c1ccc(NCC(=O)NCCC#N)cc1 | 322529 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][N][N][C][C][=Branch1][C][=O][N][C][C][C][#N][C][=C][Ring1][#C] | c16ccc5cc1.CC6(C)C.C3C2=O.C4CC#N.N35.N24 |
COc1cccc2c1N(C(=O)Cn1c(C)c(C)sc1=O)CCC2 | 782575 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O][C][C][C][Ring1][P] | c14cccc2c1N3CCC2.n15c(C)c(C)sc1=O.C3(=O)C5.CO4 |
CC(=O)c1ccc(OCC(=O)Nc2ccc(C)cc2F)cc1 | 275796 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1] | c16ccc(C)cc1F.c17ccc5cc1.C4C3=O.CC7=O.O45.N36 |
CCOCCCC(=O)C(C#N)c1nc(C)cs1 | 953108 | [C][C][O][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | C3CCC(=O)C4C#N.c14nc(C)cs1.CC2.O23 |
Cn1cnnc1-c1cccc(NC(=O)COc2ccc(F)cc2F)c1 | 1634357 | [C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1] | c15ccc(F)cc1F.c17cccc6c1.Cn1cnnc17.C3(=O)C4.N36.O45 |
Cc1cc(CN2CCN(C(=O)Cc3ccccc3F)CC2)on1 | 738670 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S][O][N][=Ring2][Ring1][=Branch1] | N15CCN4CC1.c17ccccc1F.Cc1cc6on1.C4(=O)C7.C56 |
N#Cc1cccnc1NC1CC(=O)N(CCc2ccc(F)cc2)C1 | 1871334 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C] | N#Cc1cccnc13.C14CC(=O)N5C1.c16ccc(F)cc1.C5C6.N34 |
CCOc1cc(CNC(=O)c2cc(C)nn2CC)ccc1OC | 1072794 | [C][C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][C][=C][Ring2][Ring1][C][O][C] | c15cc%10ccc16.c18cc(C)nn19.C38=O.CC4.O45.C7%10.N37.C9C.O6C |
CCCCn1cccc(C(N)c2cc(C)ccc2C)c1=O | 1249458 | [C][C][C][C][N][C][=C][C][=C][Branch1][P][C][Branch1][C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring1][S][=O] | n13cccc4c1=O.c15cc(C)ccc1C.CCCC3.C45N |
COC(=O)c1cnc(C=Cc2cnc(-c3ccccc3)nc2)s1 | 892488 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][S][Ring2][Ring1][Ring1] | C=6c1cnc7nc1.c15cnc(C=6)s1.c17ccccc1.C45=O.CO4 |
CCOc1cc(C(=O)Nc2ccccc2OCC2CC2)ccn1 | 1134808 | [C][C][O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][=C][C][=N][Ring2][Ring1][Ring2] | c16cc9ccn1.c18ccccc17.C39=O.C1%10CC1.CC4.O46.N38.O57.C5%10 |
CCN1CC(=O)Nc2cc(C(=O)N3CCc4ccc(F)cc43)ccc21 | 1908700 | [C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch1] | N16CC(=O)Nc2cc7ccc21.N15CCc2ccc(F)cc21.C57=O.CC6 |
Cc1cc(OC(=O)CSc2nncn2C(C)C)ccc1Cl | 1876839 | [C][C][=C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][Cl] | Cc1cc4ccc1Cl.c17nncn16.C3(=O)C5.C6(C)C.O34.S57 |
COC(=O)Cn1nc(CO)cc1-c1ccc(F)cc1 | 1127488 | [C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n13nc4cc15.c15ccc(F)cc1.C2(=O)C3.CO2.C4O |
CCCCN(CCO)C(=O)c1ccc(C#N)c(C)n1 | 568799 | [C][C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=N][Ring1][=Branch2] | c15ccc(C#N)c(C)n1.CCCC3.N234.C4CO.C25=O |
COc1ccc(F)c(NC(=O)C2CCC(C(N)=O)CC2)c1 | 1904669 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c14ccc(F)c5c1.C16CCC7CC1.C36=O.C7(N)=O.CO4.N35 |
COCCSc1nnc(NC(=O)c2cccc(C)c2)s1 | 1850047 | [C][O][C][C][S][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][Ring1][#C] | c17cccc(C)c1.c18nnc6s1.C4C5.C37=O.CO4.S58.N36 |
Cc1csc(=O)n1CCC(=O)NCC1CN(CC(C)C)CCO1 | 1805497 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][#Branch2] | Cc1csc(=O)n15.C16CN4CCO1.C5CC2=O.C4C(C)C.N23.C36 |
COCCNC(=O)Nc1cnn(C2CCOC2)c1 | 1502923 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][C][=Ring1][#Branch2] | c17cnn8c1.C18CCOC1.C5C6.C34=O.CO5.N36.N47 |
CN(C(=O)c1cccn1C1CC1)c1ccc(O)cc1 | 483845 | [C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c13ccc(O)cc1.c14cccn15.CN23.C24=O.C15CC1 |
O=C(NCC(F)(F)F)c1ccc(OC2CCN(C3CC3)C2=O)cc1 | 1458480 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][P][O][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][=O][C][=C][Ring1][S] | c18ccc6cc1.C15CCN9C1=O.C7C(F)(F)F.O=C48.C19CC1.N47.O56 |
CC(CO)(NC(=O)NCCc1ccc2c(c1)CCO2)C1CC1 | 1480204 | [C][C][Branch1][Ring1][C][O][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c18ccc2c(c1)CCO2.CC57CO.C34=O.C6C8.C17CC1.N35.N46 |
Cc1c(Cl)cccc1CC1Oc2cc(N)ccc2NC1=O | 845950 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][Ring1][O][=O] | C13Oc2cc(N)ccc2NC1=O.Cc1c4cccc1Cl.C34 |
CC(=O)c1cccc(OCC(=O)Nc2cnn(C)c2)c1 | 381266 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring1][P] | c17cccc5c1.c16cnn(C)c1.C4C3=O.CC7=O.O45.N36 |
O=C(C1CCN(c2cc(-n3ccnc3)ncn2)CC1)N1CCCCC1 | 965786 | [O][=C][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][Ring1][P][N][C][C][C][C][C][Ring1][=Branch1] | C16CCN5CC1.c15cc7ncn1.N14CCCCC1.n17ccnc1.O=C46 |
CCOc1ccc2c(c1)CCNC2C(O)c1ccc(O)cc1 | 1528776 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c14ccc2c(c1)CCNC2C5O.c15ccc(O)cc1.CC3.O34 |
O=C(NC1CCSc2c(F)cccc21)N1CCCC(CO)C1 | 1038833 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][Branch2] | N3C1CCSc2c(F)cccc21.N14CCCC5C1.O=C34.C5O |
CC(CN1CCOC1=O)NC(=O)c1ccc(F)c(Br)c1 | 1231823 | [C][C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2] | c14ccc(F)c(Br)c1.N15CCOC1=O.CC3C5.C24=O.N23 |
Cc1occc1C(=O)NC1CC(=O)N(Cc2ccc(F)cc2)C1 | 220568 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C] | C14CC(=O)N6C1.c17ccc(F)cc1.Cc1occc15.C35=O.N34.C67 |
CC(C)(C)c1nc(CC(=O)OCC2CC2)cs1 | 1194886 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][=N][C][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring1][=C][S][Ring1][=N] | c15nc6cs1.CC5(C)C.C6C3=O.C17CC1.O34.C47 |
CCCn1ccnc(NCCc2nc(C)cs2)c1=O | 1678960 | [C][C][C][N][C][=C][N][=C][Branch1][=C][N][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][Ring1][#C][=O] | n15ccnc4c1=O.c16nc(C)cs1.CCC5.C3C6.N34 |
CC(C)(C)OC(=O)N1CCN(c2ccc3ncccc3c2N)CC1 | 1924317 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][Ring1][P] | c17ccc2ncccc2c1N.N15CCN7CC1.CC6(C)C.C45=O.O46 |
Nc1nc(-c2ccncc2)ccc1C(=O)Nc1ccccc1F | 1711354 | [N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Nc1nc6ccc15.c14ccccc1F.c16ccncc1.C35=O.N34 |
NC(=O)CC1CCCCN1C(=O)c1ccc(-n2ccnn2)cc1 | 1374721 | [N][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | C15CCCCN13.c14ccc6cc1.n16ccnn1.NC(=O)C5.C34=O |
COCCCNC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1 | 373263 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][=N] | c16nc(C)n7n1.c17ccc(Cl)cc1.C4CC5.C36=O.CO4.N35 |
CC(CO)C(C)NC(=O)Cc1cccc(OCC#N)c1 | 1360447 | [C][C][Branch1][Ring1][C][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2] | c16cccc4c1.CC(CO)C5C.C2(=O)C6.C3C#N.N25.O34 |
O=C(Cn1ncc(Cl)c(Cl)c1=O)NCc1ccccc1 | 71267 | [O][=C][Branch1][P][C][N][N][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][Branch2][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14ncc(Cl)c(Cl)c1=O.c15ccccc1.O=C2C4.N23.C35 |
COc1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1OC | 248174 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | c18ccc2c(c1)CCC2.c15ccc7cc16.C48=O.CO5.N47.O6C |
C#Cc1cccc(NC(=O)NC(C)COc2ccc(F)cc2F)c1 | 1844960 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][=Branch1] | C#Cc1cccc8c1.c16ccc(F)cc1F.C7(C)C5.C34=O.N38.N47.O56 |
C#CCN1CCN(S(=O)(=O)C2=Cc3ccccc3CC2)CC1 | 1387275 | [C][#C][C][N][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | S5(=O)(=O)C1=Cc2ccccc2CC1.N14CCN5CC1.C#CC4 |
COC(=O)N1CCC(NC(=O)Cc2ccc(F)c(F)c2)CC1 | 1297057 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | c17ccc(F)c(F)c1.N14CCC6CC1.C5(=O)C7.C34=O.CO3.N56 |
CCc1nc(Cn2ccc3ncccc3c2=O)cs1 | 1746362 | [C][C][C][=N][C][Branch1][P][C][N][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][S][Ring1][P] | n14ccc2ncccc2c1=O.c15nc6cs1.CC5.C46 |
Cc1nn(C)c(C)c1CCC(=O)Nc1ccc(F)c(F)c1 | 417827 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | Cc1nn(C)c(C)c14.c13ccc(F)c(F)c1.C4CC2=O.N23 |
CCCOCC(=O)N1CCN(Cc2ccccc2OC)CC1 | 1882864 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][#C] | N13CCN7CC1.c18ccccc16.C5C3=O.CCC4.O45.C78.O6C |
CC(C)C(=O)N1CCN(C(C)c2cccnc2)CC1 | 1721386 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C] | N13CCN4CC1.c15cccnc1.CC(C)C3=O.C45C |
Cc1cc(C)c(CNC(=O)NCc2cc3ccccc3o2)c(=O)[nH]1 | 1077108 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1cc(C)c9c(=O)[nH]1.c18cc2ccccc2o1.C45=O.C69.N46.N57.C78 |
CCOC(=O)c1c(C)[nH]c(C(=O)N2C3CCC2CC(=O)NC3)c1C | 915540 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=C][Ring2][Ring1][C][C] | N15C2CCC1CC(=O)NC2.c18c(C)[nH]c7c1C.C48=O.C57=O.CC6.O46 |
CS(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2 | 184373 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C] | c15ccc2c(c1)CN3CC2.c16ccco1.CS4(=O)=O.C36=O.N45 |
CCS(=O)(=O)N1CCC2(CCN(C(=O)c3cccnc3)C2)CC1 | 1491080 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][C][C][Ring2][Ring1][C] | N15CCC2(CCN4C2)CC1.c16cccnc1.CCS5(=O)=O.C46=O |
COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1 | 1768749 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc8cc1.c17cc(C)on1.C5C4=O.C38=O.CO6.O35.N47 |
Cc1c(C(=O)N2CC(C)CC(C)C2)sc2nc3n(c(=O)c12)CCC3 | 296106 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][S][C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=Ring1][#Branch1][C][C][C][Ring1][Branch2] | Cc1c5sc2nc3n(c(=O)c12)CCC3.N14CC(C)CC(C)C1.C45=O |
O=C(CN1CCNC1=O)N1CCCC(OCc2ccccn2)C1 | 335727 | [O][=C][Branch1][#Branch2][C][N][C][C][N][C][Ring1][Branch1][=O][N][C][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | N13CCCC5C1.N16CCNC1=O.c17ccccn1.O=C3C6.O45.C47 |
Cc1ccc(-c2n[nH]c(NC(=O)C3CCC(F)(F)CC3)n2)s1 | 1732459 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=N][NH1][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][=N][Ring1][S][S][Ring2][Ring1][Branch1] | C16CCC(F)(F)CC1.Cc1ccc7s1.c17n[nH]c5n1.C46=O.N45 |
CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc[nH]c1=O | 781775 | [C][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | c14ccc(Cl)cc1.c16ccc[nH]c1=O.CN25.C5C3.C26=O.O34 |
Cn1c(CCC(=O)N2CCC(CO)C(O)C2)nc2cccnc21 | 1696497 | [C][N][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | Cn1c4nc2cccnc21.N13CCC5C(O)C1.C4CC3=O.C5O |
COc1cc(-c2nnc3c(N)cccn23)cc(OC)c1OC | 1631334 | [C][O][C][=C][C][Branch1][P][C][=N][N][=C][C][Branch1][C][N][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c17nnc2c(N)cccn12.c14cc7cc5c16.CO4.O5C.O6C |
Cc1ccc(S(=O)(=O)N(C)CC2CC2)cc1C(N)=O | 1834854 | [C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][#C][C][Branch1][C][N][=O] | Cc1ccc(S4(=O)=O)cc15.N34C.C16CC1.C5(N)=O.C36 |
Cc1nnc(NC(=O)COc2ccc(C(F)(F)F)cc2)s1 | 1819485 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Ring2][Ring1][Ring2] | c15ccc7cc1.Cc1nnc6s1.C3(=O)C4.C7(F)(F)F.N36.O45 |
NC(=O)C(NC(=O)Cc1ccc(-n2cnnn2)cc1)c1ccccc1 | 631370 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc7cc1.c15ccccc1.NC(=O)C45.n17cnnn1.C3(=O)C6.N34 |
CC1(C(N)=O)CN(C(=O)CCc2ccc(F)cc2)CCO1 | 1028638 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring2] | CC14CN3CCO1.c15ccc(F)cc1.C3(=O)CC5.C4(N)=O |
Cn1cc(CNc2cccc(OCCn3cccn3)c2)cn1 | 1923296 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][C][Branch1][O][O][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][=C][C][=N][Ring2][Ring1][Branch1] | c17cccc5c1.Cn1cc9cn1.n18cccn1.C4C8.C69.N67.O45 |
CC1CCC(C)N(C(=O)Nc2nnc(C(F)F)s2)C1 | 1420428 | [C][C][C][C][C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][S][Ring1][Branch2][C][Ring2][Ring1][C] | CC1CCC(C)N3C1.c15nnc6s1.C34=O.C6(F)F.N45 |
COc1ccc(NC(=O)C(C)Nc2ccc3c(c2)oc(=O)n3C)cc1 | 1154810 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][#Branch1] | c18ccc2c(c1)oc(=O)n2C.c15ccc7cc1.C4(=O)C6C.CO5.N47.N68 |
COC(=O)C(NC(=O)c1ccc(-n2cccc2)cc1)C(C)C | 1045367 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][C][C] | C3(=O)C5C(C)C.c16ccc7cc1.n17cccc1.C46=O.CO3.N45 |
CC(c1ccc(F)cc1)N(C)C(=O)Nc1ccc2oc(=O)n(C)c2c1 | 1689113 | [C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][O] | c16ccc2oc(=O)n(C)c2c1.c17ccc(F)cc1.CC57.N35C.C34=O.N46 |
Cc1nnc(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)o1 | 117420 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl][O][Ring2][Ring1][Ring2] | c15cc(S(C)(=O)=O)ccc1Cl.Cc1nnc6o1.C35=O.C46.O34 |
O=C(COc1cccc(Oc2ncccn2)c1)NCC1CCC1 | 902473 | [O][=C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][N][C][C][C][C][C][Ring1][Ring2] | c16cccc7c1.c15ncccn1.O=C3C4.C19CCC1.O46.O57.N38.C89 |
CC(=O)NC1CCN(Cc2cc(=O)c3cc(C)ccc3[nH]2)C1 | 1401037 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][N][C][Ring2][Ring1][C] | c17cc(=O)c2cc(C)ccc2[nH]1.C16CCN5C1.CC4=O.N46.C57 |
COc1ccc(-c2nc(Cn3cnc(C4CCC4)cc3=O)co2)cc1 | 1344299 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O][=C][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | n16cnc8cc1=O.c15ccc9cc1.c19nc7co1.C18CCC1.CO5.C67 |
COc1cccc(-c2nnn(Cc3ccc(C(N)=O)cc3)n2)c1 | 285464 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][=N][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][=Ring1][#C][=C][Ring2][Ring1][Branch1] | c14cccc8c1.c17ccc5cc1.c18nnn6n1.C5(N)=O.CO4.C67 |
O=C(Nc1ccnn1CC1CC1)c1ncoc1C1CCCO1 | 1363224 | [O][=C][Branch1][#C][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][N][=C][O][C][=Ring1][Branch1][C][C][C][C][O][Ring1][Branch1] | c13ccnn15.c14ncoc17.C17CCCO1.O=C24.C16CC1.N23.C56 |
C=CCSc1n[nH]c(=O)n1-c1cccc(Cl)c1 | 67621 | [C][=C][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14n[nH]c(=O)n13.c13cccc(Cl)c1.C=CC2.S24 |
COCCc1noc(C2CC(=O)N(C3CC3)C2)n1 | 1928211 | [C][O][C][C][C][=N][O][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=N][Ring1][=C] | C17CC(=O)N6C1.c15noc7n1.C4C5.C16CC1.CO4 |
Cc1n[nH]cc1NC(=O)CCNC(=O)c1cccs1 | 695539 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1n[nH]cc15.C2(=O)CC4.c16cccs1.C36=O.N25.N34 |
O=C(Nn1cnc2ccccc2c1=O)c1cc(Cl)cc(Cl)c1 | 270325 | [O][=C][Branch1][P][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | O=C3Nn1cnc2ccccc2c1=O.c13cc(Cl)cc(Cl)c1 |
COc1ccccc1NC(=O)N1CCCC1C(=O)OC(C)(C)C | 1023154 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c16ccccc17.N14CCCC18.C5(C)(C)C.C34=O.C28=O.CO6.N37.O25 |
COC(=O)CC1CN(Cc2c(C)nn(-c3ccccc3)c2C)CCO1 | 1443893 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][C][O][Ring2][Ring1][Ring2] | c17c(C)nn8c1C.C16CN5CCO1.c18ccccc1.C4(=O)C6.CO4.C57 |
Cc1noc(C)c1S(=O)(=O)NC(C)C(C)(C)c1ccccc1 | 1708603 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c1S3(=O)=O.C2(C)C4(C)C.c14ccccc1.N23 |
CCN(CC)C(=O)c1ccc(OCc2c(C)noc2C)cc1 | 901193 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring1][#C] | c18ccc5cc1.c19c(C)noc1C.N367.C38=O.CC6.C7C.O45.C49 |
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