SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CNC(=O)c1ccc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)o1 | 1472189 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][N][C][Ring1][#Branch2][=O][O][Ring2][Ring1][C] | c16nc2c([nH]1)CC(C)(C)CNC2=O.c15ccc6o1.C45=O.CN4 |
Cc1cccc(NC(=O)c2sc3nc(C)ccc3c2N)c1 | 1314663 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][=C][Ring2][Ring1][Ring2] | c16sc2nc(C)ccc2c1N.Cc1cccc5c1.C46=O.N45 |
C#Cc1cccc(NC(=O)CNC(=O)NCCc2ccccc2F)c1 | 770671 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][#Branch1] | C#Cc1cccc8c1.c19ccccc1F.C3(=O)C6.C45=O.C7C9.N38.N46.N57 |
O=c1[nH]nc(SCc2cccc(F)c2)n1CC1CCCO1 | 926933 | [O][=C][NH1][N][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][=C][C][C][C][C][C][O][Ring1][Branch1] | O=c1[nH]nc7n14.c16cccc(F)c1.C15CCCO1.S37.C36.C45 |
COC(=O)c1ccc(C(=O)c2ccc(OC)nc2)o1 | 1824873 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][O][Ring1][#C] | c17ccc4nc1.c15ccc6o1.C35=O.C67=O.CO3.O4C |
Nc1ccc(C(=O)OCCc2ccccn2)cc1F | 1667515 | [N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][F] | Nc1ccc5cc1F.c16ccccn1.C35=O.C4C6.O34 |
CC(=O)N1CCC(C(=O)N2CCCC2c2ccc(F)cc2)CC1 | 564563 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | N13CCC5CC1.c16ccc(F)cc1.N14CCCC16.CC3=O.C45=O |
Nc1ccc(OCC(F)(F)F)c(S(=O)(=O)N2CCCC2)c1 | 1770906 | [N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Nc1ccc4c(S5(=O)=O)c1.C3C(F)(F)F.N15CCCC1.O34 |
O=C(NCC1CN2CCCCC2CO1)N1CCC2(CCCCC2)C1 | 1395716 | [O][=C][Branch1][P][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2] | C16CN2CCCCC2CO1.N14CCC2(CCCCC2)C1.O=C34.N35.C56 |
CCCC1(CO)CCCN(C(=O)c2cc(-c3ccsc3)n[nH]2)C1 | 1401804 | [C][C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][Ring2][Ring1][Ring2] | C167CCCN4C1.c15cc8n[nH]1.c18ccsc1.CCC6.C45=O.C7O |
CCCCC(O)c1ccc2c(c1)C(C)C(=O)N2CC | 799104 | [C][C][C][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C] | c13ccc2c(c1)C(C)C(=O)N2CC.CCCCC3O |
Cc1ccc(C(=O)COc2ccc(C)cc2N)cc1 | 524636 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][Ring2][Ring1][C] | c14ccc(C)cc1N.Cc1ccc5cc1.C5(=O)C3.O34 |
Cc1n[nH]c(C)c1C(C)C(=O)NCC(C)c1nc2ccccc2s1 | 1561941 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.Cc1n[nH]c(C)c16.C6(C)C3=O.C4C5C.N34 |
Cc1ccc(OCC(=O)Nc2ccccc2C(N)=O)cc1C | 7115 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.c16ccccc17.C4C3=O.C7(N)=O.O45.N36 |
CC(C)NC(=O)c1cccc(-c2ccc(CO)cc2)c1 | 430687 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][=C][Ring1][=C] | c15cccc7c1.c17ccc6cc1.CC4C.C35=O.N34.C6O |
CCS(=O)(=O)N(C)CC(=O)Nc1ccccc1 | 661358 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.CCS4(=O)=O.C3C2=O.N34C.N25 |
Nc1cc(Cl)ccc1NC(=O)Cn1cc(Br)cn1 | 502996 | [N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | Nc1cc(Cl)ccc13.n14cc(Br)cn1.C2(=O)C4.N23 |
COC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1-c1ncc[nH]1 | 911209 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][NH1][Ring1][Branch1] | C15C(=O)NCCN13.c14ccccc16.c16ncc[nH]1.C2(=O)C5.C34=O.CO2 |
CC(O)CN(C)S(=O)(=O)c1ccc(Cl)cc1F | 728711 | [C][C][Branch1][C][O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1ccc(Cl)cc1F.CC(O)C2.N23C |
COc1cccc(C(=O)NCC(OC)c2cccc(F)c2)c1 | 1526555 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c15cccc7c1.c18cccc(F)c1.C6C48.C37=O.CO5.N36.O4C |
COc1ccccc1OCC(=O)N(Cc1cccn1C)C1CC1 | 1851747 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1] | c14ccccc15.c18cccn1C.C3C2=O.N267.C17CC1.CO4.O35.C68 |
CC(NC(=O)c1c[nH]nc1-c1ccccc1F)c1cnn(C)c1 | 1904225 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c16ccccc1F.c14c[nH]nc16.c15cnn(C)c1.CC35.C24=O.N23 |
CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Cl)cn1 | 809736 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | CCS(=O)(=O)c1ccccc14.c13ccc(Cl)cn1.C24=O.N23 |
O=C(CNC(=O)c1cnc2ccoc2c1)NCC1CCCCC1 | 1172853 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][C][C][C][Ring1][=Branch1] | c17cnc2ccoc2c1.C18CCCCC1.O=C3C5.C47=O.N45.N36.C68 |
Cc1nc(CN2CCCN(Cc3nc4c(F)cccc4[nH]3)CC2)no1 | 991030 | [C][C][=N][C][Branch2][Ring1][S][C][N][C][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][O][Ring2][Ring1][Branch2] | c18nc2c(F)cccc2[nH]1.N15CCCN6CC1.Cc1nc7no1.C57.C68 |
CCOc1cccc(CNC(=O)Cc2c(C)[nH]c3ccnn3c2=O)c1 | 890266 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=C][C][=N][N][Ring1][Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1] | c19c(C)[nH]c2ccnn2c1=O.c16cccc8c1.C4(=O)C9.CC5.O56.C78.N47 |
COC(=O)c1ccc2nc(NC(=O)c3ccc(C#N)cc3)sc2c1 | 125813 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c17ccc2nc6sc2c1.c18ccc(C#N)cc1.C47=O.C58=O.CO4.N56 |
COc1ncccc1C(=O)N(CCC#N)CCC(F)(F)F | 1309152 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][Branch1][C][F][Branch1][C][F][F] | c13ncccc16.C5CC(F)(F)F.C4CC#N.C26=O.N245.CO3 |
Cc1ccccc1C(=O)NCCc1c[nH]c2ccccc12 | 260214 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ccccc12.Cc1ccccc15.C35=O.C4C6.N34 |
Cc1ccc(NC(=O)C(C)(C)C)cc1NC(=O)Cc1ccc[nH]1 | 1376704 | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | Cc1ccc4cc15.C2(=O)C(C)(C)C.c16ccc[nH]1.C3(=O)C6.N24.N35 |
CCC(C(=O)NC)N(c1ccccc1)S(C)(=O)=O | 257742 | [C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | CCC3C2=O.c15ccccc1.S4(C)(=O)=O.N345.N2C |
Cc1nc(C2CCCCCN2C(=O)COc2ccccc2C#N)no1 | 1486183 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][O][Ring2][Ring1][Branch2] | C16CCCCCN13.c15ccccc1C#N.Cc1nc6no1.C3(=O)C4.O45 |
CCc1nnc(NC(=O)NC2CCSc3ccc(F)cc32)s1 | 583316 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][S][Ring2][Ring1][Ring2] | N5C1CCSc2ccc(F)cc21.c17nnc6s1.C45=O.CC7.N46 |
CC(C)(O)C1CCCN1C(=O)NCc1cccc(-c2ccccn2)c1 | 1548344 | [C][C][Branch1][C][C][Branch1][C][O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N] | c17cccc8c1.C16CCCN13.c18ccccn1.CC6(C)O.C34=O.N45.C57 |
Cc1ccc(C)c(CC(=O)Nc2ccc(CN3CCCC3=O)cc2)c1 | 1109744 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c7c1.c15ccc8cc1.N16CCCC1=O.C7C4=O.N45.C68 |
CC1CC1CNC(=O)NCc1ccccc1OC(F)F | 651731 | [C][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c18ccccc14.CC1CC17.O4C(F)F.C23=O.C57.N25.N36.C68 |
CCC(=O)Nc1ccc(NC(=O)NCc2cnn(C)c2)cc1C | 1667509 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][P][C] | c17ccc8cc1C.c19cnn(C)c1.CCC3=O.C45=O.N37.N48.N56.C69 |
Cc1ccc(C(C)N(C)C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)s1 | 805459 | [C][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N][S][Ring2][Ring1][#Branch1] | c16ccc2[nH]c(=O)c(=O)[nH]c2c1.Cc1ccc7s1.C57C.N45C.C46=O |
Cn1cc(NCc2ccccc2C(F)(F)F)cn1 | 467373 | [C][N][C][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][P] | c15ccccc16.Cn1cc4cn1.C6(F)(F)F.N34.C35 |
CC1(C)C(=O)C2(C(=O)NCc3ccc4c(c3)OCO4)CCC1C2 | 148531 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][C] | CC1(C)C(=O)C27CCC1C2.c18ccc2c(c1)OCO2.C57=O.N56.C68 |
CCCc1cc(C(=O)NCc2noc(-c3ccccc3)n2)[nH]n1 | 223178 | [C][C][C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][NH1][N][=Ring2][Ring1][Ring2] | c17cc6[nH]n1.c18noc9n1.c19ccccc1.CCC7.C46=O.N45.C58 |
CCNC(=O)C(C)NC(=O)c1ccc(N2CCCC2=O)cc1 | 158903 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c17ccc8cc1.N18CCCC1=O.C3(=O)C6C.C47=O.CC5.N35.N46 |
CC(C)CCn1c(=O)c2cccnc2n(Cc2ccccc2F)c1=O | 142861 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring1][=O] | n13c(=O)c2cccnc2n4c1=O.c15ccccc1F.CC(C)CC3.C45 |
O=C(NCC1CN2CCCCC2CO1)Nc1ccc(F)c(F)c1 | 1396719 | [O][=C][Branch1][P][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | C17CN2CCCCC2CO1.c16ccc(F)c(F)c1.O=C34.N35.C57.N46 |
Cc1cc(CNC(=O)N2CCN(C(=O)c3cccc(O)c3)CC2)on1 | 1716780 | [C][C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][#C][O][N][=Ring2][Ring1][Branch2] | N15CCN6CC1.c18cccc(O)c1.Cc1cc9on1.C45=O.C68=O.C79.N47 |
CCCc1noc(CNc2cc(C(=O)NCC)ccc2C)n1 | 764966 | [C][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][N][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Ring1][O][C][=N][Ring2][Ring1][Ring1] | c16cc7ccc1C.c18noc9n1.CCC8.C37=O.C49.N46.N35.C5C |
CN(CC1CC1)C(=O)Nc1nc(C2CC2)cs1 | 630620 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2] | c16nc8cs1.CN35.C17CC1.C34=O.C18CC1.C57.N46 |
CCNC(=O)CSc1nnc(-c2cccc(C)c2)n1C | 74636 | [C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][N][C] | c16nnc7n1C.c17cccc(C)c1.C3(=O)C5.CC4.N34.S56 |
O=C(COc1ncnc2sccc12)NCCOc1ccccc1 | 1577771 | [O][=C][Branch1][S][C][O][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ncnc2sccc12.c17ccccc1.O=C3C4.C8C5.O46.N38.O57 |
Cc1occc1C(=O)Nc1ccc2[nH]c3ccccc3c2c1 | 596974 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N] | c15ccc2[nH]c3ccccc3c2c1.Cc1occc16.C46=O.N45 |
Cc1[nH]c2cc(C3CCCN3C(=O)c3cn[nH]n3)nn2c(=O)c1C | 220910 | [C][C][NH1][C][=C][C][Branch2][Ring1][Ring1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][NH1][N][=Ring1][Branch1][=N][N][Ring1][P][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1][C] | Cc1[nH]c2cc6nn2c(=O)c1C.C16CCCN14.c15cn[nH]n1.C45=O |
CCOC(=O)c1c(C)cc(C)c(C(=O)OCC)c1O | 590176 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Ring1][=N][O] | c16c(C)cc(C)c7c1O.C26=O.C37=O.CC4.O24.O35.C5C |
NC(=O)Cc1ccc(OCC(=O)N2CCCCc3ccccc32)cc1 | 805320 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | N14CCCCc2ccccc21.c17ccc6cc1.NC(=O)C7.C5C4=O.O56 |
CS(=O)(=O)N1CCC(NC(=O)c2cccc(C(N)=O)c2)CC1 | 883742 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | N14CCC5CC1.c16cccc7c1.CS4(=O)=O.C36=O.C7(N)=O.N35 |
Cc1cccnc1NC(=O)NCC(O)C(F)(F)F | 610591 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | Cc1cccnc15.C4C(O)C(F)(F)F.C23=O.N25.N34 |
Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CCCC1=O | 242034 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][N][C][C][C][C][Ring1][Branch1][=O] | Cc1cc5ccc17.C16CCCCC1.N17CCCC1=O.C34=O.N35.N46 |
COc1cccc(CNC(=O)Cc2c(C)nc(C)[nH]c2=O)c1 | 415641 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][=C][Ring2][Ring1][Ring2] | c17c(C)nc(C)[nH]c1=O.c14cccc6c1.C3(=O)C7.CO4.C56.N35 |
Cc1ccccc1C(=O)Nc1cc(N2CCCC2)ncn1 | 1148743 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O] | Cc1ccccc16.c14cc5ncn1.N15CCCC1.C36=O.N34 |
Cc1ccc(C(=O)NCCC(=O)N2CCCc3ccccc32)o1 | 1643880 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][Ring2][Ring1][=Branch1] | N15CCCc2ccccc21.Cc1ccc7o1.C6CC5=O.C47=O.N46 |
O=C(Cn1ccccc1=O)NCCc1cccc2cccnc12 | 529298 | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2cccnc12.n15ccccc1=O.O=C3C5.C4C6.N34 |
COCC(C)NC(=O)Cn1c(=O)n(C)c2ccccc21 | 382410 | [C][O][C][C][Branch1][C][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] | n16c(=O)n(C)c2ccccc21.C4C5C.C3(=O)C6.CO4.N35 |
COc1ccc(C(C)C)cc1C(=O)N1CCC(O)CC1 | 1582081 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c13ccc5cc14.N12CCC(O)CC1.C5(C)C.C24=O.CO3 |
CCCNC(=O)CN(c1ccccc1CC)S(C)(=O)=O | 95630 | [C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccccc17.C2(=O)C4.S5(C)(=O)=O.CCC3.N456.N23.C7C |
COc1cc(CO)ccc1Oc1nc2ccccc2n2cnnc12 | 1766552 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][=N][Ring1][Branch1] | c13nc2ccccc2n2cnnc12.c14cc6ccc15.CO4.C6O.O35 |
CCn1nc(C)cc1-c1nnc(CCC(=O)NCC(=O)NC)o1 | 1644648 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][O][Ring1][#C] | n15nc(C)cc17.c17nnc6o1.C6CC2=O.C4C3=O.CC5.N24.N3C |
Cc1ccc(NC(=O)N2CCC(CN3CCOCC3)CC2)cc1 | 333179 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.N15CCC8CC1.N16CCOCC1.C45=O.N47.C68 |
Cc1ccc(N2CC(C(=O)NC3CCCCC3)CC2=O)c(C)c1 | 90513 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7c(C)c1.N17CC6CC1=O.C15CCCCC1.C46=O.N45 |
O=C(c1cc(C2CC2)[nH]n1)N1CCCCCC1c1ccncc1 | 984111 | [O][=C][Branch1][#C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | N13CCCCCC15.c14cc6[nH]n1.c15ccncc1.O=C34.C16CC1 |
CC(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c2n1 | 107913 | [C][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][NH1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | c15nc4c2[nH]c(=O)n6c2n1.c16ccc(Cl)cc1.CC5C.C4(N)=O |
Cc1c(C2NC(=O)c3ccccc3N2)cc(C#N)n1C | 174081 | [C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][Branch1][Ring1][C][#N][N][Ring2][Ring1][C][C] | C14NC(=O)c2ccccc2N1.Cc1c4cc(C#N)n1C |
COc1ccc(C(=O)N(Cc2ccccc2F)CC2CCCO2)cc1 | 1640923 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | c14ccc7cc1.c19ccccc1F.C18CCCO1.C37=O.N356.CO4.C59.C68 |
O=C(c1csc2ccccc12)N1CCC2(CC1)OCCO2 | 292969 | [O][=C][Branch1][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.c14csc2ccccc12.O=C34 |
O=C(CCN1C(=O)CCc2ccccc21)NCC(=O)N1CCCC1 | 1178160 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | O=C3CCN1C(=O)CCc2ccccc21.N14CCCC1.C5C4=O.N35 |
COc1ccc(CCNC(=O)N2CCC(C)CC2)c(OC)c1OC | 954068 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc9c6c17.N14CCC(C)CC1.C9C8.C34=O.CO5.N38.O6C.O7C |
Cn1nc(NCCCN2CCOCC2)c(=O)n(C)c1=O | 248218 | [C][N][N][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1nc5c(=O)n(C)c1=O.N14CCOCC1.C3CC4.N35 |
C=CCN(CC=C)C(=O)C(C)Sc1ncnc2sc(C)cc12 | 1383738 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=N][C][S][C][Branch1][C][C][=C][C][Ring1][#Branch2][=Ring1][=Branch1] | c17ncnc2sc(C)cc12.C3(=O)C6C.C=CC4.N345.C5C=C.S67 |
Nc1ccccc1CS(=O)(=O)NC1(CO)CCCC1 | 735634 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1] | Nc1ccccc15.C124CCCC1.C5S3(=O)=O.N23.C4O |
COc1ccc(NC(=O)NCCc2nnc3ccccn23)cc1OC | 743583 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][O][C] | c1%10nnc2ccccn12.c16ccc9cc17.C45=O.C8C%10.CO6.N49.N58.O7C |
CCCC1CN(C(=O)CNC(=O)c2cccc(F)c2)CCO1 | 1367220 | [C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring1] | C17CN3CCO1.c16cccc(F)c1.C3(=O)C5.CCC7.C46=O.N45 |
CC(OC(=O)c1cccc(Cl)c1N)C(=O)NCC(F)(F)F | 372754 | [C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | c16cccc(Cl)c1N.CC4C3=O.C5C(F)(F)F.C26=O.O24.N35 |
CC(=O)NCc1ccc(C(=O)OC(C(N)=O)c2ccccc2)cc1 | 344844 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc7cc1.c19ccccc1.C59C(N)=O.CC4=O.C37=O.N46.C68.O35 |
COc1cccc(OC)c1C(=O)NCCc1ncc2ccccn12 | 419843 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c18ncc2ccccn12.c14cccc5c17.C37=O.C6C8.CO4.O5C.N36 |
CC(C)C(=O)NCCCS(=O)(=O)c1ccccc1 | 679937 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3CCS(=O)(=O)c1ccccc1.CC(C)C2=O.N23 |
Cc1cccc(-c2noc(C(=O)NCC(C)C)c2N)c1 | 1133636 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][N][N][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.c16noc5c1N.C4C(C)C.C35=O.N34 |
CCN(CC)C(=O)COc1cccc(F)c1C#N | 847671 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N] | c14cccc(F)c1C#N.C2(=O)C3.N256.CC5.C6C.O34 |
O=S(=O)(NCC1CCCCC1)c1ccc2c(c1)OCCCO2 | 239917 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | O=S4(=O)c1ccc2c(c1)OCCCO2.C15CCCCC1.N34.C35 |
O=C(NC1CCCN(Cc2ccccc2)C1=O)c1cccs1 | 1389765 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][C][=C][S][Ring1][Branch1] | C14CCCN6C1=O.c17ccccc1.c15cccs1.O=C35.N34.C67 |
Cc1cc(NC(=O)CCN2CCOCC2C)no1 | 600628 | [C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][O][Ring1][P] | N14CCOCC1C.Cc1cc5no1.C3(=O)CC4.N35 |
Cc1ccc(C)c(OCC(=O)NCc2nc(C)sc2C)c1 | 1317638 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c5c1.c17nc(C)sc1C.C4C3=O.O45.N36.C67 |
Cn1cnnc1SCC(=O)N1CCc2cc(F)ccc2C1 | 1419708 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2cc(F)ccc2C1.Cn1cnnc15.C4C3=O.S45 |
CCOC(=O)C1CCCN(C(=O)COc2ccc(C)cc2)C1 | 1818496 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][P] | C18CCCN4C1.c17ccc(C)cc1.C4(=O)C6.C38=O.CC5.O35.O67 |
COc1ncccc1NC(=O)NCC(O)COc1cccc(F)c1 | 603537 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15ncccc18.c16cccc(F)c1.C7C(O)C4.C23=O.CO5.N28.N37.O46 |
CCOc1ccc(C(C)=O)cc1NC(=O)N(C)Cc1ccncc1C | 1506487 | [C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C] | c15ccc8cc17.c19ccncc1C.C8(C)=O.C23=O.N36C.CC4.O45.N27.C69 |
CS(=O)(=O)NC1CCCN(C(=O)c2ccco2)C1 | 1806441 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N] | C15CCCN3C1.c16ccco1.CS4(=O)=O.C36=O.N45 |
CCOC(=O)Cc1csc(NC(=O)c2cccc3cccnc23)n1 | 211605 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][C] | c18cccc2cccnc12.c19csc7n1.C4(=O)C9.C58=O.CC6.O46.N57 |
O=c1cc[nH]c2cc(N3CCCCCC3)c(F)cc12 | 17647 | [O][=C][C][=C][NH1][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Ring1][=C] | O=c1cc[nH]c2cc4c(F)cc12.N14CCCCCC1 |
O=C(c1ccncc1F)N(Cc1cccnc1)CC1CCCO1 | 1180855 | [O][=C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][F][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1] | c15ccncc1F.c17cccnc1.C16CCCO1.O=C25.N234.C37.C46 |
CCOc1ccccc1NC(=O)Nc1cc(N2CCCCC2)ncn1 | 1148725 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N] | c16ccccc19.c17cc8ncn1.N18CCCCC1.C34=O.CC5.O56.N39.N47 |
O=C(c1cn2c3c(cccc3c1=O)CC2)N1CCCC1 | 447965 | [O][=C][Branch2][Ring1][=Branch1][C][=C][N][C][=C][Branch1][O][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring1][O][N][C][C][C][C][Ring1][Branch1] | c15cn2c3c(cccc3c1=O)CC2.N14CCCC1.O=C45 |
O=C1CCN(Cc2ccc(-n3cncn3)cc2)CCN1 | 1744831 | [O][=C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][N][Ring2][Ring1][Ring1] | O=C1CCN4CCN1.c15ccc6cc1.n16cncn1.C45 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.