SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCc1c(C)sc(NC(=O)c2cc(C3CC3)on2)c1C#N | 56229 | [C][C][C][=C][Branch1][C][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][=C][Ring1][P][C][#N] | c17c(C)sc5c1C#N.c16cc8on1.C46=O.C18CC1.CC7.N45 |
COCCOCC(=O)N(C)Cc1ccc(F)cc1 | 655477 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.C5C2=O.C3C4.N26C.CO3.O45.C67 |
COc1ccccc1C(O)CNC(=O)Cc1ccc(F)cc1 | 556043 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccccc15.c16ccc(F)cc1.C5(O)C4.C2(=O)C6.CO3.N24 |
CCNc1ccnc(N2CCC(O)(c3ccccc3)C2)n1 | 884496 | [C][C][N][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][C] | c15ccnc6n1.N16CCC7(O)C1.c17ccccc1.CC4.N45 |
Cc1cc2ccccc2n1CC(=O)Nc1nccs1 | 129423 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1cc2ccccc2n15.c14nccs1.C5C3=O.N34 |
Cc1ccc(C(C)NC(=O)c2sccc2C#N)cc1F | 1307506 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][=C][Ring2][Ring1][C][F] | Cc1ccc6cc1F.c15sccc1C#N.C46C.C35=O.N34 |
CC(NC(=O)Nc1cccn(C)c1=O)c1cccc(OC(F)F)c1 | 1114955 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | c16cccn(C)c1=O.c17cccc4c1.O4C(F)F.CC57.C23=O.N25.N36 |
COCC(=O)N1CCCC1c1nccnc1Nc1cccc(C)n1 | 1029504 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c16nccnc14.c15cccc(C)n1.N12CCCC16.C3C2=O.CO3.N45 |
CN(C)c1c(Cl)cccc1NC(=O)NCC(=O)Nc1ccccc1 | 633044 | [C][N][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16c7cccc1Cl.c18ccccc1.C5C4=O.CN6C.C23=O.N27.N35.N48 |
COc1cccc2sc(NC(=O)Cc3ccsc3)nc12 | 237692 | [C][O][C][=C][C][=C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][=N][C][Ring2][Ring1][C][=Ring1][=C] | c15cccc2sc6nc12.c17ccsc1.C4(=O)C7.CO5.N46 |
CSc1nnnn1-c1cccc(NC(=O)c2ccncc2)c1 | 805067 | [C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][#C] | c16cccc4c1.c17nnnn16.c15ccncc1.C35=O.CS7.N34 |
CCCNC(=O)CNS(=O)(=O)c1ccc(C)cc1C | 175595 | [C][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | S5(=O)(=O)c1ccc(C)cc1C.C2(=O)C4.CCC3.N23.N45 |
CC(C)c1ccccc1OCC(=O)Nc1cccc(C(=O)N(C)C)c1 | 254971 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][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] | c18ccccc15.c16cccc7c1.C4C2=O.CC8C.C37=O.N3(C)C.O45.N26 |
CC(C)OCc1cccc(CNC(=O)c2cnc3ccoc3c2)c1 | 1172952 | [C][C][Branch1][C][C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c18cnc2ccoc2c1.c19cccc%10c1.CC5C.C48=O.O56.C69.C7%10.N47 |
O=c1[nH]c(CNc2ccc(Cl)cc2)nn1Cc1ccccc1F | 1642529 | [O][=C][NH1][C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=c1[nH]c6nn15.c14ccc(Cl)cc1.c17ccccc1F.C36.N34.C57 |
COc1ccc(-n2nnc(CO)c2C(F)(F)F)cc1Cl | 838874 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P][Cl] | c13ccc6cc1Cl.n16nnc4c15.C5(F)(F)F.CO3.C4O |
CCOc1ccc(CCC(=O)N(C)c2ccccc2)cc1N | 1645579 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N] | c15ccc7cc1N.c16ccccc1.C7CC3=O.N36C.CC4.O45 |
Cc1nnc(SCC(=O)NC(C)c2ccc(Cl)cc2)s1 | 151739 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Ring1] | c16ccc(Cl)cc1.Cc1nnc7s1.C5C3=O.C46C.S57.N34 |
CC(C)NC(=O)N1CCC(CN2CCOCC2)CC1 | 348126 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] | N14CCC7CC1.N16CCOCC1.CC5C.C34=O.N35.C67 |
Cc1nnsc1C(=O)N1CCN(C2CC2)CC1c1ccccc1 | 1739969 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCN4CC16.Cc1nnsc15.c16ccccc1.C35=O.C14CC1 |
CC(NC(=O)C1CCCCC1)C(=O)NC(C)(C)C | 690119 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | C16CCCCC1.CC4C3=O.C5(C)(C)C.C26=O.N24.N35 |
Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O | 1794167 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][NH1][C][Ring2][Ring1][Branch1][=O] | Cc1nnc7[nH]c1=O.c15cccc6c1.C4C3=O.C6(F)(F)F.S47.N35 |
Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)NCC1(C)CCCC1 | 1274284 | [C][C][O][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | Cc1oc(S4(=O)=O)cc15.C16(C)CCCC1.N4(C)C.C25=O.N23.C36 |
Cc1cc(C)n2ncc(-c3noc(C4(O)CCCC4)n3)c2n1 | 1546118 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2ncc6c2n1.c16noc5n1.C15(O)CCCC1 |
COC(=O)c1cccc2nc(-c3ccc(F)c(F)c3F)nn12 | 1255197 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][Branch1][S][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][=N][N][Ring2][Ring1][C][Ring1][=C] | c15cccc2nc6nn12.c16ccc(F)c(F)c1F.C45=O.CO4 |
C=CC=c1c(=CC)oc2c(NCc3ccccc3)nc(C)nc12 | 433203 | [C][=C][C][=C][C][=Branch1][Ring1][=C][C][O][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][=C][Ring2][Ring1][Ring2][Ring1][#C] | C=CC=c1c(=CC)oc2c5nc(C)nc12.c16ccccc1.N45.C46 |
c1ccc(CSc2nc(CCC3CCCC3)n[nH]2)nc1 | 415576 | [C][=C][C][=C][Branch2][Ring1][Branch1][C][S][C][=N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][=N][NH1][Ring1][N][N][=C][Ring2][Ring1][Ring2] | c1ccc5nc1.c18nc6n[nH]1.C17CCCC1.C6C7.C45.S48 |
CCCCCN(C(=O)c1ccc2c(c1)CCN2)C(C)C | 494747 | [C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C] | c16ccc2c(c1)CCN2.CCCCC4.N345.C36=O.C5(C)C |
CN(C)C(=O)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1 | 390831 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][Ring1][P] | N15CCN6CC1.c18ccccc1.C178CC1.CN4C.C45=O.C67=O |
NC(=O)C1CCN(C(=O)c2ccccc2F)c2ccccc21 | 1907959 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | NC(=O)C1CCN3c2ccccc21.c14ccccc1F.C34=O |
CCNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3 | 191838 | [C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C][Branch1][C][C][C][Ring1][O] | c17nc2sc3c(c2c(=O)[nH]1)CCC(C)C3.C4(=O)C6.CC5.N45.S67 |
CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1Cl | 137167 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][Cl] | c15ccc(S7(=O)=O)cc1Cl.C6C3=O.N67C.C18CC1.CC4.O45.N38 |
CCc1ccc2c(c1)C(=O)C(=O)N2Cc1ccncc1 | 134355 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13ccc2c(c1)C(=O)C(=O)N2C4.c14ccncc1.CC3 |
O=C(c1ccccn1)N1CCN(c2nnc3ccc(Cl)cn23)CC1 | 1856228 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=N][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S] | c15nnc2ccc(Cl)cn12.N14CCN5CC1.c16ccccn1.O=C46 |
CC(C)CCOC(=O)c1ccc(-n2cncn2)cc1 | 1051286 | [C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.CC(C)CC4.n16cncn1.C35=O.O34 |
CCC(C)NC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 | 1825553 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c18ccc9cc1.N17CCOCC1.CCC6C.C5(=O)C7.C34=O.N36.N48.N59 |
Cc1ccc(C(=O)C(C#N)c2nc(C)cs2)cc1 | 558229 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][P] | Cc1ccc3cc1.C3(=O)C4C#N.c14nc(C)cs1 |
CCC(C)C(=O)NCC(=O)NC(C)(C)c1ccccc1 | 1660017 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC(C)C2=O.c16ccccc1.C4C3=O.C56(C)C.N24.N35 |
CCN(CC)C(=O)C1CCCN(C(=O)NCC(C)C)C1 | 1178800 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][=N] | C18CCCN3C1.C7C(C)C.N256.C28=O.C34=O.CC5.C6C.N47 |
CN(CC1(CO)CCOCC1)C(=O)COc1ccc2c(c1)OCO2 | 1403070 | [C][N][Branch1][=C][C][C][Branch1][Ring1][C][O][C][C][O][C][C][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.C178CCOCC1.C3(=O)C4.CN36.C67.C8O.O45 |
CCC(C)NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)CC | 254324 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C] | c16ccc2c(c1)CCCN25.S5(=O)(=O)CC.CCC4C.C36=O.N34 |
C=CCOc1cc(C(=O)NCc2ccccc2)cc2occc12 | 1011969 | [C][=C][C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][O][C][=C][C][Ring2][Ring1][Ring1][=Ring1][Branch1] | c15cc7cc2occc12.c18ccccc1.C=CC4.C37=O.O45.N36.C68 |
COc1cc(C)nc(N2CCN(C(=O)c3cc[nH]n3)CC2)n1 | 955732 | [C][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | c15cc(C)nc6n1.N16CCN4CC1.c17cc[nH]n1.C47=O.CO5 |
CCOc1cc(F)ccc1NC(=O)N(C)Cc1ccncc1 | 633558 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cc(F)ccc17.c18ccncc1.C23=O.N36C.CC4.O45.N27.C68 |
CCN(C)S(=O)(=O)NC(CC(F)(F)F)c1ccc(F)cc1 | 1743424 | [C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N2(C)S(=O)(=O)N3.C34CC(F)(F)F.c14ccc(F)cc1.CC2 |
CC(C)n1cnnc1SCC(=O)N1CCN(c2ccccc2)CC1 | 111475 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N13CCN5CC1.n16cnnc17.c15ccccc1.C4C3=O.CC6C.S47 |
Cc1nn(C)cc1CN1CCOC(C)(C(=O)NC2CCCC2)C1 | 311854 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][#C] | N14CCOC6(C)C1.Cc1nn(C)cc17.C15CCCC1.C36=O.C47.N35 |
Cc1cc(C)n(CCCNC(=O)N2CCOC(C)(C)C2)n1 | 1758471 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][N][=Ring2][Ring1][Ring2] | N14CCOC(C)(C)C1.Cc1cc(C)n6n1.C6CC5.C34=O.N35 |
Cc1cccc(NC(=O)C2CNc3ccccc3O2)c1 | 306564 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | C16CNc2ccccc2O1.Cc1cccc5c1.C46=O.N45 |
CCN(CC(C)C#N)S(=O)(=O)c1ccc(F)c(F)c1 | 1647444 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | S4(=O)(=O)c1ccc(F)c(F)c1.C3C(C)C#N.N234.CC2 |
COc1cc(C(=O)NCCCO)cc(OC)c1OC | 313356 | [C][O][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C] | c13cc7cc4c15.C6CCO.C27=O.CO3.N26.O4C.O5C |
COc1ccc(S(=O)(=O)N2CCCN(C(C)=O)CC2)cc1 | 374486 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c14ccc(S5(=O)=O)cc1.N15CCCN3CC1.C3(C)=O.CO4 |
COc1ncccc1NC(=O)N1CCCN(C(=O)c2ccoc2)CC1 | 771769 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=C] | N14CCCN5CC1.c16ncccc17.c18ccoc1.C34=O.C58=O.CO6.N37 |
Cn1nccc1NC(=O)C1(c2ccc(F)cc2)CC1 | 1241384 | [C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c16ccc(F)cc1.Cn1nccc14.C156CC1.C35=O.N34 |
Cn1c(CO)nnc1SCc1c(F)cccc1Br | 1438152 | [C][N][C][Branch1][Ring1][C][O][=N][N][=C][Ring1][#Branch1][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br] | c14c(F)cccc1Br.Cn1c3nnc15.C3O.S25.C24 |
COC(=O)CC(NC(C)C)C(=O)c1ccc(C)c(C)c1 | 1068805 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | C2(=O)CC3C5=O.c15ccc(C)c(C)c1.C4(C)C.CO2.N34 |
CC(O)CNC(=O)c1ccc(F)c(S(=O)(=O)NC(C)C)c1 | 1555875 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][=C] | c16ccc(F)c(S5(=O)=O)c1.CC(O)C3.C26=O.C4(C)C.N23.N45 |
Cc1ccc(-c2ccc(=O)n(CC(=O)N(C)c3ccccc3)n2)s1 | 803150 | [C][C][=C][C][=C][Branch2][Ring1][P][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][C][S][Ring2][Ring1][#Branch1] | c17ccc(=O)n6n1.Cc1ccc7s1.c15ccccc1.C6C4=O.N45C |
Cc1nc(-c2ccccc2)sc1Cn1cccn1 | 1208837 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][N][C][=C][C][=N][Ring1][Branch1] | Cc1nc5sc14.c15ccccc1.n13cccn1.C34 |
CCC(CC)C(=O)NCC(=O)c1cc(F)ccc1OC | 708657 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C] | c15cc(F)ccc13.CCC(CC)C2=O.C4C5=O.N24.O3C |
CCCC(C)N1CC(C(=O)Nc2ccc3oc(C)nc3c2)CC1=O | 1713307 | [C][C][C][C][Branch1][C][C][N][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O] | c15ccc2oc(C)nc2c1.N17CC6CC1=O.CCCC7C.C46=O.N45 |
CC(=O)NC(c1ccccn1)C1CCCN(C(=O)C2CCCCC2)C1 | 299855 | [C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C] | C18CCCN4C1.c17ccccn1.C16CCCCC1.CC3=O.C578.C46=O.N35 |
Cc1ccc(NC(=O)c2c(N)oc3ccc(Cl)cc3c2=O)cc1 | 1636413 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1] | c16c(N)oc2ccc(Cl)cc2c1=O.Cc1ccc5cc1.C46=O.N45 |
O=C(Nc1cnc(N2CCCC2)nc1)c1ccc(F)cc1Cl | 871334 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c16ccc(F)cc1Cl.c15cnc4nc1.N14CCCC1.O=C36.N35 |
CC(C)NC(=O)CN(C)C(=O)Nc1cccc(C#N)c1 | 1219988 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c17cccc(C#N)c1.C2(=O)C6.CC5C.N36C.C34=O.N25.N47 |
CC(Nc1cnn(CC2CCCO2)c1)c1nc2ccccc2o1 | 1563022 | [C][C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17nc2ccccc2o1.c14cnn5c1.C16CCCO1.CC37.N34.C56 |
C#CCSc1nnc(NC(=O)Nc2ccc(C)cc2)s1 | 99534 | [C][#C][C][S][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][S] | c17ccc(C)cc1.c18nnc6s1.C#CC5.C34=O.S58.N36.N47 |
O=C(C1CC(=O)N(c2ccccc2)C1)N(CCO)CCO | 515076 | [O][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][N][Branch1][Ring2][C][C][O][C][C][O] | C16CC(=O)N7C1.c17ccccc1.O=C36.N345.C4CO.C5CO |
CC(OC(=O)c1ccc(Cl)c(N)c1)C(=O)NCc1ccco1 | 1801158 | [C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccc(Cl)c(N)c1.CC4C3=O.c17ccco1.C26=O.O24.N35.C57 |
CN(Cc1cccs1)S(=O)(=O)c1ccc(Cl)c(N)c1 | 467130 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(Cl)c(N)c1.c14cccs1.CN23.C24 |
COc1ccc(C(=O)N(c2ccccc2C)C(C)C)nn1 | 1182416 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][N][=N][Ring2][Ring1][Ring1] | c14ccc7nn1.c16ccccc1C.C37=O.N356.C5(C)C.CO4 |
O=C(CCC1CCN(C(=O)C2CC3C=CC2C3)CC1)NC1CC1 | 220781 | [O][=C][Branch2][Ring1][N][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][#C][N][C][C][C][Ring1][Ring1] | C18CCN5CC1.C17CC2C=CC1C2.O=C4CC8.C57=O.C16CC1.N46 |
Cc1noc(C)c1CCC(=O)Nc1n[nH]c(-c2ccccn2)n1 | 630013 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O] | Cc1noc(C)c15.c14n[nH]c6n1.c16ccccn1.C5CC3=O.N34 |
NC(=O)CCOc1ccc(Br)cc1F | 1664860 | [N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c13ccc(Br)cc1F.NC(=O)CC2.O23 |
CCc1ccc(-c2ccc(C(=O)NCCNS(C)(=O)=O)o2)cc1 | 1106565 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c18ccc9cc1.c19ccc7o1.S6(C)(=O)=O.C37=O.C4C5.CC8.N34.N56 |
CCn1cc(CNc2ccc(C)c(N3CCOC3=O)c2)cn1 | 1043384 | [C][C][N][C][=C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][=N][C][=N][Ring2][Ring1][Ring2] | c15ccc(C)c8c1.n16cc7cn1.N18CCOC1=O.CC6.C47.N45 |
Cc1nn2cccnc2c1C(=O)OCc1cccc2nccn12 | 1334683 | [C][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][Branch1] | Cc1nn2cccnc2c15.c16cccc2nccn12.C35=O.O34.C46 |
COc1ccc2c(=O)cc(C(=O)NC3CCCCC3)oc2c1 | 539491 | [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2c(=O)cc7oc2c1.C16CCCCC1.C47=O.CO5.N46 |
CCOC(=O)c1nc(-c2ccc3[nH]c(=O)[nH]c3c2)cs1 | 686588 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][P][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][S][Ring1][#C] | c17ccc2[nH]c(=O)[nH]c2c1.c16nc7cs1.C46=O.CC5.O45 |
O=C(OCCC#Cc1ccccc1)C1CCOCC1 | 1108453 | [O][=C][Branch1][=C][O][C][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1] | C3CC#Cc1ccccc1.C14CCOCC1.O=C24.O23 |
O=C1CCN(C(=O)Nc2cccc(F)c2)CCN1 | 825183 | [O][=C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][N][Ring1][P] | O=C1CCN3CCN1.c15cccc(F)c1.C34=O.N45 |
CCC(CC)NC(=O)CNC(=O)c1ccccc1Br | 182377 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c16ccccc1Br.CCC4CC.C2(=O)C5.C36=O.N24.N35 |
CCC(=O)c1ccccc1OCC(=O)Nc1cccc(C#N)c1 | 124786 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15cccc(C#N)c1.c16ccccc14.CCC6=O.C3C2=O.O34.N25 |
CCC(Oc1ccc(Cl)cc1)C(=O)NCc1cccnc1 | 137705 | [C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(Cl)cc1.CCC3C2=O.c16cccnc1.O34.N25.C56 |
O=C(CCc1nc2ccccc2s1)N1CCC(O)(C(F)(F)F)C1 | 998912 | [O][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | c14nc2ccccc2s1.N13CCC5(O)C1.O=C3CC4.C5(F)(F)F |
Cc1cccc(C(C)C)c1NC(=O)CN1CCOC(C)(C)C1 | 1807088 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | Cc1cccc5c14.N13CCOC(C)(C)C1.C2(=O)C3.C5(C)C.N24 |
Cc1ccc(NC(=O)NCCc2cccnc2)cc1S(C)(=O)=O | 1323186 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc6cc1S(C)(=O)=O.c17cccnc1.C34=O.C5C7.N36.N45 |
CC(=O)Nc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)cc1 | 72075 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c15nc8cs1.C8(C)(C)C.CC3=O.C47=O.N36.N45 |
CC(=O)N1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1 | 1160215 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][C][Ring2][Ring1][C] | N13CCN4CC1.c15cc6nn1C.C6(C)(C)C.CC3=O.C45=O |
CC(=O)Nc1nc(C(=O)N(C)Cc2ccoc2C)cs1 | 665488 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][S][Ring1][S] | c16nc7cs1.c18ccoc1C.CC3=O.C47=O.N45C.N36.C58 |
CCCC(=O)N1CCC(C(=O)Nc2ccccc2C(=O)OC)CC1 | 1159621 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring1] | N14CCC7CC1.c16ccccc18.CCCC4=O.C57=O.C38=O.N56.O3C |
COc1cccc(NC(=O)Nc2c(C)nn(C)c2C)c1 | 1784093 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c17c(C)nn(C)c1C.c15cccc6c1.C34=O.CO5.N36.N47 |
CN(Cc1ccccc1Cl)C(=O)C(N)c1ccccc1 | 1816010 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1Cl.c15ccccc1.C2(=O)C5N.CN23.C34 |
Cc1ccccc1C(=O)NC(C(=O)Nc1nncs1)C(C)C | 342837 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C] | Cc1ccccc16.C4(C3=O)C(C)C.c15nncs1.C26=O.N24.N35 |
N#Cc1ccc(O)c(NC(=O)CC2OCCc3ccccc32)c1 | 1878817 | [N][#C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | C4(=O)CC1OCCc2ccccc21.N#Cc1ccc(O)c5c1.N45 |
CCN(C(=O)COc1c(OC)cccc1C(N)=O)C1CCCCC1 | 825115 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O][C][C][C][C][C][C][Ring1][=Branch1] | c14c5cccc18.C17CCCCC1.C2(=O)C3.N267.C8(N)=O.CC6.O34.O5C |
COc1ccccc1OCC(=O)Nc1ccc(F)c(N)c1 | 353303 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2] | c16ccc(F)c(N)c1.c14ccccc15.C3C2=O.CO4.O35.N26 |
Cc1csc(Sc2ccc(NC(=O)Cn3cccn3)cc2)n1 | 802140 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][S][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][#C][=N][Ring2][Ring1][Branch1] | c18ccc5cc1.Cc1csc7n1.n16cccn1.C4(=O)C6.S78.N45 |
CC1CCCN(C(=O)CSc2ccncc2)C1 | 1634165 | [C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][S] | CC1CCCN3C1.c15ccncc1.C3(=O)C4.S45 |
CCN(Cc1ccccc1)C(=O)CNC(=O)N(C)Cc1ccco1 | 823767 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | c1%10ccccc1.c19ccco1.C2(=O)C7.N256.C34=O.N48C.CC5.C6%10.N37.C89 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.