SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CNC(=O)c1cccc(OC(=O)c2sc(C)nc2C)c1 | 1646975 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring1][S] | c17cccc5c1.c16sc(C)nc1C.C47=O.C36=O.CN4.O35 |
C=CCCOC(C)C(=O)Nc1ccc(Cl)cc1C(N)=O | 931438 | [C][=C][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c15ccc(Cl)cc16.C4(C)C2=O.C=CCC3.C6(N)=O.O34.N25 |
CC(C)Cn1cc(C(=O)N2CCOCC2CC(=O)c2ccco2)cn1 | 1557894 | [C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1] | N13CCOCC17.n16cc5cn1.c14ccco1.CC(C)C6.C7C4=O.C35=O |
CC(O)c1ccc2c(c1)CN(C(=O)c1ccccc1)C2 | 800829 | [C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | c15ccc2c(c1)CN3C2.c14ccccc1.CC5O.C34=O |
COc1ccccc1-n1cnnc1CCc1ccccc1 | 914550 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12ccccc15.n15cnnc13.c14ccccc1.C3C4.CO2 |
Cc1c(C(=O)NCc2ccc3c(c2)OCO3)nc2cc(Cl)ccn12 | 1169745 | [C][C][=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][N][=C][C][=C][Branch1][C][Cl][C][=C][N][Ring2][Ring1][#Branch1][Ring1][#Branch1] | Cc1c6nc2cc(Cl)ccn12.c17ccc2c(c1)OCO2.C46=O.N45.C57 |
C#CCOC(=O)c1ccc(Cl)cc1N1CCCC1=O | 1049026 | [C][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][=O] | c14ccc(Cl)cc15.N15CCCC1=O.C#CC3.C24=O.O23 |
CC1(C)CC(=O)c2cc(C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2C1 | 252697 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][=Ring1][P][C][Ring2][Ring1][#Branch1] | CC1(C)CC(=O)c2cc6c(=O)[nH]c2C1.c15cccc(Cl)c1.C46=O.N45 |
CCOC(C)C(=O)Nc1ccc(Cl)cc1OCC(F)(F)F | 969072 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F] | c17ccc(Cl)cc16.C4(C)C2=O.C5C(F)(F)F.CC3.O34.N27.O56 |
CN(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl | 1796860 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Cl] | c15cc(S4(=O)=O)ccc1Cl.N14CCCC1.CN3C.C35=O |
Cc1ccc(CNC(=O)N2CCC(C(N)=O)CC2)cc1 | 651232 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.N14CCC6CC1.C34=O.C6(N)=O.C57.N35 |
Cc1ncc(C(C)NCc2ccc(-n3ccnc3C)c(F)c2)s1 | 1385719 | [C][C][=N][C][=C][Branch2][Ring1][N][C][Branch1][C][C][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][Branch1][C][F][=C][Ring1][=N][S][Ring2][Ring1][=Branch1] | c17ccc8c(F)c1.Cc1ncc6s1.n18ccnc1C.C46C.N45.C57 |
CCOC(=O)c1nnc2ccccc2c1N1CCOC(C)(C)C1 | 1170287 | [C][C][O][C][=Branch1][C][=O][C][=N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | c16nnc2ccccc2c15.N15CCOC(C)(C)C1.C36=O.CC4.O34 |
Cc1cccc(CCCOC(=O)c2ccc(F)c(F)c2)n1 | 1189881 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring2] | c15ccc(F)c(F)c1.Cc1cccc6n1.C6CC4.C35=O.O34 |
CCc1noc(CC)c1CNS(=O)(=O)c1ccc(C(N)=O)cc1 | 1315255 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | S3(=O)(=O)c1ccc4cc1.c15noc6c17.C4(N)=O.CC5.C6C.C27.N23 |
COc1ccc(CCN(C)c2ncnc3sccc23)cc1OC | 70791 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][Branch1][C][C][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c17ncnc2sccc12.c14ccc8cc15.C8C6.N67C.CO4.O5C |
Cc1nc2ccccc2n1CCNc1ncccn1 | 1345927 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | Cc1nc2ccccc2n15.c14ncccn1.C5C3.N34 |
Cc1cccc(C(=O)OC(C)C(=O)NC2CCCC2)c1O | 78871 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1][O] | Cc1cccc7c1O.C5(C)C4=O.C16CCCC1.C37=O.O35.N46 |
COc1ccc(S(=O)(=O)NCc2ncoc2C)cc1C | 1387483 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][=C][O][C][=Ring1][Branch1][C][C][=C][Ring1][P][C] | c13ccc(S5(=O)=O)cc1C.c16ncoc1C.CO3.N45.C46 |
COc1ccc2c(=O)cc(-c3cccc(N)c3)oc2c1OC | 470294 | [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][O][C][Ring1][=C][=C][Ring2][Ring1][C][O][C] | c14ccc2c(=O)cc6oc2c15.c16cccc(N)c1.CO4.O5C |
CC1CCC(NC(=O)C(C)N2CCN(C(=O)CO)CC2)CC1 | 1328799 | [C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] | CC1CCC6CC1.N15CCN4CC1.C3(=O)C5C.C4(=O)CO.N36 |
COCCc1ncc(C(=O)Nc2ccc(F)cc2F)c(N)n1 | 1886087 | [C][O][C][C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][N][=N][Ring2][Ring1][C] | c17ncc6c(N)n1.c15ccc(F)cc1F.C4C7.C36=O.CO4.N35 |
COc1ccccc1OCCCC(=O)Nc1ccccc1N | 351856 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c14ccccc15.c16ccccc1N.C3CCC2=O.CO4.O35.N26 |
Cc1ccc(CN(C)S(=O)(=O)c2ccc(C)s2)s1 | 1708604 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][S][Ring1][P] | S4(=O)(=O)c1ccc(C)s1.Cc1ccc5s1.N34C.C35 |
NC(=O)CN1CCOc2ccc(C(F)(F)F)cc21 | 1353194 | [N][C][=Branch1][C][=O][C][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring1][=C] | N13CCOc2ccc4cc21.NC(=O)C3.C4(F)(F)F |
COc1cccc(OCC2CCCN(C(=O)c3ccoc3C)C2)c1 | 1888174 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c16cccc7c1.C19CCCN4C1.c18ccoc1C.C48=O.CO6.O57.C59 |
O=C(Cn1c(=O)sc2ccccc21)OC1CCCC1 | 1765 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][C][C][C][C][Ring1][Branch1] | n15c(=O)sc2ccccc21.C14CCCC1.O=C3C5.O34 |
Cc1cccc(NC(=O)NC2CCCN(CC(F)(F)F)C2=O)n1 | 1550539 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=O][=N][Ring2][Ring1][=Branch1] | C16CCCN7C1=O.Cc1cccc5n1.C7C(F)(F)F.C34=O.N35.N46 |
COc1ccc(CNC(=O)c2cnn[nH]2)cc1OC | 659977 | [C][O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][#C][O][C] | c14ccc8cc15.c17cnn[nH]1.C37=O.CO4.C68.N36.O5C |
CCCn1c(C)nnc1SCC(=O)N1CCCCC1C | 1340181 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | n14c5nnc1C.N12CCCCC1C.C3C2=O.CCC4.S35 |
COc1ccc(NC(=O)NCCCn2ncccc2=O)cc1OC | 364391 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc8cc16.n19ncccc1=O.C7CC9.C34=O.CO5.N38.N47.O6C |
O=C(c1scnc1C1CC1)N(CC1CCOC1)C1CC1 | 1360776 | [O][=C][Branch1][=N][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1] | c15scnc17.C16CCOC1.O=C25.C17CC1.N234.C14CC1.C36 |
CCOc1ncccc1CNC(=O)Nc1ccccc1C | 532974 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c15ncccc18.c17ccccc1C.C23=O.CC4.O45.C68.N26.N37 |
Cn1nc(C2CCC2)cc1NC(=O)Cc1cccc(F)c1 | 1272829 | [C][N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cn1nc6cc14.c15cccc(F)c1.C16CCC1.C3(=O)C5.N34 |
CCOC(=O)C(NC)c1ncc(-c2ccncc2)s1 | 1111056 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O] | c16ncc7s1.c17ccncc1.C3(=O)C56.CC4.O34.N5C |
Cc1ccccc1CCNC(=O)c1cc(S(C)(=O)=O)ccc1C | 299561 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C] | c14cc(S(C)(=O)=O)ccc1C.Cc1ccccc15.C5C3.C24=O.N23 |
N#CC(NC(=O)COc1ccccc1)c1ccccc1 | 591557 | [N][#C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c16ccccc1.N#CC56.C2(=O)C3.N25.O34 |
FC(F)CN1CCN(Cc2c[nH]nc2-c2cccs2)CC1 | 1433184 | [F][C][Branch1][C][F][C][N][C][C][N][Branch1][S][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][P] | N13CCN4CC1.c15c[nH]nc16.c16cccs1.FC(F)C3.C45 |
O=C(NCc1cc(Cl)ccn1)Nc1ccccc1F | 1354929 | [O][=C][Branch1][=C][N][C][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16cc(Cl)ccn1.c15ccccc1F.O=C23.N24.C46.N35 |
CCN(CCC#N)C(=O)CNc1ccc2c(c1)C(=O)CCC2 | 1905518 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2] | c17ccc2c(c1)C(=O)CCC2.C5CC#N.C3(=O)C6.N345.CC4.N67 |
CC(C)N1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc21 | 1588885 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CC(C)N1C(=O)C(O)(CC3=O)c2ccccc21.c13ccncc1 |
COCC(C)NC(=O)CSc1nc(C)cc(C)n1 | 1611926 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c16nc(C)cc(C)n1.C3C4C.C2(=O)C5.CO3.N24.S56 |
COc1ccc(Cc2nc(-c3cccs3)cs2)cc1N | 793912 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring1][#Branch2][C][=C][Ring1][P][N] | c14ccc6cc1N.c15nc7cs1.c17cccs1.CO4.C56 |
COc1cccc(N2CCN(C(=O)c3c(C)nn(C)c3C)CC2)c1 | 373152 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][C][Ring1][S][=C][Ring2][Ring1][=Branch1] | c17c(C)nn(C)c1C.c15cccc6c1.N16CCN4CC1.C47=O.CO5 |
O=C(CC1CCCC1)NCc1ccnc(OC2CCCC2)c1 | 1702359 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][=C][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N] | c18ccnc4c1.C17CCCC1.C15CCCC1.O=C3C7.N36.C68.O45 |
O=C(Nc1c(F)cccc1F)NC(CCCO)c1ccccc1 | 1163769 | [O][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][Branch1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c(F)cccc1F.C46CCCO.c16ccccc1.O=C23.N25.N34 |
O=C(NCCn1ccnn1)Nc1c(F)cc(F)cc1-c1ccccc1 | 1543159 | [O][=C][Branch1][O][N][C][C][N][C][=C][N][=N][Ring1][Branch1][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c7cc(F)cc1F.c17ccccc1.n16ccnn1.O=C23.C4C6.N24.N35 |
CCOc1cccc(-c2ncc(C(=O)NC)c(N)n2)c1 | 1132223 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=N][Ring1][O][=C][Ring1][P] | c17ncc6c(N)n1.c15cccc7c1.C36=O.CC4.O45.N3C |
CC1CCc2sc(C(=O)OCC(=O)NCc3ccco3)cc2C1 | 79875 | [C][C][C][C][C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] | CC1CCc2sc8cc2C1.c19ccco1.C6C5=O.C48=O.O46.N57.C79 |
CC1CN(CC(=O)NCCc2ccc(OC(F)F)cc2)CCO1 | 227451 | [C][C][C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][O][Ring2][Ring1][=Branch1] | CC1CN5CCO1.c17ccc4cc1.C5C3=O.O4C(F)F.C6C7.N36 |
CC(C#N)CN(C)C(=O)C1(c2ccc(Br)cc2)CC1 | 689723 | [C][C][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c16ccc(Br)cc1.CC(C#N)C4.C156CC1.N34C.C35=O |
NC(=O)C1CCN(c2ncc(N)cc2Br)CC1 | 472623 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Br][C][C][Ring1][=C] | c13ncc(N)cc1Br.C14CCN3CC1.NC4=O |
Cc1n[nH]cc1CNc1cnc2c(c1)c(C)nn2C | 486419 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | c14cnc2c(c1)c(C)nn2C.Cc1n[nH]cc15.C35.N34 |
CCC(C)C(N)C(=O)OCc1ccccc1Cl | 655117 | [C][C][C][Branch1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | CCC(C)C(N)C2=O.c14ccccc1Cl.O23.C34 |
CC(NC(=O)c1ccc(=O)n(C)c1)C(=O)NCc1ccccc1 | 1569553 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(=O)n(C)c1.c17ccccc1.CC4C3=O.C26=O.N24.N35.C57 |
O=C(NC1CCC2(CC1)OCCO2)c1cccnc1OCC(F)F | 1347502 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F] | C16CCC2(CC1)OCCO2.c17cccnc15.C4C(F)F.O=C37.N36.O45 |
O=C(NCCc1ccccc1)NCc1cn2cc(Cl)ccc2n1 | 567565 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c17cn2cc(Cl)ccc2n1.c18ccccc1.O=C34.C5C8.N35.N46.C67 |
Cc1cccc2c(=O)n(CC(=O)N3CCC(C)CC3C)cnc12 | 1176077 | [C][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=N][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | Cc1cccc2c(=O)n5cnc12.N14CCC(C)CC1C.C5C4=O |
O=S(=O)(Cc1nnnn1-c1ccccc1)c1ccc(F)cc1 | 140931 | [O][=S][=Branch1][C][=O][Branch1][P][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S(=O)(C2)c1ccc(F)cc1.c12nnnn13.c13ccccc1 |
Cc1ccc(OC(C)C(=O)N2CCOCC2)cc1C | 166042 | [C][C][=C][C][=C][Branch2][Ring1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P][C] | Cc1ccc5cc1C.N13CCOCC1.C4(C)C3=O.O45 |
CCOc1ccccc1NC(=O)c1nccnc1N | 1049576 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] | c14ccccc15.c16nccnc1N.C26=O.CC3.O34.N25 |
COc1cc(C)ccc1OCC(=O)NCc1cnc(C)s1 | 1571534 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c14cc(C)ccc15.c17cnc(C)s1.C3C2=O.CO4.O35.N26.C67 |
Cc1cc(C)cc(OCCC(=O)Nc2ccnn2C(C)C)c1 | 1055724 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc5cc(C)c1.c16ccnn17.C4CC3=O.C7(C)C.O45.N36 |
O=C(c1cccc(Oc2ccccn2)c1)N(CCO)CCO | 1526073 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][N][Branch1][Ring2][C][C][O][C][C][O] | c18cccc5c1.c14ccccn1.O=C38.N367.C6CO.C7CO.O45 |
Cc1c(C)c(C)c(S(=O)(=O)N2CCC(O)CC2)c(C)c1C | 458615 | [C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C] | Cc1c(C)c(C)c(S3(=O)=O)c(C)c1C.N13CCC(O)CC1 |
NC(=O)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1 | 192356 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P] | S3(=O)(=O)c1cccc(F)c1.c15cccc4c1.NC5=O.N34 |
CCc1nc(CC(=O)NCc2cnc(C)s2)cs1 | 1935603 | [C][C][C][=N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][S][Ring1][S] | c15nc6cs1.c17cnc(C)s1.C6C3=O.CC5.N34.C47 |
CC(=O)c1ccc(C#CCNC(=O)c2ccc3[nH]cnc3c2)cc1 | 1753791 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc(C#CC5)cc1.c17ccc2[nH]cnc2c1.CC6=O.C47=O.N45 |
CCN(CCO)C(=O)C1(c2ccc(F)cc2)CC1 | 495857 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c17ccc(F)cc1.C167CC1.N345.C5CO.C36=O.CC4 |
COc1c(C)cnc(CN(C)C(=O)c2ccc3ccccc3n2)c1C | 1673619 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1][C] | c17ccc2ccccc2n1.c15c(C)cnc8c1C.N46C.C47=O.CO5.C68 |
Cn1ccc2c(C(=O)OCc3nncn3C3CC3)cccc21 | 1332568 | [C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1ccc2c6cccc21.c17nncn18.C46=O.C18CC1.O45.C57 |
CCN(C)C(=O)c1cc(C)nc2c1cnn2C(C)C | 1552756 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C] | c15cc(C)nc2c1cnn26.N34C.C35=O.C6(C)C.CC4 |
Cc1ccc(-c2n[nH]cc2CNCCc2cccc(F)c2)o1 | 578764 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch1] | c16cccc(F)c1.Cc1ccc7o1.c17n[nH]cc15.C4C6.C35.N34 |
CC(=O)NCCCNC(=O)c1cc(-c2cccc(Cl)c2)on1 | 933127 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][N][=Ring1][N] | c18cccc(Cl)c1.c17cc8on1.C5CC6.CC3=O.C47=O.N35.N46 |
Cc1cc(NC(=O)c2occc2C)ccc1S(N)(=O)=O | 1157475 | [C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][Ring1][#C][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1cc4ccc1S(N)(=O)=O.c15occc1C.C35=O.N34 |
COCC(C)NC(=O)Nc1cccc(-c2nnc3n2CCC3)c1 | 1109078 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c19nnc2n1CCC2.c18cccc9c1.C6C7C.C45=O.CO6.N47.N58 |
Cc1cccc(C(=O)Nc2cc(Br)c(=O)n(C)c2)c1O | 1306977 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=Branch2][=C][Ring2][Ring1][C][O] | c14cc(Br)c(=O)n(C)c1.Cc1cccc5c1O.C35=O.N34 |
COc1ncccc1CNC(=O)CCn1cccn1 | 570615 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=N][Ring1][Branch1] | c13ncccc16.C2(=O)CC5.n15cccn1.CO3.C46.N24 |
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)NC(C)C | 631530 | [C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1ccc(S6(=O)=O)cc17.N16CCCCC1.C34=O.C5(C)C.N37.N45 |
CCCCCNC(=O)Cc1cc(-c2ccc3c(c2)OCCO3)on1 | 505481 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][N][=Ring1][#C] | c17ccc2c(c1)OCCO2.c16cc7on1.CCCCC5.C4(=O)C6.N45 |
O=C(NCCC1CC2CCC1C2)c1cnc2ccccn2c1=O | 999536 | [O][=C][Branch1][#C][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O] | c15cnc2ccccn2c1=O.C16CC2CCC1C2.O=C35.C4C6.N34 |
Cc1nnc(SCC(=O)c2cc(Cl)ccc2Cl)n1C | 959313 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][Ring1][P][C] | c14cc(Cl)ccc1Cl.Cc1nnc5n1C.C3C4=O.S35 |
N#Cc1ccc(N2CCCN(C(=O)CC3CCCO3)CC2)cc1 | 623658 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc5cc1.N15CCCN4CC1.C16CCCO1.C4(=O)C6 |
CC(NC(=O)CCc1cc2ccccc2o1)c1ccncc1 | 359549 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cc2ccccc2o1.c16ccncc1.C3(=O)CC5.CC46.N34 |
O=C1NC(c2ccccc2OCC2CCCO2)Nc2ccccc21 | 898407 | [O][=C][N][C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][O][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | O=C1NC6Nc2ccccc21.c16ccccc14.C15CCCO1.O34.C35 |
Cc1ccc(OC2CCN(S(=O)(=O)c3cccnc3)CC2)cn1 | 1398097 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=N][Ring2][Ring1][=Branch1] | S6(=O)(=O)c1cccnc1.Cc1ccc5cn1.C14CCN6CC1.O45 |
Cc1noc(NC(=O)CCN2C(=O)COc3ccccc32)n1 | 1824233 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][Ring2][Ring1][Branch1] | C4(=O)CCN1C(=O)COc2ccccc21.Cc1noc5n1.N45 |
CCOc1ccccc1C(=O)OCC(=O)Nc1c(C)cccc1C | 164480 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c17c(C)cccc1C.c16ccccc18.C5C3=O.C28=O.CC4.O46.O25.N37 |
CC1CC(C)CN(C(=O)C2CC(=O)N(C(C)(C)C)C2)C1 | 169718 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | CC1CC(C)CN3C1.C14CC(=O)N5C1.C5(C)(C)C.C34=O |
CCS(=O)(=O)NCCCc1nc2ccccc2s1 | 864005 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.CCS4(=O)=O.C3CC5.N34 |
CCc1nc(C)c(C(C)OC(=O)c2cccs2)s1 | 1174413 | [C][C][C][=N][C][Branch1][C][C][=C][Branch1][P][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][S] | c16nc(C)c7s1.c15cccs1.C47C.C35=O.CC6.O34 |
CCCNC(=O)Cn1nnc(CO)c1C1CCC1 | 842193 | [C][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring2] | n14nnc5c16.C2(=O)C4.C16CCC1.CCC3.N23.C5O |
CC(C)N(C(=O)c1cc(F)ccc1F)C1CCOCC1 | 1185015 | [C][C][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][C][O][C][C][Ring1][=Branch1] | c15cc(F)ccc1F.C14CCOCC1.CC3C.N234.C25=O |
COc1cc2c(cc1NC(=O)CCn1cnnn1)oc1ccccc12 | 96129 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][N][=N][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | c14cc2c(cc15)oc1ccccc12.C3(=O)CC6.n16cnnn1.CO4.N35 |
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1CCN(C(=O)C2CC2)CC1 | 268191 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | c15ccc2[nH]c(=O)[nH]c2c1.C16CCN4CC1.O=C36.C47=O.C17CC1.N35 |
COCc1cc(C(=O)N(C)CCOc2ccccc2)ccc1F | 1177289 | [C][O][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][F] | c19cc8ccc1F.c16ccccc1.C38=O.N37C.C7C5.CO4.C49.O56 |
COC(=O)c1sccc1NC(=O)C1CC(=O)N(C(C)C)C1 | 460495 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] | C16CC(=O)N7C1.c15sccc14.C25=O.C36=O.C7(C)C.CO2.N34 |
CCOC(=O)COc1cccc(NC(=O)C(C)C)c1 | 1634457 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][N] | c16cccc7c1.C3(=O)C(C)C.C2(=O)C5.CC4.O24.O56.N37 |
CC(c1nc(CCc2ccccc2)n[nH]1)n1cncn1 | 888653 | [C][C][Branch2][Ring1][Ring2][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][=N][N][C][=N][C][=N][Ring1][Branch1] | c14nc5n[nH]1.c16ccccc1.n13cncn1.CC34.C5C6 |
O=C(CSc1nnnn1C1CCCC1)Nc1cn[nH]c1 | 1057477 | [O][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][C][=N][NH1][C][=Ring1][Branch1] | c16nnnn15.C15CCCC1.c14cn[nH]c1.O=C2C3.S36.N24 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.