SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCc1nc(CC(=O)Nc2cccn(C)c2=O)cs1 | 1061776 | [C][C][C][=N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][S][Ring1][P] | c14cccn(C)c1=O.c15nc6cs1.C6C3=O.CC5.N34 |
CN(C(=O)c1ccc2c(c1)OCO2)C1CCN(c2ccccc2)C1=O | 944243 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | c15ccc2c(c1)OCO2.C14CCN6C1=O.c16ccccc1.CN34.C35=O |
Cn1cc(CC2C(O)CCN2C(=O)c2cccs2)cn1 | 1493204 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring2][Ring1][Ring1] | C15C(O)CCN13.Cn1cc6cn1.c14cccs1.C34=O.C56 |
O=C1CCCN1c1nc(Cc2nc(-c3ccsc3)no2)cs1 | 1063355 | [O][=C][C][C][C][N][Ring1][Branch1][C][=N][C][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][=C][S][Ring1][S] | O=C1CCCN16.c16nc4cs1.c15nc7no1.c17ccsc1.C45 |
O=C(Nc1ccccc1NC(=O)c1cccs1)c1cnccn1 | 508280 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] | c14ccccc15.c16cnccn1.c17cccs1.O=C26.C37=O.N24.N35 |
CCc1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 | 32603 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c19ccc6cc1.c17ccc8cc1.C5C3=O.C4(C)=O.CC9.O56.N37.N48 |
Cc1n[nH]c(SCC(=O)Nc2nnc(CC(C)C)s2)n1 | 13347 | [C][C][=N][NH1][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | Cc1n[nH]c7n1.c15nnc6s1.C4C3=O.C6C(C)C.S47.N35 |
CCOCCOC(C)C(=O)Nc1ccc(Cl)cc1Cl | 1695820 | [C][C][O][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c17ccc(Cl)cc1Cl.C6(C)C2=O.C4C5.CC3.O34.O56.N27 |
Cc1cc(CNS(=O)(=O)c2cc(Cl)cnc2N)no1 | 1339282 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][N][=N][O][Ring2][Ring1][C] | S4(=O)(=O)c1cc(Cl)cnc1N.Cc1cc5no1.C35.N34 |
COc1ccc(CC(C)Nc2c(C)n[nH]c2C)cc1 | 481561 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][Branch1][C][C][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][=C][Ring1][P] | c13ccc6cc1.c15c(C)n[nH]c1C.C6C4C.CO3.N45 |
Cc1ccccc1C(=O)N1CCC(C(=O)OCc2ccccn2)CC1 | 1597859 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S] | Cc1ccccc17.N14CCC6CC1.c18ccccn1.C47=O.C36=O.O35.C58 |
CCCCN(CC)C(=O)c1cc(NC(C)=O)ccc1O | 663385 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][O] | c17cc6ccc1O.CCCC4.N245.C27=O.C3(C)=O.C5C.N36 |
O=C(Cn1cccnc1=O)Nc1ccc(Oc2ccccc2)cc1 | 419991 | [O][=C][Branch1][O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | n17cccnc1=O.c16ccc4cc1.c15ccccc1.O=C3C7.N36.O45 |
Cc1nc(C)n(CC(=O)N(C2CCCCC2)C2CCCCC2)n1 | 1191343 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][=Ring2][Ring1][=Branch1] | Cc1nc(C)n6n1.C14CCCCC1.C15CCCCC1.C6C3=O.N345 |
Cc1cccc(NC(=O)CN(C)Cc2cnc3ccsc3c2)n1 | 1436215 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring2][Ring1][=Branch1] | c18cnc2ccsc2c1.Cc1cccc7n1.C4(=O)C5.N56C.N47.C68 |
Cn1c(=O)sc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21 | 1084457 | [C][N][C][=Branch1][C][=O][S][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | Cn1c(=O)sc2cc(S5(=O)=O)ccc21.N15CCc2ccccc21 |
CC(CC(=O)NCCc1cccc(O)c1)C(C)(C)C | 903803 | [C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | CC(CC2=O)C(C)(C)C.c14cccc(O)c1.C3C4.N23 |
Cc1cccc(OCc2nc(C)c(C#N)s2)c1C | 1242472 | [C][C][=C][C][=C][C][Branch1][P][O][C][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][S][Ring1][Branch2][=C][Ring1][S][C] | Cc1cccc4c1C.c15nc(C)c(C#N)s1.O34.C35 |
Cc1ccc(OCC(=O)N(CCO)CCO)cc1C | 526039 | [C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O][C][=C][Ring1][P][C] | Cc1ccc4cc1C.C3C2=O.N256.C5CO.C6CO.O34 |
COCCC(NC(=O)C(C)OC)c1ccc(Cl)cc1 | 1329824 | [C][O][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C3CC56.C2(=O)C4C.CO3.N25.O4C |
Cc1ccc(OCCCN2CCOc3ccc(N)cc32)cc1 | 312555 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][N][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | N16CCOc2ccc(N)cc21.Cc1ccc5cc1.C4CC6.O45 |
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)N(C)C(C)CC#N | 1290439 | [C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N] | Cc1ccc7cc18.C6(C)CC#N.C39=O.C19CC1.C45=O.N56C.N37.N48 |
O=C(Nc1cc(F)c2nc(N3CCOCC3)ccc2c1)C1CCCC1 | 347109 | [O][=C][Branch2][Ring1][=N][N][C][=C][C][Branch1][C][F][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Ring1][N][=C][Ring1][P][C][C][C][C][C][Ring1][Branch1] | c16cc(F)c2nc5ccc2c1.N15CCOCC1.C17CCCC1.O=C47.N46 |
O=C(NC1CCCCCC1)c1ccc2ccnn2c1 | 1174039 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2] | c15ccc2ccnn2c1.C14CCCCCC1.O=C35.N34 |
CCc1sc(C(=O)Nc2cnccn2)cc1Br | 97009 | [C][C][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][=Ring1][=C][Br] | c16sc5cc1Br.c14cnccn1.C35=O.CC6.N34 |
CCN1CC(C(=O)NCc2cc(C)nn2C)CC1=O | 1455236 | [C][C][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][Ring1][S][=O] | N16CC5CC1=O.c17cc(C)nn1C.C35=O.CC6.N34.C47 |
COc1ccc2c(c1)NC(=O)C21Nc2ccccc2C(=O)N1C | 749490 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C] | c13ccc2c(c1)NC(=O)C21Nc2ccccc2C(=O)N1C.CO3 |
COCCNS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1 | 1486804 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N] | S6(=O)(=O)C1CCCN3C1.C17CCCC1.C4C5.C37=O.CO4.N56 |
O=C(NCCOc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12 | 349871 | [O][=C][Branch1][S][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c17cc(=O)[nH]c2ccccc12.c15ccc(Cl)cc1.O=C37.C6C4.N36.O45 |
COC(=O)c1ccc(CSc2nnnn2Cc2cccs2)cc1 | 194672 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.c19nnnn16.c17cccs1.C35=O.CO3.C48.S49.C67 |
CCNS(=O)(=O)c1cc(-c2ccc(=O)n(CC)n2)cs1 | 867043 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][S][C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][N][=Ring1][=Branch2][=C][S][Ring1][=C] | S4(=O)(=O)c1cc6cs1.c16ccc(=O)n5n1.CC3.N34.C5C |
COc1ccc(CNCCc2cnn(-c3ccccc3)c2)cc1O | 566187 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][Branch1][O] | c14ccc7cc1O.c18cnn9c1.c19ccccc1.C6C8.CO4.C57.N56 |
Cc1nn(C)c2nc(C(C)C)cc(C(=O)NCc3cccs3)c12 | 441653 | [C][C][=N][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1nn(C)c2nc7cc6c12.c18cccs1.C7(C)C.C46=O.N45.C58 |
O=C(NCCc1ccco1)c1nc(N2CCCC2)nc2c1CCCC2 | 220195 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][C][C][C][C][Ring1][=Branch1] | c16nc5nc2c1CCCC2.c17ccco1.N15CCCC1.O=C36.C4C7.N34 |
CC(=O)N(CCc1ccccc1)CC(=O)Nc1sccc1C#N | 1738647 | [C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N] | c16sccc1C#N.c17ccccc1.C5C3=O.CC2=O.N245.C4C7.N36 |
CC(C)CCCC(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1 | 1781303 | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | CC(C)CCCC5C.C17CCN4CC1.c16ccco1.C37=O.C46=O.N35 |
Cc1cc(C)n2cc(CN3CCN(C(=O)C4CCCO4)CC3)nc2n1 | 1850639 | [C][C][C][=C][Branch1][C][C][N][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n2cc8nc2n1.N16CCN5CC1.C17CCCO1.C57=O.C68 |
CCC(NC(=O)c1csc(NC(C)=O)n1)c1cc(F)ccc1F | 1146269 | [C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=N][Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c17cc(F)ccc1F.c16csc5n1.CCC47.C26=O.C3(C)=O.N24.N35 |
CCC(=O)N1CCN(Cc2c(CC)nn(C)c2CC)CC1 | 1920667 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][C][Branch1][Ring1][C][C][=N][N][Branch1][C][C][C][=Ring1][Branch2][C][C][C][C][Ring1][P] | c17c5nn(C)c16.N13CCN4CC1.CCC3=O.C47.C5C.C6C |
Cc1cccc2c1N(C(=O)CCn1cncn1)CCC2 | 441003 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][C][Ring1][#C] | Cc1cccc2c1N3CCC2.C3(=O)CC4.n14cncn1 |
Cc1ccccc1CC(C)NS(=O)(=O)c1cn[nH]c1 | 494402 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1] | S3(=O)(=O)c1cn[nH]c1.Cc1ccccc14.C4C2C.N23 |
Cc1ccccc1-c1cc(NC(=O)C(C)NC(=O)c2ccco2)[nH]n1 | 726951 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][NH1][N][=Ring2][Ring1][C] | Cc1ccccc18.c18cc6[nH]n1.C3(=O)C5C.c17ccco1.C47=O.N36.N45 |
CC(C)OC(=O)CCNC(=O)NC(C)c1ccc(Cl)cc1 | 1208275 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c18ccc(Cl)cc1.C2(=O)CC6.CC5C.C34=O.C78C.O25.N36.N47 |
COCC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 | 1831152 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C] | c16ccc(Cl)cc1Cl.N13CCN5CC1.C4C3=O.CO4.C56 |
CC(C)CC1COCCN1C(=O)CN(C)S(C)(=O)=O | 968762 | [C][C][Branch1][C][C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | C15COCCN12.CC(C)C5.C2(=O)C3.S4(C)(=O)=O.N34C |
Cc1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1C | 36519 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc5cc1C.c16ccc(C#N)cc1.C4C3=O.O45.N36 |
COc1ccc(S(=O)(=O)N(C)CC2CCCCO2)cc1 | 1556270 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c13ccc(S5(=O)=O)cc1.C16CCCCO1.N45C.CO3.C46 |
CC1CC(c2ccc(F)cc2)CN1C(=O)c1ccc(C#N)cn1 | 1120698 | [C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] | c14ccc(C#N)cn1.CC1CC5CN13.c15ccc(F)cc1.C34=O |
Cc1csc(NC(=O)CSc2nnc(-c3ccccc3)n2C)n1 | 26368 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=N][Ring2][Ring1][=Branch1] | c17nnc8n1C.Cc1csc6n1.c18ccccc1.C4(=O)C5.N46.S57 |
CC(CCC1CCCC1)NC(=O)c1ccc(S(N)(=O)=O)cc1 | 1713739 | [C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(N)(=O)=O)cc1.CC3CC5.C15CCCC1.C24=O.N23 |
COCCNC(=O)c1cc(-c2ccccc2Cl)on1 | 92637 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][N][=Ring1][N] | c17ccccc1Cl.c16cc7on1.C4C5.C36=O.CO4.N35 |
NC(=O)Cn1nc(-c2ccccc2C(F)(F)F)c2c1CCNC2 | 1257294 | [N][C][=Branch1][C][=O][C][N][N][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][C][C][N][C][Ring1][=Branch1] | n13nc5c2c1CCNC2.c15ccccc14.NC(=O)C3.C4(F)(F)F |
Cc1ccccc1N1CC2(CCN(C(=O)c3ccccc3)C2)CC1=O | 1516095 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][Ring1][P][=O] | N16CC2(CCN4C2)CC1=O.Cc1ccccc16.c15ccccc1.C45=O |
Cn1cnnc1-c1ccc(NC(=O)CCSc2ccccc2)cc1 | 1200941 | [C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17ccc5cc1.Cn1cnnc17.c16ccccc1.C3(=O)CC4.N35.S46 |
CCN(CC)c1ncc(C(=O)Nc2ccc(F)cc2)c(N)n1 | 1886135 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][N][=N][Ring1][P] | c16ncc8c(N)n1.c17ccc(F)cc1.N456.C38=O.CC4.C5C.N37 |
CN(C)C(=O)C1CCN(C(=O)Cc2c(Cl)cccc2Cl)CC1 | 586493 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][P] | c16c(Cl)cccc1Cl.C15CCN4CC1.C4(=O)C6.CN3C.C35=O |
O=C(CCN1CCOC(C2CCCO2)C1)Nc1ccccc1 | 1316291 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][C][O][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][C][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCOC(C2CCCO2)C1.c15ccccc1.O=C3CC4.N35 |
CC(=O)NC(C)C1NCCc2c(F)cc(F)cc21 | 1268995 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][N] | C4(C)C1NCCc2c(F)cc(F)cc21.CC3=O.N34 |
Nc1ccc(NC(=O)COc2ccc(F)cc2)c(Cl)c1 | 353949 | [N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | Nc1ccc6c(Cl)c1.c15ccc(F)cc1.C3(=O)C4.N36.O45 |
CCc1nnc2sc(-c3ccc(C)c(NC(C)=O)c3)nn12 | 92518 | [C][C][C][=N][N][=C][S][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O][=N][N][Ring2][Ring1][Ring1][Ring1][S] | c16nnc2sc7nn12.c17ccc(C)c5c1.C4(C)=O.CC6.N45 |
CCC(C)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 | 441363 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][S][Ring1][=C] | c16ccc2c(c1)OCO2.CCC(C)C4=O.c15nc6cs1.N45 |
O=C(Nc1ccccc1Cl)c1cc(C2CC2)[nH]n1 | 517666 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2] | c14ccccc1Cl.c15cc6[nH]n1.O=C35.C16CC1.N34 |
Cn1nc(CNC(=O)c2cccn(C)c2=O)cc1C1CC1 | 1499042 | [C][N][N][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][P][C][C][C][Ring1][Ring1] | c15cccn(C)c1=O.Cn1nc6cc17.C35=O.C17CC1.C46.N34 |
Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccnc1C(N)=O | 886135 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | Cc1nc7sc15.c14cccnc16.c17ccccc1.C35=O.C6(N)=O.N34 |
COc1cc(OC)c(C(O)C(=O)N(C)C)c(OC)c1 | 1117005 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=C][C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][P] | c13cc4c6c5c1.C6(O)C2=O.N2(C)C.CO3.O4C.O5C |
CCCOCC(=O)N1CCCC1C(=O)Nc1nccs1 | 680155 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | N12CCCC17.c16nccs1.C5C2=O.CCC4.C37=O.O45.N36 |
O=C(Oc1cccc(C(F)(F)F)c1)C1COc2ccccc2O1 | 900588 | [O][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14cccc6c1.C6(F)(F)F.O=C35.O34 |
CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(Br)c2)c1C | 75179 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][S][C] | c16c(C)[nH]c5c1C.c14cccc(Br)c1.CC6=O.C35=O.N34 |
CCc1cccc(-n2ccn(Cc3cccc(F)c3)c(=O)c2=O)c1 | 94163 | [C][C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][#C][=O][=C][Ring2][Ring1][=Branch1] | n17ccn4c(=O)c1=O.c15cccc7c1.c16cccc(F)c1.CC5.C46 |
N#CCc1ccc(C(=O)NCCN2CCOCC2)cc1 | 805740 | [N][#C][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc6cc1.N15CCOCC1.N#CC7.C36=O.C4C5.N34 |
Cc1cc(C)n2nc(C(=O)OC3CC4CC(C3C)C4(C)C)nc2n1 | 737878 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][Branch1][C][Ring1][=Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2nc7nc2n1.C16CC2CC(C1C)C2(C)C.C57=O.O56 |
CC(C)C(=O)NCCNS(=O)(=O)c1ccccc1C(F)(F)F | 385858 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | S5(=O)(=O)c1ccccc16.CC(C)C2=O.C6(F)(F)F.C3C4.N23.N45 |
CC1CCc2nc(NC(=O)CCc3nc(C(C)C)no3)sc2C1 | 518429 | [C][C][C][C][C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][S][C][=Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] | CC1CCc2nc5sc2C1.c16nc7no1.C4(=O)CC6.C7(C)C.N45 |
CC1CN(CC(=O)N2CCCCC2)c2ccc(F)cc2N1 | 1710564 | [C][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2] | CC1CN4c2ccc(F)cc2N1.N13CCCCC1.C4C3=O |
O=C(c1cccc(Cl)c1)N1CCn2c(-c3ccccc3)cnc2C1 | 1175194 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][O][C][Ring1][#C] | N14CCn2c6cnc2C1.c15cccc(Cl)c1.c16ccccc1.O=C45 |
COc1ccccc1NCC(=O)Nc1ccc(F)c(F)c1 | 163772 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.c13ccccc15.C4C2=O.CO3.N45.N26 |
C#CCN(Cc1ccc(F)cc1)S(=O)(=O)N(C)C | 690993 | [C][#C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | N23S(=O)(=O)N(C)C.c14ccc(F)cc1.C#CC2.C34 |
Cc1ccc(C)c(S(=O)(=O)CC(=O)N2CC(C)OC(C)C2)c1 | 1189189 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c(S(=O)(=O)CC3=O)c1.N13CC(C)OC(C)C1 |
COCCNc1nc2c(OC)ccc(C)c2s1 | 1252975 | [C][O][C][C][N][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][S][Ring1][N] | c16nc2c4ccc(C)c2s1.C3C5.CO3.N56.O4C |
CC(Sc1nc(N)cc(N)n1)C(=O)NC(C)c1ccccc1 | 621462 | [C][C][Branch1][S][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc(N)cc(N)n1.c15ccccc1.CC4C2=O.C35C.S46.N23 |
CCOC(=O)c1noc2nc(C)nc(NCc3ccc(Cl)cc3)c12 | 345494 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][=N][C][Branch1][C][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][Ring1][S] | c18noc2nc(C)nc7c12.c19ccc(Cl)cc1.C48=O.CC5.O45.N67.C69 |
COc1ccc(-c2ncc(C#N)c(N)n2)c(OC)c1 | 797910 | [C][O][C][=C][C][=C][Branch1][S][C][=N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring1][P] | c15ncc(C#N)c(N)n1.c13ccc5c4c1.CO3.O4C |
Cc1noc(C)c1Cn1cc(-c2c[nH]nc2-c2ccccc2)nn1 | 1239993 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][S][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][S] | Cc1noc(C)c14.n13cc5nn1.c15c[nH]nc16.c16ccccc1.C34 |
CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc(F)c1 | 131654 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cc(C#N)ccc16.c17cccc(F)c1.C4C2=O.CC3.O35.O46.N27 |
Cc1nccc(CNC(=O)c2ccc(C)c(C)c2)n1 | 658688 | [C][C][=N][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][C] | c15ccc(C)c(C)c1.Cc1nccc6n1.C35=O.C46.N34 |
Cc1cc(C(=O)CN(CC(F)(F)F)C2CC2)c(C)s1 | 576491 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1][=C][Branch1][C][C][S][Ring2][Ring1][C] | Cc1cc6c(C)s1.C4C(F)(F)F.C6(=O)C3.N345.C15CC1 |
Cc1nccn1-c1cc(NCCNC(=O)C2CCCCC2)ncn1 | 1699521 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring2][Ring1][C] | c18cc6ncn1.Cc1nccn18.C17CCCCC1.C4C5.C37=O.N46.N35 |
C=CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C | 21153 | [C][=C][C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c6nc2c1c(=O)[nH]c(=O)n2C.c15ccccc1.C=CC4.S36.C35 |
Cc1cc(NC(=O)CN(Cc2ccc(C)o2)c2ccc(F)cc2)no1 | 1859055 | [C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Branch2] | c17ccc(F)cc1.Cc1cc6no1.c18ccc(C)o1.C3(=O)C4.N457.N36.C58 |
N#CC(C(=O)Cn1ccccc1=O)c1nc(-c2ccccc2)cs1 | 559069 | [N][#C][C][Branch1][#C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] | N#CC4C(=O)C3.n13ccccc1=O.c14nc5cs1.c15ccccc1 |
CNS(=O)(=O)c1cc(C(=O)Nc2nc[nH]n2)cc(C)c1C | 363172 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][=C][C][Branch1][C][C][=C][Ring1][#C][C] | S4(=O)(=O)c1cc6cc(C)c1C.c15nc[nH]n1.C36=O.CN4.N35 |
Cc1n[nH]c(SCC(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)n1 | 1372401 | [C][C][=N][NH1][C][Branch2][Ring1][#C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][=N][Ring2][Ring1][#Branch1] | c16ccc2c(c1)nc8n2C.Cc1n[nH]c7n1.C5C4=O.C18CC1.S57.N46 |
CCS(=O)(=O)NCCNC(=O)c1oc2ccccc2c1C | 415893 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C] | c17oc2ccccc2c1C.CCS6(=O)=O.C4C5.C37=O.N46.N35 |
Cc1nc(-c2ccccc2)ccc1C(=O)N(C)CC(=O)N(C)C | 1046645 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1nc7ccc16.c17ccccc1.C5C4=O.C36=O.N35C.N4(C)C |
CC(C)CC1(CNS(=O)(=O)c2cnn(C)c2)CCCC1 | 1730581 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C][Ring1][S] | S4(=O)(=O)c1cnn(C)c1.C156CCCC1.CC(C)C5.C36.N34 |
O=C(c1ccoc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 | 530516 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][S] | c16ccc(F)c(F)c1.N13CCN4CC1.c15ccoc1.O=C35.C46=O |
Cc1ccc(-c2noc(CCNC(=O)c3cccs3)n2)cc1 | 550635 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.c18noc7n1.c16cccs1.C7C5.C46=O.N45 |
CC1CCCCC1NC(=O)CSc1nnc(CO)n1C1CC1 | 1334089 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Ring1][C][O][N][Ring1][#Branch1][C][C][C][Ring1][Ring1] | CC1CCCCC14.c17nnc5n16.C2(=O)C3.C16CC1.N24.S37.C5O |
O=C1CCCN1Cc1nc(Cc2ccccc2)n[nH]1 | 879157 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][N] | O=C1CCCN13.c14nc5n[nH]1.c16ccccc1.C34.C56 |
CCOC(=O)c1ccnc(Oc2ccc(C(C)=O)cc2)c1 | 1260707 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][=C][Ring1][S] | c17ccnc5c1.c16ccc8cc1.C37=O.C8(C)=O.CC4.O34.O56 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.