SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccsc1C(=O)N1CCC(c2n[nH]c3ncccc23)CC1 | 224813 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=N][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] | c16n[nH]c2ncccc12.N14CCC6CC1.Cc1ccsc15.C45=O |
CCOc1cccc(CN2CCOCC2)c1OCCO | 1711122 | [C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][O][C][C][O] | c15cccc8c16.N17CCOCC1.C4CO.CC3.O35.C78.O46 |
Cc1c(C(N)=O)sc2ncn(CC(=O)NCc3ccco3)c(=O)c12 | 10266 | [C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][N][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch1][=Ring1][P] | Cc1c6sc2ncn7c(=O)c12.c18ccco1.C7C4=O.C6(N)=O.N45.C58 |
Cc1ccc(C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1 | 403984 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.N14CCC6CC1.c18ccc(F)cc1.C47=O.C58=O.N56 |
CNS(=O)(=O)c1cccc(C(=O)N2CCOCC2C2CC2)c1 | 1370026 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][P] | S4(=O)(=O)c1cccc5c1.N13CCOCC16.C35=O.C16CC1.CN4 |
Nc1cccc(CN2C(=O)CCc3ccccc32)c1 | 1794871 | [N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][C] | C4N1C(=O)CCc2ccccc21.Nc1cccc4c1 |
O=C(Nc1nnc2ccccn12)c1ccc(Br)c(F)c1 | 684924 | [O][=C][Branch1][#C][N][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2] | c14nnc2ccccn12.c15ccc(Br)c(F)c1.O=C35.N34 |
O=C(NC1CCCCCC1)c1ccc(=O)n(Cc2ccccc2)n1 | 77065 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C] | c15ccc(=O)n6n1.C14CCCCCC1.c17ccccc1.O=C35.N34.C67 |
Cc1cc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)no1 | 9308 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][C][=Ring1][=N][C][=N][O][Ring2][Ring1][=Branch1] | c17c(F)cccc1Cl.c16c7noc1C.Cc1cc5no1.C46=O.N45 |
Cc1cc(OCC(=O)Nc2nccs2)nc(N2CCCC2)n1 | 1701810 | [C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc5nc7n1.c16nccs1.N17CCCC1.C4C3=O.O45.N36 |
O=C(CC1CCCC1)NCc1nnnn1-c1ccc(F)cc1 | 196074 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c14nnnn16.C15CCCC1.O=C2C5.N23.C34 |
CCOCCCNC(=O)c1cc(C)nc(SC)n1 | 541132 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][=Branch2] | c16cc(C)nc7n1.C4CC5.C26=O.CC3.O34.N25.S7C |
COc1cccc2sc(NC(=O)c3c(C)noc3C)nc12 | 1789762 | [C][O][C][=C][C][=C][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][C][Ring2][Ring1][Ring1][=Ring1][#C] | c15cccc2sc6nc12.c17c(C)noc1C.C47=O.CO5.N46 |
COc1ccccc1CNC(=O)C(CC(C)C)NC(N)=O | 71965 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][N][=O] | C2(=O)C6CC(C)C.c14ccccc17.C3(N)=O.CO4.C57.N25.N36 |
CCOc1ccc(Br)cc1S(=O)(=O)NCCOC | 51963 | [C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C] | c14ccc(Br)cc1S6(=O)=O.C5C3.CC2.O24.N56.O3C |
C=CCNc1ncnc(N2CCCCC2CC)c1N | 1644212 | [C][=C][C][N][C][=N][C][=N][C][Branch1][O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][=C][N] | c14ncnc5c1N.N15CCCCC16.C=CC3.N34.C6C |
CC(=O)NC(C)(C)c1noc(-c2cc(Cl)c[nH]2)n1 | 1039713 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][=N][Ring1][O] | c15noc6n1.c16cc(Cl)c[nH]1.C45(C)C.CC3=O.N34 |
CC(C)CNC(=O)c1ccccc1N1CCC(NC(=O)C2CC2)CC1 | 1638999 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N] | c19ccccc16.N16CCC7CC1.CC(C)C5.C39=O.C48=O.C18CC1.N35.N47 |
CC(Cc1cnccn1)NC(=O)c1ccc(CCC(C)(C)O)cc1 | 1035864 | [C][C][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][N] | c14ccc6cc1.c15cnccn1.C6CC(C)(C)O.CC3C5.C24=O.N23 |
COc1ccc(C)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1 | 1596788 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2] | c13ccc(C)cc15.c16nc(N)cc(=O)[nH]1.C2(=O)C4.CO3.N25.S46 |
CCOc1cccc(NC(=O)CSc2cc(C)ncn2)c1 | 1121211 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][C] | c15cccc7c1.c18cc(C)ncn1.C3(=O)C6.CC4.O45.N37.S68 |
CCOC(=O)c1nc(C(C)=O)oc1C(F)(F)F | 1096566 | [C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][=O][O][C][=Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] | c14nc5oc16.C6(F)(F)F.C24=O.C5(C)=O.CC3.O23 |
Cc1ccc(C(=O)N2CC3COCC3(CNS(C)(=O)=O)C2)s1 | 1500670 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][Branch1][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=C][S][Ring2][Ring1][Branch1] | N14CC2COCC28C1.Cc1ccc7s1.S6(C)(=O)=O.C47=O.C58.N56 |
Cc1ccc2nnc(C#N)c(NCc3nc4ccccc4[nH]3)c2c1 | 558842 | [C][C][=C][C][=C][N][=N][C][Branch1][Ring1][C][#N][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2nnc(C#N)c6c2c1.c17nc2ccccc2[nH]1.N56.C57 |
CNS(=O)(=O)c1cc(C(=O)NCc2ccc(C)cc2)n(C)c1 | 1782015 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Ring1][P] | S5(=O)(=O)c1cc6n(C)c1.c17ccc(C)cc1.C36=O.CN5.N34.C47 |
CCOc1ccc(NC(=O)CCN2CCn3c(nn(C)c3=O)C2)cc1 | 1395838 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | N17CCn2c(nn(C)c2=O)C1.c16ccc8cc1.C4(=O)CC7.CC5.O56.N48 |
CCNS(=O)(=O)C1CCN(c2cccc(F)c2C(C)=O)C1 | 1435111 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][C][=O][C][Ring1][#C] | S4(=O)(=O)C1CCN5C1.c15cccc(F)c16.C6(C)=O.CC3.N34 |
Cc1nn(C)c(C)c1CC(=O)NC(C)c1cccc(F)c1 | 1787915 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1nn(C)c(C)c14.c15cccc(F)c1.C4C2=O.C35C.N23 |
O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccoc1 | 298503 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][C][=C][O][C][=Ring1][Branch1] | c13ccc(Br)c5c1.c14ccoc1.C5(F)(F)F.O=C24.N23 |
CC(=O)N(CCc1ccccc1)Cc1nc(Cc2noc(C)n2)no1 | 1379573 | [C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][=N][O][Ring1][N] | c19ccccc1.c16nc7no1.c18noc(C)n1.CC3=O.N345.C4C9.C56.C78 |
Cc1[nH]c(=O)c(C(=O)N2CCc3ccccc3C2)c(C)c1N | 1709210 | [C][C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Branch1][C][C][C][=Ring2][Ring1][Ring2][N] | Cc1[nH]c(=O)c5c(C)c1N.N14CCc2ccccc2C1.C45=O |
COc1ccccc1C(=O)NCC#CCOc1cccnc1 | 1399869 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccccc17.c15cccnc1.C6C#CC3.C27=O.CO4.N26.O35 |
O=C(NCc1ccc(OCC2CC2)nc1)NCc1cccs1 | 892529 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][N][=C][Ring1][O][N][C][C][=C][C][=C][S][Ring1][Branch1] | c1%11ccc6nc1.c19cccs1.O=C34.C1%10CC1.N37.C7%11.O56.C5%10.N48.C89 |
CC(=O)c1sc(CCOc2ccccc2C)nc1C | 1242547 | [C][C][=Branch1][C][=O][C][S][C][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring1][#C][C] | c15sc6nc1C.c14ccccc1C.CC5=O.C6C3.O34 |
Cc1nnc(NCc2ccccc2Cn2cccn2)c(C#N)c1C | 405818 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][=Branch1][C] | Cc1nnc4c(C#N)c1C.c16ccccc17.n15cccn1.N34.C36.C57 |
CCC(C)C(C)NC(=O)NCCNC(=O)c1ccc(Cl)cc1 | 1581021 | [C][C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c18ccc(Cl)cc1.CCC(C)C5C.C23=O.C6C7.C48=O.N25.N36.N47 |
Fc1cc(F)c(CN2CCOC(c3cccs3)C2)cc1F | 1433493 | [F][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Ring1][C][N][C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring1][F] | Fc1cc(F)c5cc1F.N14CCOC6C1.c16cccs1.C45 |
COc1ccc(OC(C)C)c(NC(=O)N2CCOCC2C2CC2)c1 | 1735817 | [C][O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch1] | c16ccc7c8c1.N14CCOCC19.C5(C)C.C34=O.C19CC1.CO6.O57.N38 |
Cc1n[nH]c(C2CN(Cc3ccn(C(C)C)n3)CCO2)n1 | 1105575 | [C][C][=N][NH1][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][S][C][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2][C][C][O][Ring1][#C][=N][Ring2][Ring1][Ring2] | C17CN4CCO1.Cc1n[nH]c7n1.c16ccn5n1.C5(C)C.C46 |
Cc1ccc(C(=O)NCC(=O)OCc2ccccc2)cc1C | 283808 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc7cc1C.c18ccccc1.C6C3=O.C47=O.N46.O35.C58 |
CN(c1ccc(C(=O)N2CCOCC2)cc1)S(C)(=O)=O | 31355 | [C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc6cc1.N13CCOCC1.S4(C)(=O)=O.CN45.C36=O |
CCOC(=O)CCCNC(=O)Nc1ccccc1Cl | 960046 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.C2(=O)CCC6.C34=O.CC5.O25.N36.N47 |
Cc1cccc(C(=O)Oc2ccc3cc(C(N)=O)c(=O)oc3c2)c1 | 546926 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c15ccc2cc7c(=O)oc2c1.Cc1cccc6c1.C46=O.C7(N)=O.O45 |
CN(CCOc1cccc(C#N)c1)C(=O)CC1(O)CCCC1 | 1237833 | [C][N][Branch1][S][C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] | c14cccc(C#N)c1.C16(O)CCCC1.C2(=O)C6.CN25.C5C3.O34 |
COc1ccc(C(C)N(C)c2cc(C(N)=O)ccn2)cc1 | 1458560 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c13ccc7cc1.c15cc6ccn1.C47C.N45C.C6(N)=O.CO3 |
CSc1nsc(SC)c1NC(=O)OCCc1ccccn1 | 2447 | [C][S][C][=N][S][C][Branch1][Ring1][S][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17nsc8c15.c16ccccn1.C23=O.C4C6.CS7.S8C.N35.O24 |
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1C | 192739 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][=C][Ring2][Ring1][Branch1][C] | c17c(C)[nH]c6c1C.c15ccc8cc1.N18CCCC1=O.CC7=O.C46=O.N45 |
N#CC(NC(=O)c1ccccc1F)c1ccc(Cl)cc1 | 1663374 | [N][#C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccccc1F.c15ccc(Cl)cc1.N#CC35.C24=O.N23 |
Cc1ccc(F)c(NC(=O)N(C)CCCC2CCCO2)c1 | 1505265 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc(F)c6c1.C17CCCO1.C5CC7.C34=O.N45C.N36 |
Cn1c(CNC(=O)CCc2ccc3c(c2)OCO3)nc2ccccc21 | 374531 | [C][N][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | Cn1c6nc2ccccc21.c17ccc2c(c1)OCO2.C4(=O)CC7.C56.N45 |
CC(C)COC(=O)CNC(=O)Cc1cccc(F)c1 | 1234429 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.CC(C)C4.C2(=O)C5.C3(=O)C6.O24.N35 |
Cc1cccc(NC(=O)C(C)n2cnc3onc(C)c3c2=O)c1C | 350486 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1][C] | n16cnc2onc(C)c2c1=O.Cc1cccc5c1C.C4(=O)C6C.N45 |
CC(NC(=O)Cn1c(C2CC2)nc2ccccc21)c1ccccn1 | 892425 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | n15c7nc2ccccc21.c16ccccn1.C3(=O)C5.CC46.C17CC1.N34 |
COCCOC(=O)c1ccc(NC(=O)c2ccco2)cc1 | 52294 | [C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c19ccc7cc1.c18ccco1.C5C6.C39=O.C48=O.CO5.O36.N47 |
CC(=O)N(CCc1ccccc1)CC(=O)NC(C)c1ccccc1C | 1913740 | [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][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c18ccccc1C.c17ccccc1.C5C3=O.CC2=O.N245.C4C7.C68C.N36 |
Cc1nc(C2(NS(=O)(=O)c3cccs3)CCCCCC2)no1 | 374213 | [C][C][=N][C][Branch2][Ring1][O][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][C][Ring1][S][=N][O][Ring2][Ring1][Branch1] | C146CCCCCC1.S5(=O)(=O)c1cccs1.Cc1nc6no1.N45 |
CN(C)c1ccccc1C#CCNS(=O)(=O)c1ccccc1 | 1523589 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1C#CC2.S3(=O)(=O)c1ccccc1.CN4C.N23 |
N#Cc1ccc(OC2CCC(NC(=O)C3(C#N)CCCC3)CC2)nc1 | 1434182 | [N][#C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc5nc1.C16CCC7CC1.C18(C#N)CCCC1.C48=O.O56.N47 |
CCc1c(C)nc2nncn2c1NCc1ccccc1OC | 139572 | [C][C][C][C][Branch1][C][C][=N][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c16c(C)nc2nncn2c15.c17ccccc13.CC6.N45.C47.O3C |
COc1cc(NCc2ccco2)nc(CC(C)C)n1 | 1245329 | [C][O][C][=C][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][Ring1][P] | c13cc5nc7n1.c16ccco1.C7C(C)C.CO3.N45.C46 |
Brc1ccccc1OCCC1OCCO1 | 1646064 | [Br][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][C][C][O][Ring1][Branch1] | Brc1ccccc13.C14OCCO1.C2C4.O23 |
CC(C)Sc1ccc(Cc2nnc(NC(=O)c3ccco3)o2)cc1 | 1814665 | [C][C][Branch1][C][C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c1%10ccc9cc1.c18nnc6o1.c17ccco1.CC5C.C47=O.S5%10.C89.N46 |
O=C(C1CCC1)N1CC2NCc3ccccc3C2C1 | 1752137 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][=N] | N14CC2NCc3ccccc3C2C1.C15CCC1.O=C45 |
COC(=O)CCNC(=O)CSc1ncnc2sc(C)c(C)c12 | 299289 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1] | c17ncnc2sc(C)c(C)c12.C3(=O)CC5.C4(=O)C6.CO3.N45.S67 |
Cc1cnc(NC(=O)NCc2cccnc2OCC(F)(F)F)s1 | 1825069 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][S][Ring2][Ring1][=Branch1] | c19cccnc16.Cc1cnc8s1.C5C(F)(F)F.C34=O.N38.N47.C79.O56 |
CCNC(=O)NC1CCC(OC(=O)c2ccc(OC)c(F)c2)CC1 | 1760663 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | c1%10ccc7c(F)c1.C19CCC6CC1.C45=O.C3%10=O.CC8.N48.N59.O36.O7C |
CCOc1ccc(C2=CCN(C(=O)C(C)NC(C)=O)CC2)cc1 | 1742093 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16ccc(C2=CCN3CC2)cc1.C3(=O)C7C.C4(C)=O.CC5.O56.N47 |
CCOc1ccccc1NC(=O)C(C)Oc1ccccc1OC | 214544 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c15ccccc18.c16ccccc17.C2(=O)C4C.CC3.O35.N28.O46.O7C |
O=C(NCCOCC(F)(F)F)N1CCCCC1c1cn[nH]c1 | 1540815 | [O][=C][Branch1][=C][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1] | N13CCCCC17.C5C(F)(F)F.c17cn[nH]c1.O=C23.C6C4.N26.O45 |
Cc1cc(NC(=O)CC(NC(N)=O)c2ccccc2C)n(C)n1 | 532030 | [C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | Cc1cc6n(C)n1.c17ccccc1C.C3(=O)CC57.C4(N)=O.N36.N45 |
Cc1ccc2nc(SCC(=O)Nc3c(C)cccc3C)[nH]c2c1 | 1598133 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2nc7[nH]c2c1.c16c(C)cccc1C.C5C4=O.S57.N46 |
CC(C)(C)n1cc(C(=O)NCCCn2ccc3ccccc32)cn1 | 648201 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2] | n18ccc2ccccc21.n17cc6cn1.CC7(C)C.C5CC8.C46=O.N45 |
Cc1ccc(NC(=O)NCCc2c(C)nn(C)c2C)c(Cl)c1 | 176861 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | Cc1ccc6c(Cl)c1.c17c(C)nn(C)c1C.C34=O.C5C7.N36.N45 |
COC(=O)c1ccc(C(=O)NC(C)Cc2ccccc2F)s1 | 737239 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring2][Ring1][C] | c18ccccc1F.c16ccc7s1.C5(C)C8.C36=O.C47=O.CO3.N45 |
COc1ccc(Cl)cc1C(N)c1c(C)cc(C)n(C)c1=O | 1249352 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][Ring1][=Branch2][=O] | c14c(C)cc(C)n(C)c1=O.c12ccc(Cl)cc13.C34N.CO2 |
C#CCOC(=O)C(NC(=O)c1ccccc1)=C(C)C | 66460 | [C][#C][C][O][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C] | C2(=O)C=6N3.c15ccccc1.C#CC4.C35=O.C=6(C)C.O24 |
O=C(CCCNC(=O)C1CC1)Nc1ccc(Cl)cc1Cl | 1809925 | [O][=C][Branch1][=C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ccc(Cl)cc1Cl.O=C2CCC4.C36=O.C16CC1.N34.N25 |
COCc1nn(C(C)C)c2c1CCN(Cc1cccs1)C2 | 1492744 | [C][O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N] | c16nn5c2c1CCN4C2.c17cccs1.C5(C)C.CO3.C36.C47 |
Cc1cc(NC(=O)C(C)Nc2ccc(C)c(OCC(F)F)c2)on1 | 813041 | [C][C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][N][O][N][=Ring2][Ring1][#Branch1] | c18ccc(C)c5c1.Cc1cc7on1.C3(=O)C6C.C4C(F)F.N37.N68.O45 |
CCCn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21 | 2547 | [C][C][C][N][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n14c5nc2ccccc21.c16ccc2c(c1)OCO2.CCC4.C56O |
Cc1cc(C)cc(C(C)NC(=O)NCc2nnc3n2CCCC3)c1 | 1337837 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c18nnc2n1CCCC2.Cc1cc9cc(C)c1.C69C.C45=O.N46.N57.C78 |
COC(=O)C(CC(C)C)NC(=O)N1CCC(C(N)=O)CC1 | 112032 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | C2(=O)C5CC(C)C.N14CCC6CC1.C34=O.C6(N)=O.CO2.N35 |
Cn1ccc(C(=O)N2CC=C(c3cccc4ccccc34)CC2)cc1=O | 1849069 | [C][N][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S][=C][C][Ring2][Ring1][Branch2][=O] | N15CC=C(c2cccc3ccccc23)CC1.Cn1ccc6cc1=O.C56=O |
Cc1csc(NC(=O)c2nc(-c3ccccc3)oc2C)n1 | 1786809 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][=N][Ring2][Ring1][Ring2] | c16nc7oc1C.Cc1csc5n1.c17ccccc1.C46=O.N45 |
CC1CCC(N(C)C(=O)NCc2ccc(C#N)cc2)CC1 | 615939 | [C][C][C][C][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] | c17ccc(C#N)cc1.CC1CCC6CC1.N36C.C34=O.N45.C57 |
CC1CCCN(C(=O)Nc2cccc(Oc3ccncc3)c2)C1CO | 1911555 | [C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][C][O] | CC1CCCN4C19.c18cccc6c1.c17ccncc1.C45=O.N58.O67.C9O |
COCCS(=O)(=O)N(C)Cc1ccc(C)s1 | 1116743 | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | C2CS4(=O)=O.c15ccc(C)s1.N34C.CO2.C35 |
COCc1ccccc1C(=O)NC1CC(C)(OC)C1(C)C | 1049452 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1][Branch1][C][C][C] | C15CC4(C)C1(C)C.c17ccccc16.C26=O.CO3.C37.N25.O4C |
CCC(Nc1ncnc2c1cnn2C)c1ccccc1OC | 532411 | [C][C][C][Branch1][S][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c15ncnc2c1cnn2C.c16ccccc13.CCC46.N45.O3C |
Cc1[nH]ncc1-c1nn2c(Cc3ccccc3)nnc2s1 | 599776 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][=N][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][S][Ring1][#C] | c16nn2c4nnc2s1.Cc1[nH]ncc16.c15ccccc1.C45 |
Cc1noc(C(C)C)c1C(=O)Nc1ccc(Cl)cc1 | 1778697 | [C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1noc5c14.c13ccc(Cl)cc1.C5(C)C.C24=O.N23 |
COc1ccc(S(=O)(=O)NCCC(N)=O)cc1C | 554765 | [C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][N][=O][C][=C][Ring1][#C][C] | c12ccc(S4(=O)=O)cc1C.C3CC(N)=O.CO2.N34 |
COc1ccccc1CCC(=O)N1Cc2cnc(CC(C)C)nc2C1 | 917700 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][C][Ring1][=N] | N13Cc2cnc5nc2C1.c14ccccc16.C6CC3=O.C5C(C)C.CO4 |
CN(C)C(=O)NCC(=O)N(C)Cc1cc(-c2ccccc2)no1 | 1699865 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c18cc9no1.c19ccccc1.C6C5=O.CN3C.C34=O.N57C.N46.C78 |
CCCc1ccc(S(=O)(=O)NC2(CC(N)=O)CCC2)cc1 | 1459012 | [C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c16ccc(S4(=O)=O)cc1.C135CCC1.C5C(N)=O.CCC6.N34 |
CCCC(=O)c1cn(Cc2nc(C3CCOC3)no2)c2ccccc12 | 1752255 | [C][C][C][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | c14cn5c2ccccc12.c16nc7no1.CCCC4=O.C17CCOC1.C56 |
CC(OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)NC1CCCC1 | 344515 | [C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c17cc(Cl)c2c(c1)OCO2.CC5C4=O.C16CCCC1.C37=O.O35.N46 |
CC(C)COC1CCN(C(=O)C2(C#N)CCCCC2)CC1 | 1936585 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][C][C][Ring1][S] | C16(C#N)CCCCC1.C15CCN3CC1.CC(C)C4.C36=O.O45 |
COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)NC1CC1 | 198138 | [C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c14ccc7cc1S5(=O)=O.N13CCCC1.C37=O.C16CC1.CO4.N56 |
CCc1ccc(CNC(=O)CCNC(=O)c2ccco2)s1 | 476920 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring2][Ring1][Ring1] | c18ccc9s1.C3(=O)CC6.c17ccco1.C47=O.CC8.C59.N35.N46 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.