SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCN(CC)C(=O)Cc1cc(C(C)=O)ccc1OC | 1040709 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C] | c17cc6ccc13.C2(=O)C7.N245.C6(C)=O.CC4.C5C.O3C |
Cc1cc(=O)n(CC(=O)Nc2nnc(C)s2)cn1 | 682725 | [C][C][=C][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=N][Ring1][P] | Cc1cc(=O)n5cn1.c14nnc(C)s1.C5C3=O.N34 |
COc1ccc(F)c(NC(=O)CCc2ccsc2)c1 | 1305060 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][P] | c14ccc(F)c5c1.C3(=O)CC6.c16ccsc1.CO4.N35 |
COCCCn1c2c(cc(C(C)(C)O)c1=O)CCC2 | 1249749 | [C][O][C][C][C][N][C][=C][Branch1][P][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch2][=O][C][C][C][Ring1][=N] | n14c2c(cc5c1=O)CCC2.C3CC4.C5(C)(C)O.CO3 |
Cc1ccccc1C1CCCN(C(=O)CCn2cnnc2)C1 | 1240016 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=N][N][=C][Ring1][Branch1][C][Ring1][#C] | Cc1ccccc15.C15CCCN3C1.C3(=O)CC4.n14cnnc1 |
C#CCOc1cc(F)ccc1NC(=O)Cc1ccc[nH]1 | 1337427 | [C][#C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | c14cc(F)ccc15.c16ccc[nH]1.C2(=O)C6.C#CC3.O34.N25 |
Cc1nc(CCNc2ccc(Cl)cc2)sc1C | 706049 | [C][C][N][=C][Branch1][#C][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=Ring1][#C][C] | Cc1nc5sc1C.c14ccc(Cl)cc1.C5C3.N34 |
Cc1ccc(C(C)NC(=O)NCCOCC(F)(F)F)cc1F | 1294584 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2][F] | Cc1ccc8cc1F.C5C(F)(F)F.C68C.C23=O.C7C4.N26.N37.O45 |
C=CCNc1ncc(C(=O)NCc2cnn(C)c2C)s1 | 1362868 | [C][=C][C][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][S][Ring1][S] | c18cnn(C)c1C.c16ncc7s1.C=CC4.C37=O.N46.N35.C58 |
Cc1cccc(NC(=O)C2CCN(c3ncnc4[nH]ncc34)CC2)n1 | 648398 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Branch2] | c17ncnc2[nH]ncc12.Cc1cccc6n1.C18CCN7CC1.C58=O.N56 |
O=C(CNC(=O)N1CCN(c2ncccn2)CC1)NC1CC1 | 1606843 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][C][C][C][Ring1][Ring1] | N15CCN7CC1.c17ncccn1.O=C3C6.C45=O.C18CC1.N46.N38 |
CCN(CC)C(=O)CCC(=O)NC1CCC(C)(C)CC1 | 1299507 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] | C16CCC(C)(C)CC1.C2(=O)CCC3=O.N245.CC4.C5C.N36 |
Cc1ccc2oc(SCC(=O)NCc3ccccc3)nc2n1 | 1792418 | [C][C][=C][C][=C][O][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][P][=N][Ring2][Ring1][Branch1] | Cc1ccc2oc8nc2n1.c17ccccc1.C6C4=O.S68.N45.C57 |
O=C(Nc1ccncc1)c1ccc(Cl)c2cccnc12 | 1632887 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1] | c15ccc(Cl)c2cccnc12.c14ccncc1.O=C35.N34 |
Cc1ccc(OS(=O)(=O)c2c(C)noc2C)c(Cl)c1 | 1154999 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | O3S(=O)(=O)c1c(C)noc1C.Cc1ccc3c(Cl)c1 |
CN(Cc1ccc(F)c(F)c1)C(=O)NCCNS(C)(=O)=O | 610532 | [C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c18ccc(F)c(F)c1.S7(C)(=O)=O.CN24.C23=O.C5C6.C48.N35.N67 |
CCN(Cc1ccccc1NC(=O)N(C)c1c(C)noc1C)C(C)=O | 1369240 | [C][C][N][Branch2][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Branch1][C][C][=O] | c19ccccc17.c18c(C)noc1C.N456.C23=O.N38C.C4(C)=O.CC5.C69.N27 |
Cc1ccc(C(=O)N2CCN(C(=O)Cn3ccccc3=O)CC2)cc1 | 1099361 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][C][Ring1][S][C][=C][Ring2][Ring1][Branch2] | Cc1ccc6cc1.N14CCN5CC1.n17ccccc1=O.C5(=O)C7.C46=O |
COC(=O)c1cccc(-c2noc(-c3ccnnc3)n2)c1 | 1379719 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][P] | c15cccc6c1.c16noc7n1.c17ccnnc1.C45=O.CO4 |
Cc1ccc(N2CC(C(=O)N3CCc4ccccc4C3)CC2=O)cc1 | 41530 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2] | N15CCc2ccccc2C1.Cc1ccc7cc1.N17CC6CC1=O.C56=O |
Cc1cc(N)c2ccnc(C(=O)N3CCOCC3)c2c1 | 1530556 | [C][C][=C][C][Branch1][C][N][=C][C][=C][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][Ring1] | Cc1cc(N)c2ccnc5c2c1.N14CCOCC1.C45=O |
Cc1noc(C)c1S(=O)(=O)NC(C)CN1CCCC1=O | 675075 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][=O] | Cc1noc(C)c1S3(=O)=O.N14CCCC1=O.C2(C)C4.N23 |
CCc1ccc(C(=O)CNC(=O)Cc2ccccc2)cc1 | 1663235 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc5cc1.c17ccccc1.C5(=O)C4.C3(=O)C7.CC6.N34 |
Cc1cc(=O)[nH]c2nnc(SCc3ccccn3)n12 | 1770165 | [C][C][=C][C][=Branch1][C][=O][NH1][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring2][Ring1][C][Ring1][=N] | Cc1cc(=O)[nH]c2nnc6n12.c15ccccn1.S46.C45 |
Cc1cnc(N2CCC3(CC3C(=O)NC3CCC3)C2)nc1 | 1927187 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][S][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][C][Ring1][=C][N][=C][Ring2][Ring1][Ring2] | N15CCC2(CC27)C1.Cc1cnc5nc1.C16CCC1.C47=O.N46 |
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC#N)cc1 | 233306 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][#N][C][=C][Ring2][Ring1][=Branch1] | c15ccc(S6(=O)=O)cc1.c17ccccc18.C38=O.C4C#N.CO5.N67.O34 |
O=C(CN1CCN(C(=O)Nc2ccc(F)cc2)CC1)NC1CC1 | 267796 | [O][=C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][N][C][C][C][Ring1][Ring1] | N16CCN4CC1.c17ccc(F)cc1.O=C3C6.C45=O.C18CC1.N57.N38 |
COC(=O)c1c(C)[nH]c(C)c1-c1ccccc1Cl | 3156 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13c(C)[nH]c(C)c14.c14ccccc1Cl.C23=O.CO2 |
Cc1ccc(-n2ccnc2)c(C(=O)NCCc2c[nH]c3ccccc23)c1 | 1064169 | [C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2] | c17c[nH]c2ccccc12.Cc1ccc8c6c1.n18ccnc1.C46=O.C5C7.N45 |
Cc1nc(-c2cccnc2)sc1C(=O)NC1CCCC1 | 1800472 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | Cc1nc6sc15.c16cccnc1.C14CCCC1.C35=O.N34 |
Cc1ccc(Cc2nc(C(=O)Nc3nn(C)cc3C#N)cs2)cc1 | 1438251 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][#N][=C][S][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | c15nn(C)cc1C#N.Cc1ccc8cc1.c17nc6cs1.C46=O.C78.N45 |
COC(=O)C1CCN(C(=O)c2cc(C(C)C)nn2C)c2ccccc21 | 1319088 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | C3(=O)C1CCN4c2ccccc21.c15cc6nn1C.C45=O.C6(C)C.CO3 |
Cc1nnc(SC(C)C(=O)Nc2cccc(Cl)c2)[nH]1 | 214739 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1][Ring2][Ring1][C] | c15cccc(Cl)c1.Cc1nnc6[nH]1.C4(C)C3=O.S46.N35 |
Cc1ccn2c(=NC(=O)Cc3ccc(F)cc3)[nH]nc2c1 | 1307976 | [C][C][C][=C][N][C][=Branch2][Ring1][C][=N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][N][=C][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccn2c(=NC(=O)C4)[nH]nc2c1.c14ccc(F)cc1 |
Cc1ccc(NC(=O)c2onc(S(C)(=O)=O)c2N)c(C)c1 | 1142050 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Ring1][=Branch2][N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | c15onc(S(C)(=O)=O)c1N.Cc1ccc4c(C)c1.C35=O.N34 |
COC(=O)C(NCC(F)(F)F)c1ccc2c(c1)OCCO2 | 1639733 | [C][O][C][=Branch1][C][=O][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.C3(=O)C46.C5C(F)(F)F.CO3.N45 |
CCn1c(=O)cc(SCC(=O)NC2CC2)c2ccccc21 | 1595864 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n16c(=O)cc7c2ccccc21.C4C3=O.C15CC1.CC6.S47.N35 |
Cc1csc2nc(CSc3nnc4ccccn34)cc(=O)n12 | 109642 | [C][C][=C][S][C][=N][C][Branch1][S][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][Ring2][Ring1][C] | Cc1csc2nc6cc(=O)n12.c17nnc2ccccn12.C56.S57 |
Cc1nsc(N2CCN(Cc3ccc(Cl)c(F)c3)CC2)n1 | 1446889 | [C][C][=N][S][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | c16ccc(Cl)c(F)c1.N15CCN4CC1.Cc1nsc5n1.C46 |
Cc1nn(CC(C)C)c(C)c1CC(=O)NCc1ccoc1 | 612466 | [C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][O][C][=Ring1][Branch1] | Cc1nn4c(C)c15.c16ccoc1.C4C(C)C.C5C2=O.N23.C36 |
CC(NC(=O)c1ccnc(-n2ccnc2)c1)c1nnc2ccccn12 | 812898 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16nnc2ccccn12.c15ccnc7c1.n17ccnc1.CC46.C35=O.N34 |
Cc1ccccc1C1CC(C)N(C(=O)CCc2cn(C)nc2C)C1 | 1185041 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Ring1][P] | Cc1ccccc15.C15CC(C)N3C1.c14cn(C)nc1C.C3(=O)CC4 |
O=C(Cc1ccc(NC(=O)C2CC2)cc1)NC1CC1 | 258023 | [O][=C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][C][C][C][Ring1][Ring1] | c18ccc5cc1.O=C3C8.C47=O.C17CC1.C16CC1.N45.N36 |
COc1cc(C2(C(=O)Nc3cccnc3)CC2)ccc1C | 810815 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][C][C] | c15cc8ccc1C.c16cccnc1.C178CC1.C47=O.CO5.N46 |
COCCC1(O)CCN(C(=O)CCc2ccncc2)CC1C | 1412577 | [C][O][C][C][C][Branch1][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][P][C] | C15(O)CCN3CC1C.c16ccncc1.C3(=O)CC6.C4C5.CO4 |
O=C(NCCc1ccc2c(c1)OCO2)c1cc[nH]n1 | 600880 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1] | c16ccc2c(c1)OCO2.c15cc[nH]n1.O=C35.C4C6.N34 |
O=C(Nc1ccc(Oc2cccnc2)nc1)C1CCCO1 | 1351989 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][C][C][C][O][Ring1][Branch1] | c16ccc4nc1.c15cccnc1.C17CCCO1.O=C37.N36.O45 |
CC(Cc1ccccc1F)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2 | 1890890 | [C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][=Branch2] | c14ccc2c(c1)NC(=O)C(C)O2.c15ccccc1F.CC(C5)C3=O.N34 |
Cc1nn(CC(=O)Nc2cccc3c2C(=O)NC3)c(C)c1Cl | 1539304 | [C][C][=N][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][Cl] | c15cccc2c1C(=O)NC2.Cc1nn6c(C)c1Cl.C6C4=O.N45 |
CCn1ccc2sc(C)c(C(=O)NCc3ccc(C)o3)c2c1=O | 871804 | [C][C][N][C][=C][C][S][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=Ring1][S][C][Ring2][Ring1][Ring2][=O] | n17ccc2sc(C)c6c2c1=O.c18ccc(C)o1.C46=O.CC7.N45.C58 |
CCC(CC)C(=O)NC1COC2C(OCC(N)=O)COC12 | 86577 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][O][C][Ring1][=N][Ring1][#Branch2] | C16COC2C5COC12.CCC(CC)C3=O.C4C(N)=O.N36.O45 |
O=C(c1cc(-c2cccnc2)on1)N1CCCC1c1ccsc1 | 595127 | [O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] | c14cc6on1.c16cccnc1.N13CCCC15.c15ccsc1.O=C34 |
Cc1nn(CCC(=O)N2CCCC(C)C2)c(C)c1Br | 62357 | [C][C][=N][N][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][P][Br] | Cc1nn4c(C)c1Br.N13CCCC(C)C1.C4CC3=O |
CC1CCc2ccccc2N1C(=O)CSc1nc(N)nc(N)n1 | 195122 | [C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2] | CC1CCc2ccccc2N13.c15nc(N)nc(N)n1.C3(=O)C4.S45 |
CCc1cccc(NC(=O)N(C)CCOCC2CC2)c1 | 1309438 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C] | c1%10cccc8c1.C34=O.N47C.C7C5.C19CC1.CC%10.N38.O56.C69 |
CCOC(=O)c1nc(C(C)C(F)(F)F)oc1C | 1096520 | [C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][=N][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][O][C][=Ring1][O][C] | c14nc5oc1C.C5(C)C(F)(F)F.C24=O.CC3.O23 |
Cn1c(=O)n(CC(=O)Oc2ccccc2F)c2ccccc21 | 750554 | [C][N][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c(=O)n5c2ccccc21.c14ccccc1F.C5C3=O.O34 |
CNC(=O)CCc1cc(C)nc(C2CCCN(c3ncccn3)C2)n1 | 1027560 | [C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring1] | c16cc(C)nc7n1.C17CCCN5C1.c15ncccn1.C4(=O)CC6.CN4 |
COC(=O)c1cccc(C(=O)OCC2CCCCO2)c1 | 1695516 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][S] | c16cccc7c1.C18CCCCO1.C36=O.C47=O.CO3.O45.C58 |
Cn1ncc2c(NCCCCO)nc(C3CCCC3)nc21 | 1007952 | [C][N][N][=C][C][=C][Branch1][#Branch1][N][C][C][C][C][O][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][P][Ring2][Ring1][Ring2] | Cn1ncc2c5nc6nc21.C4CCCO.C16CCCC1.N45 |
CC1CCC(NC(=O)CSc2nc3ccccc3o2)CC1 | 124510 | [C][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] | c17nc2ccccc2o1.CC1CCC6CC1.C4(=O)C5.N46.S57 |
CCc1cnc(C)nc1NC1CCN(C(=O)Nc2ccccc2)CC1 | 879242 | [C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | c18cnc(C)nc15.C17CCN3CC1.c16ccccc1.C34=O.CC8.N57.N46 |
CC(C)N(C)C(=O)C1CCN(C(=O)CCc2cccnc2)CC1 | 564185 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][S] | C16CCN4CC1.c17cccnc1.C4(=O)CC7.CC5C.N35C.C36=O |
COC(=O)C(CC(C)C)NC(=O)c1cc2ccccc2o1 | 208191 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16cc2ccccc2o1.C3(=O)C5CC(C)C.C46=O.CO3.N45 |
COCCn1cncc1Cn1c(=O)cnc2ccccc21 | 1454057 | [C][O][C][C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n15c(=O)cnc2ccccc21.n14cncc16.C3C4.CO3.C56 |
CC(c1ccon1)N(C)C(=O)c1cccc2ccnn12 | 1007095 | [C][C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15cccc2ccnn12.c16ccon1.CC46.N34C.C35=O |
COc1nccnc1-c1ccc2nc(C)[nH]c(=O)c2c1 | 431484 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N] | c14ccc2nc(C)[nH]c(=O)c2c1.c13nccnc14.CO3 |
Cc1ccc(-n2cccn2)c(CNC2COc3ccccc3C2)c1 | 311696 | [C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][P][C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | C15COc2ccccc2C1.Cc1ccc7c6c1.n17cccn1.C46.N45 |
CCN1CC2(CCN(C(=O)N(C)C)CC2)CC(c2ccccc2)C1=O | 1403512 | [C][C][N][C][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | N15CC2(CCN3CC2)CC6C1=O.c16ccccc1.C34=O.N4(C)C.CC5 |
Nc1cc(CCC(=O)NCC2CCCO2)ccc1N1CCOCC1 | 1631429 | [N][C][=C][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][P][N][C][C][O][C][C][Ring1][=Branch1] | Nc1cc7ccc15.N15CCOCC1.C7CC3=O.C16CCCO1.N34.C46 |
C#CCN1CCN(C(=O)NCC2CCC(C)CC2)CC1 | 1911855 | [C][#C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][P] | N15CCN3CC1.C17CCC(C)CC1.C#CC5.C34=O.N46.C67 |
CCc1cccc(OC(=O)C2CCCN(S(C)(=O)=O)C2)c1 | 1062190 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c17cccc4c1.C16CCCN5C1.S5(C)(=O)=O.C36=O.CC7.O34 |
Cc1cccc(C(C)C)c1NC(=O)OCC(F)(F)F | 433348 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1cccc6c15.C4C(F)(F)F.C6(C)C.C23=O.N35.O24 |
CCCS(=O)(=O)c1ccccc1C(=O)NCc1ccncc1 | 335108 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | CCCS(=O)(=O)c1ccccc14.c15ccncc1.C24=O.N23.C35 |
COc1cc(CNCCc2c(F)cccc2F)cc2c1OCO2 | 950239 | [C][O][C][=C][C][Branch1][P][C][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][C][O][C][O][Ring1][Branch1] | c13cc6cc2c1OCO2.c17c(F)cccc1F.C5C7.CO3.C46.N45 |
Cn1nc(C(=O)NCCCn2nnc3ccccc32)c2c1CCCC2 | 1553804 | [C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][C][C][C][C][Ring1][=Branch1] | Cn1nc6c2c1CCCC2.n17nnc2ccccc21.C5CC7.C46=O.N45 |
O=C1OCCN1c1cccc(NC(=O)N(Cc2ccco2)C2CC2)c1 | 1847692 | [O][=C][O][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1] | c19cccc6c1.O=C1OCCN19.c18ccco1.C34=O.N457.C17CC1.N36.C58 |
N#Cc1ccccc1CN1CCC(c2ccnc(-c3ccncc3)c2)C1 | 1682859 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring1][P] | N#Cc1ccccc15.c17ccnc6c1.N14CCC7C1.c16ccncc1.C45 |
Cn1c(=O)c(=O)n(CC(=O)N2CCCCC2)c2ccccc21 | 350584 | [C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c(=O)c(=O)n4c2ccccc21.N13CCCCC1.C4C3=O |
CCC1COCCN1Cc1ccccc1N1CCOCC1 | 1418523 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | C14COCCN12.c15ccccc13.N13CCOCC1.CC4.C25 |
O=C(NCCc1ccccn1)N1CCCC1c1ccc2c(c1)OCO2 | 1158993 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c16ccccn1.N14CCCC17.O=C34.C5C6.N35 |
Cc1cc(OC(=O)C2CCCN(C(N)=O)C2)ccc1C(C)C | 921511 | [C][C][=C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][C][Branch1][C][C][C] | Cc1cc5ccc17.C16CCCN4C1.C36=O.C4(N)=O.C7(C)C.O35 |
Cc1noc(C)c1CC(=O)Nc1sccc1C#N | 145536 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N] | Cc1noc(C)c14.c13sccc1C#N.C4C2=O.N23 |
COc1ccc(CC(=O)N2CCC3NC(=O)CCC32)cc1 | 1510353 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | N14CCC2NC(=O)CCC21.c15ccc6cc1.C6C4=O.CO5 |
COc1ccccc1OC(=O)CCn1ccccc1=O | 1057908 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | c13ccccc14.n15ccccc1=O.C2(=O)CC5.CO3.O24 |
O=C(NCC1CC1)C1CN(Cc2cccs2)CC12CCOCC2 | 1491630 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][C][O][C][C][Ring1][=Branch1] | C16CN5CC12CCOCC2.c17cccs1.O=C36.C18CC1.N34.C48.C57 |
O=C(COc1ccc(F)cc1)NC1CC2CCC1C2 | 878501 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c15ccc(F)cc1.C16CC2CCC1C2.O=C3C4.O45.N36 |
O=C(c1cc(Br)c[nH]1)N1CCOC2CCCC21 | 1823644 | [O][=C][Branch1][O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][N][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2] | N13CCOC2CCCC21.c14cc(Br)c[nH]1.O=C34 |
Cc1ccc(C(N)=O)cc1NC(=O)NCCCN(C)c1ccccc1 | 816597 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc8cc16.c17ccccc1.C4CC5.C8(N)=O.C23=O.N57C.N26.N34 |
Cc1ncc(C(=O)Nc2ccccc2C(C)(C)C)c(N)n1 | 1886164 | [C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=N][Ring2][Ring1][Ring2] | Cc1ncc5c(N)n1.c14ccccc16.C6(C)(C)C.C35=O.N34 |
C#CCN(CC#C)C(=O)c1cc2c(F)c(F)ccc2[nH]1 | 1485006 | [C][#C][C][N][Branch1][Ring2][C][C][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][=C][Ring1][Branch2][NH1][Ring1][O] | c16cc2c(F)c(F)ccc2[nH]1.C#CC4.N345.C5C#C.C36=O |
CC1COCCN1C(=O)CN(C)C(=O)c1ccccc1 | 619036 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1COCCN12.c15ccccc1.C2(=O)C4.N34C.C35=O |
CC(C)C(=O)NCCn1nc(-c2ccco2)ccc1=O | 183972 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Ring1][O][=O] | n15nc6ccc1=O.CC(C)C3=O.c16ccco1.C4C5.N34 |
O=c1c2cnc3nc(-c4cccnc4)nn3c2ccn1CCO | 1036415 | [O][=C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=Ring1][#C][C][=C][N][Ring2][Ring1][Ring1][C][C][O] | O=c1c2cnc3nc6nn3c2ccn15.c16cccnc1.C5CO |
CC1=C(C(=O)OCC(C)C)C2(O)C(=O)c3ccccc3C2(O)N1 | 1770042 | [C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][Branch1][C][O][N][Ring2][Ring1][=Branch1] | CC1=C(C4=O)C2(O)C(=O)c3ccccc3C2(O)N1.C5C(C)C.O45 |
COCc1nc(CCOc2ccccc2)sc1C(C)(C)O | 1243408 | [C][O][C][C][N][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=C][C][Branch1][C][C][Branch1][C][C][O] | c16nc7sc18.c15ccccc1.C8(C)(C)O.C7C4.CO3.C36.O45 |
CCN(C)C(=O)c1ccc(N(C)Cc2cccc3ncccc23)nc1 | 1153189 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1] | c19cccc2ncccc12.c18ccc7nc1.N45C.C48=O.N67C.CC5.C69 |
Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 | 23647 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | c17ccc2c(c1)CCN25.Cc1ccc6cc1.S5(C)(=O)=O.C47=O.N46 |
CCn1cc2ccc(NC(=O)c3ccccc3C(C)=O)cc2n1 | 1048178 | [C][C][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][=C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1] | n18cc2ccc5cc2n1.c16ccccc17.C46=O.C7(C)=O.CC8.N45 |
COc1ccccc1C(=O)Nc1cc(N2CCC(C)CC2)ncn1 | 1148947 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=N][Ring1][=N] | c14ccccc17.c15cc6ncn1.N16CCC(C)CC1.C37=O.CO4.N35 |
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