SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)c1cc(NCc2noc(-c3ccsc3)n2)ccc1C | 1902740 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=N][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][C] | c17cc6ccc1C.c18noc9n1.c19ccsc1.C47=O.CO4.N56.C58 |
CC(Nc1ccc(S(N)(=O)=O)cc1)C1CCCO1 | 467272 | [C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][C][O][Ring1][Branch1] | c13ccc(S(N)(=O)=O)cc1.C14CCCO1.CC24.N23 |
Cc1cc(C)n2nc(C(=O)N(C)Cc3cccc4ccccc34)nc2n1 | 606480 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring2][N][=Ring2][Ring1][=Branch2] | Cc1cc(C)n2nc7nc2n1.c18cccc2ccccc12.C57=O.N56C.C68 |
CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(OC)c(OC)c1 | 1585004 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | C2(=O)C1=C(C)N(C)C(=O)NC16.c16ccc4c5c1.CC3.O23.O4C.O5C |
CC(=O)N(C)CC(=O)NCCCc1cn[nH]c1C | 717691 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C] | c16cn[nH]c1C.C4C3=O.C5CC6.CC2=O.N24C.N35 |
COCCC(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 | 966497 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P] | c16ccc(F)c(Cl)c1.N13CCC7CC1.C5CC3=O.C47=O.CO5.N46 |
CC1CCCCN1C(=O)c1ccc(Cl)c(N)c1 | 352297 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | c13ccc(Cl)c(N)c1.CC1CCCCN12.C23=O |
CN(c1cccc(C#N)c1)c1ccc(F)cc1CO | 835195 | [C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O] | c12cccc(C#N)c1.c13ccc(F)cc14.CN23.C4O |
CC(=O)NC(C(=O)Nc1nc(C)c(C)s1)C(C)C | 597695 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][Branch1][C][C][C] | C4(C3=O)C(C)C.c15nc(C)c(C)s1.CC2=O.N24.N35 |
COc1ccc(-n2nc(C)c(S(N)(=O)=O)c2C)cc1 | 849867 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][C][=C][Ring1][P] | n14nc(C)c(S(N)(=O)=O)c1C.c13ccc4cc1.CO3 |
Cc1cc(F)ccc1NC(=O)CSc1nnc(-c2cccnc2)o1 | 130867 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O] | Cc1cc(F)ccc15.c16nnc7o1.c17cccnc1.C3(=O)C4.N35.S46 |
Cn1c(N2CCC(O)CC2)nc2c1c(=O)[nH]c(=O)n2C | 1833415 | [C][N][C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | Cn1c3nc2c1c(=O)[nH]c(=O)n2C.N13CCC(O)CC1 |
Nc1ccccc1COc1ccc2sc(=O)oc2c1 | 314895 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][S][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2sc(=O)oc2c1.Nc1ccccc15.C35.O34 |
CN(Cc1cnc(-c2cccnc2)s1)C(CCO)c1ccccc1 | 1443641 | [C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cnc7s1.c17cccnc1.c16ccccc1.C46CCO.CN34.C35 |
CC(C)C(=O)N1Cc2nc(C(=O)NC3CCCC3)oc2C1 | 1518144 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][O][C][=Ring1][=N][C][Ring1][S] | N14Cc2nc7oc2C1.CC(C)C4=O.C16CCCC1.C57=O.N56 |
CN(C)c1cc(C(=O)NC2CCN(S(C)(=O)=O)CC2)ccn1 | 534831 | [C][N][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Ring1] | c15cc7ccn1.C16CCN4CC1.S4(C)(=O)=O.CN5C.C37=O.N36 |
CCOc1ccccc1-c1nc(-c2cccc(N)c2)cc(=O)[nH]1 | 798450 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][=C] | c15nc6cc(=O)[nH]1.c14ccccc15.c16cccc(N)c1.CC3.O34 |
CCn1nc(-c2cc(C)ccc2C)cc(CC#N)c1=O | 1243912 | [C][C][N][N][=C][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Branch1][Ring2][C][C][#N][C][Ring1][P][=O] | n13nc5cc4c1=O.c15cc(C)ccc1C.C4C#N.CC3 |
O=C(c1ccn(-c2ccccc2Cl)n1)N1CCCCC1 | 1839330 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][N][C][C][C][C][C][Ring1][=Branch1] | c15ccccc1Cl.c14ccn5n1.N13CCCCC1.O=C34 |
Cc1noc(C)c1C(C)NC(=O)Nc1nc(C2CC2)cs1 | 1046786 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2] | Cc1noc(C)c17.c16nc8cs1.C57C.C34=O.C18CC1.N35.N46 |
CN(C)C(=O)N1CCN(C(=O)c2cnc(-c3cccnc3)nc2)CC1 | 1569352 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | N15CCN6CC1.c17cnc8nc1.c18cccnc1.CN4C.C45=O.C67=O |
Cc1noc(C)c1COc1ccc(NC(=O)c2ccco2)cc1 | 927465 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=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] | Cc1noc(C)c18.c15ccc6cc1.c17ccco1.C37=O.C48.O45.N36 |
COC(=O)c1ccc(F)c(NCc2noc(C)n2)c1 | 1727522 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=N][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][#C] | c16ccc(F)c5c1.c17noc(C)n1.C36=O.CO3.N45.C47 |
Cc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1 | 1902979 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1] | c16c(F)cccc1F.Cc1ccc5cc1.C3(=O)C6.C45.N34 |
CCOc1ccccc1N1CCN(C(=O)C2CC2)C(C)C1=O | 488566 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][Ring1][N][=O] | N17CCN3C(C)C1=O.c15ccccc17.C36=O.C16CC1.CC4.O45 |
Cc1ccccc1NC(=O)c1ncc(C)c2c(N)cccc12 | 1531200 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][N][Ring1][#Branch1] | c15ncc(C)c2c(N)cccc12.Cc1ccccc14.C35=O.N34 |
COCCNC(=O)c1cc(-c2cc(OC)ccc2OC)on1 | 807460 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][O][N][=Ring1][#C] | c19cc5ccc16.c18cc9on1.C4C7.C38=O.CO4.N37.O5C.O6C |
COc1ccccc1C(=O)N1CCN(C(=O)c2cccnc2C)CC1 | 1455617 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][#C] | c15ccccc16.N13CCN4CC1.c17cccnc1C.C36=O.C47=O.CO5 |
CCCS(=O)(=O)NC1CC(C)(C)Oc2ccccc21 | 1368845 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | N3C1CC(C)(C)Oc2ccccc21.CCCS3(=O)=O |
CCOc1cccc2cc(C(C)Nc3ncnc4[nH]ncc34)oc12 | 235334 | [C][C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][O][C][Ring2][Ring1][Branch1][=Ring1][P] | c16cccc2cc9oc12.c18ncnc2[nH]ncc12.C79C.CC5.O56.N78 |
CC(=O)N1CCC(C(=O)N(C)Cc2ccc(C)o2)CC1 | 446770 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][P] | N13CCC6CC1.c17ccc(C)o1.CC3=O.C46=O.N45C.C57 |
CC(c1cccnc1)N(C)C(=O)NCc1cc(=O)[nH]c2ccccc12 | 1282208 | [C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c18cc(=O)[nH]c2ccccc12.c17cccnc1.CC57.N35C.C34=O.N46.C68 |
Cc1cc(C)c(NC(=O)CCCOc2ccc(F)cc2)c(C)n1 | 1555774 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c6c(C)n1.c15ccc(F)cc1.C3(=O)CCC4.N36.O45 |
CCOC(=O)C1C2CCC(=O)C2CN1C(=O)OCc1ccccc1 | 1816982 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C18C2CCC(=O)C2CN15.c19ccccc1.C38=O.C45=O.CC6.O36.O47.C79 |
COc1ccc(F)cc1NC(=O)Cc1csc(-c2nc[nH]n2)n1 | 1445147 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=N][Ring1][#Branch2] | c14ccc(F)cc15.c16csc7n1.c17nc[nH]n1.C3(=O)C6.CO4.N35 |
CCN(Cc1noc(CC(C)C)n1)C(=O)c1cn2cc(C)ccc2n1 | 1566397 | [C][C][N][Branch1][P][C][C][=N][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c16cn2cc(C)ccc2n1.c17noc8n1.C8C(C)C.N345.C36=O.CC4.C57 |
CC(c1ccncc1)N(C)C(=O)c1ccc(F)cc1Br | 495559 | [C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | c14ccc(F)cc1Br.c15ccncc1.CC35.N23C.C24=O |
O=C(CNS(=O)(=O)c1ccccc1)OCc1cccc(Cl)c1 | 1588332 | [O][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccccc1.c16cccc(Cl)c1.O=C2C4.N45.O23.C36 |
Cc1nn(CC(=O)NCCc2ccccc2)c2ccccc12 | 342328 | [C][C][=N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | Cc1nn5c2ccccc12.c16ccccc1.C5C3=O.C4C6.N34 |
COc1ccc(CNCCc2nc(C)cs2)cc1 | 561597 | [C][O][C][=C][C][=C][Branch1][#C][C][N][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][S] | c13ccc7cc1.c16nc(C)cs1.C5C6.CO3.C47.N45 |
CCn1cnnc1CCNC(=O)c1cc2c(C)c(C)ccc2[nH]1 | 1018782 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][Branch2][NH1][Ring1][O] | c15cc2c(C)c(C)ccc2[nH]1.n16cnnc17.C7C4.C35=O.CC6.N34 |
Nc1cc(C(=O)CCNc2cccc(F)c2)ccc1F | 1581959 | [N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][F] | Nc1cc5ccc1F.c14cccc(F)c1.C5(=O)CC3.N34 |
Cc1occc1C(=O)Nc1nc(-c2cccc(F)c2)cs1 | 1607175 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][S][Ring1][N] | c16cccc(F)c1.Cc1occc15.c14nc6cs1.C35=O.N34 |
COC(=O)CC(C)NC(=O)CNC(=O)c1cccc(F)c1 | 1534647 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccc(F)c1.C2(=O)CC5C.C3(=O)C6.C47=O.CO2.N35.N46 |
CCC(Sc1ncc(-c2ccccc2)n1CC1CCCO1)C(N)=O | 808016 | [C][C][C][Branch2][Ring1][O][S][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][N][=O] | c16ncc7n14.CCC3C(N)=O.c17ccccc1.C15CCCO1.S36.C45 |
O=C(Cn1cnnn1)NC1CCOc2ccccc21 | 435091 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCOc2ccccc21.n14cnnn1.O=C3C4 |
O=C(c1cccc2ccccc12)N1Cc2nn3nccnc3c2C1 | 1175720 | [O][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][=N][N][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][Ring1][N] | N14Cc2nn3nccnc3c2C1.c15cccc2ccccc12.O=C45 |
CC(CNC(=O)CN1C(=O)CCc2ccccc21)Oc1ccccc1 | 965893 | [C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)CN1C(=O)CCc2ccccc21.c15ccccc1.CC4C6.N36.O45 |
CCN(CCO)C(=O)NCc1cccc(CN2CCCC2=O)c1 | 1223360 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N] | c19cccc%10c1.N18CCCC1=O.N356.C6CO.C34=O.CC5.N47.C79.C8%10 |
Cc1cc(C)n(CCOC(=O)c2cn(C)nc2C(C)(C)C)n1 | 1429375 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n6n1.c15cn(C)nc17.C7(C)(C)C.C6C4.C35=O.O34 |
N#Cc1cccc(OS(=O)(=O)c2ccccc2Cl)c1 | 1652017 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P] | O3S(=O)(=O)c1ccccc1Cl.N#Cc1cccc3c1 |
O=C(Nc1cccc2cccnc12)c1cc(Cl)c2c(c1)OCCO2 | 372918 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c15cc(Cl)c2c(c1)OCCO2.c14cccc2cccnc12.O=C35.N34 |
Nc1cc(Cl)c(NC(=O)CCOCCO)c(Cl)c1 | 1619796 | [N][C][=C][C][Branch1][C][Cl][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][O][C][C][O][C][Branch1][C][Cl][=C][Ring1][P] | Nc1cc(Cl)c5c(Cl)c1.C2(=O)CC3.C4CO.N25.O34 |
CCOc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1CC | 139973 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][C] | c14ccc(S5(=O)=O)cc17.N15CCC6CC1.C6(N)=O.CC3.O34.C7C |
N#CCc1nc(-c2ccc(N3CCCC3=O)cc2)no1 | 352771 | [N][#C][C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][=N][O][Ring1][P] | c16ccc5cc1.c14nc6no1.N15CCCC1=O.N#CC4 |
O=C(CCCc1nc2ccccc2s1)NCCCO | 1759933 | [O][=C][Branch1][P][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][C][O] | c15nc2ccccc2s1.O=C3CCC5.C4CCO.N34 |
COc1ccc(C(C)C)cc1-c1nc(C)nc(CN)n1 | 1898421 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=N][C][Branch1][C][C][=N][C][Branch1][Ring1][C][N][=N][Ring1][=Branch2] | c12ccc4cc15.c15nc3nc(C)n1.C4(C)C.CO2.C3N |
CCC(C)NC(=O)C1CCCN1C(=O)c1cc(Cl)ccc1OC | 935411 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | c17cc(Cl)ccc14.C16CCCN13.CCC5C.C26=O.C37=O.N25.O4C |
CS(=O)(=O)NCCSc1ccc(F)c(F)c1 | 1197519 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.CS4(=O)=O.C2C3.N24.S35 |
Cc1ccc(C(=O)NCc2cc(F)cc(F)c2)n1C | 1807063 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][Ring1][P][C] | c16cc(F)cc(F)c1.Cc1ccc5n1C.C35=O.N34.C46 |
Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1 | 1573778 | [C][C][C][=C][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][=C][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccc2nc7cn2c1.N15CCN6CC1.c16ccccc1C.C57=O |
CCN1C(=O)CC(c2ccccc2)=Nc2ccc(OC)cc21 | 49017 | [C][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring2][Ring1][Ring2] | CCN1C(=O)CC(c2ccccc2)=Nc2ccc3cc21.O3C |
C=CCOCc1cncc2c1CCN(C(=O)c1cccc(C)n1)C2 | 1492796 | [C][=C][C][O][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][#C] | c17cncc2c1CCN3C2.c16cccc(C)n1.C=CC4.C36=O.O45.C57 |
CC(CO)N(C)C(=O)Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1 | 1755804 | [C][C][Branch1][Ring1][C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Ring1][#C] | c18ccc7cc1.c16cnn8c1.CC5CO.C7(F)(F)F.N35C.C34=O.N46 |
Cc1cc(C)n(CC(C)n2cnc3cccc(C)c3c2=O)n1 | 1809685 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][C][Branch1][C][C][N][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][N][=Ring2][Ring1][Branch1] | n15cnc2cccc(C)c2c1=O.Cc1cc(C)n4n1.C4C5C |
CC(C(=O)NCCc1n[nH]c(=O)[nH]1)c1ccc(Br)cc1 | 1467631 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.c14n[nH]c(=O)[nH]1.CC5C2=O.C3C4.N23 |
CC(CNS(=O)(=O)c1cccs1)CN1CCCC1=O | 681286 | [C][C][Branch1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][N][C][C][C][C][Ring1][Branch1][=O] | S3(=O)(=O)c1cccs1.N14CCCC1=O.CC(C2)C4.N23 |
CCOc1ccc(CC(=O)NCC(O)c2ccsc2)cc1 | 835370 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring2][Ring1][C] | c15ccc7cc1.c18ccsc1.C7C3=O.C6C8O.CC4.O45.N36 |
CCOC(=O)CN(C(=O)c1ccc(C#N)cc1)C(C)C | 1640027 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][C][C] | c17ccc(C#N)cc1.C2(=O)C5.N356.C37=O.C6(C)C.CC4.O24 |
Cn1cc(C2CCN(C(=O)Nc3ccc4c(c3)COC4)CC2)cn1 | 1426334 | [C][N][C][=C][Branch2][Ring1][P][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][=N][Ring2][Ring1][#Branch1] | c17ccc2c(c1)COC2.C18CCN5CC1.Cn1cc8cn1.C56=O.N67 |
COC(=O)C1(C)C(=O)CC2CCC1N2Cc1ccc(F)cc1 | 1025040 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][=Branch2][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C15(C)C(=O)CC2CCC1N24.c16ccc(F)cc1.C35=O.CO3.C46 |
NC(=O)C1CCCC1NC(=O)Cc1ccc(F)cc1F | 1904245 | [N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.C14CCCC13.C2(=O)C5.NC4=O.N23 |
CCCCS(=O)(=O)NC(C)c1cccc(NC(C)=O)c1 | 661285 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2] | CCCCS4(=O)=O.c16cccc5c1.C36C.C2(C)=O.N34.N25 |
Cn1ccc(C(=O)N2CCCC(c3cc(CO)[nH]n3)C2)n1 | 1026983 | [C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][C][=C][Branch1][Ring1][C][O][NH1][N][=Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | N14CCCC7C1.Cn1ccc5n1.c17cc6[nH]n1.C45=O.C6O |
COC(=O)C1CCN(C(=O)CNC(=O)c2cccs2)CC1 | 459180 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][P] | C18CCN4CC1.c17cccs1.C4(=O)C6.C38=O.C57=O.CO3.N56 |
Cc1ccc(NC(=O)Nc2cnn(C)c2C(N)=O)cc1C | 1793448 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc5cc1C.c16cnn(C)c17.C34=O.C7(N)=O.N35.N46 |
CCOCC(=O)Nc1nn(C)c2c1CC(C)C(=O)N2 | 511222 | [C][C][O][C][C][=Branch1][C][=O][N][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c16nn(C)c2c1CC(C)C(=O)N2.C5C3=O.CC4.O45.N36 |
O=C(Nc1cccc(Cn2ccccc2=O)c1)NC1C=CC(CO)C1 | 1238141 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][=C][Ring1][=C][N][C][C][=C][C][Branch1][Ring1][C][O][C][Ring1][#Branch1] | c15cccc9c1.n17ccccc1=O.C16C=CC8C1.O=C34.N35.C79.N46.C8O |
CCOc1cccc(CNC(=O)N2CCC(C)CC2)c1 | 612994 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | c16cccc8c1.N14CCC(C)CC1.C34=O.CC5.O56.C78.N37 |
O=C(NC1CCCNC1=O)c1ccc(Br)cc1Cl | 698965 | [O][=C][Branch1][O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] | c14ccc(Br)cc1Cl.C13CCCNC1=O.O=C24.N23 |
CC(C)CCN(C)C(=O)NCCS(=O)(=O)c1ccccc1 | 775189 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C5CS(=O)(=O)c1ccccc1.CC(C)CC4.N24C.C23=O.N35 |
OCCSc1nnc(Nc2cccc(F)c2)s1 | 157702 | [O][C][C][S][C][=N][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][=N] | c15cccc(F)c1.c16nnc4s1.OCC3.S36.N45 |
CCC1CCCN(S(=O)(=O)c2cc(N)ccc2F)C1 | 470879 | [C][C][C][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F][C][Ring1][P] | S3(=O)(=O)c1cc(N)ccc1F.C14CCCN3C1.CC4 |
O=C1NCCN(C(=O)c2c[nH]c3ccc(F)cc3c2=O)C1CCO | 1935456 | [O][=C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][Ring2][Ring1][Ring2][C][C][O] | c15c[nH]c2ccc(F)cc2c1=O.O=C1NCCN4C16.C45=O.C6CO |
O=c1c2ccccc2ncn1Cc1nnc(-c2cccs2)o1 | 197527 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2] | O=c1c2ccccc2ncn13.c14nnc5o1.c15cccs1.C34 |
CC(O)CN(Cc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1 | 811196 | [C][C][Branch1][C][O][C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccc7cc1.c16ccccc1.N13CCCC1.CC(O)C4.N456.C37=O.C58 |
COc1cc(C)c(C(=O)N2C(C)CCCC2C)cc1OC | 1075166 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][Ring1][P][O][C] | c14cc(C)c6cc15.N13C(C)CCCC1C.C36=O.CO4.O5C |
N#CCCN(CCC(F)(F)F)C(=O)c1cc(Cl)ccc1Cl | 1305627 | [N][#C][C][C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c15cc(Cl)ccc1Cl.C4CC(F)(F)F.N#CCC3.N234.C25=O |
Cc1csc(=O)n1CC(=O)Oc1c(Cl)cccc1Cl | 1532868 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c13c(Cl)cccc1Cl.Cc1csc(=O)n14.C4C2=O.O23 |
CC(C)COC(C)C(=O)Nc1ccc(F)c(F)c1F | 534536 | [C][C][Branch1][C][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c15ccc(F)c(F)c1F.C4(C)C2=O.CC(C)C3.O34.N25 |
Cc1cccc(C(=O)N2CC(=O)Nc3ccccc32)n1 | 243063 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][Ring2][Ring1][Ring1] | N14CC(=O)Nc2ccccc21.Cc1cccc5n1.C45=O |
COCCn1c(SCC(N)=O)nnc1-c1ccc(Cl)cc1 | 1593225 | [C][O][C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n14c5nnc16.c16ccc(Cl)cc1.C3C(N)=O.C2C4.CO2.S35 |
COc1ccccc1C1(O)CC2CCC(C1)N2c1nccc(C)n1 | 139905 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | C15(O)CC2CCC(C1)N24.c13ccccc15.c14nccc(C)n1.CO3 |
CC(NC(=O)N1CCN(c2ccccc2Cl)CC1)C1CCCO1 | 1804428 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][C][C][C][C][O][Ring1][Branch1] | N14CCN6CC1.c16ccccc1Cl.C17CCCO1.CC57.C34=O.N35 |
COc1ccc(C)cc1N1CCN(C(=O)NC(C)(C)C)C(C)C1=O | 490639 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][=C][=O] | N16CCN2C(C)C1=O.c14ccc(C)cc16.C5(C)(C)C.C23=O.CO4.N35 |
COc1ccc(-c2cc(CC(=O)N3CCOCC3)no2)cc1 | 1611564 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.c17cc6no1.N14CCOCC1.C6C4=O.CO5 |
CC(=O)c1cc2c(cc1NC(=O)C1COc3ccccc3O1)OCO2 | 145644 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][O][C][O][Ring2][Ring1][Ring2] | c17cc2c(cc15)OCO2.C16COc2ccccc2O1.CC7=O.C46=O.N45 |
COc1ccccc1C(C)N(C)C(=O)c1ccc(S(N)(=O)=O)o1 | 774115 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][Ring1][=Branch2] | c15ccc(S(N)(=O)=O)o1.c13ccccc16.C46C.N24C.C25=O.CO3 |
Cc1ccc(-c2nc(CC(=O)OCC(N)=O)cs2)cc1 | 159822 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O][=C][S][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.c16nc5cs1.C5C3=O.C4C(N)=O.O34 |
COc1ccc(F)cc1NC(=O)CNC(=O)CC(C)(C)C | 1447911 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] | c14ccc(F)cc16.C3(=O)CC(C)(C)C.C2(=O)C5.CO4.N26.N35 |
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