SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(CCCc1c[nH]c2ccccc12)Nc1nc(C2CC2)n[nH]1 | 1470275 | [O][=C][Branch1][P][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2] | c15c[nH]c2ccccc12.O=C3CCC5.c14nc6n[nH]1.C16CC1.N34 |
CNC(=O)COC(=O)Cc1csc(C(C)C)n1 | 620743 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2] | c15csc6n1.C3(=O)C4.C2(=O)C5.C6(C)C.CN3.O24 |
Cc1cc(C(C)NC(=O)NCCc2cn3ccccc3n2)c(C)s1 | 624221 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1] | c18cn2ccccc2n1.Cc1cc9c(C)s1.C69C.C45=O.C7C8.N46.N57 |
Cc1ccc(N2CCC(C(=O)NCCc3cnn(C)c3)C2=O)cc1C | 766958 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc8cc1C.N18CCC6C1=O.c17cnn(C)c1.C46=O.C5C7.N45 |
CN(Cc1ccccc1)C(=O)c1ccccc1N(C)S(C)(=O)=O | 36021 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccccc15.c17ccccc1.S4(C)(=O)=O.CN23.C26=O.N45C.C37 |
Cc1c(NC(=O)CNC(=O)C2CC2)c(C(=O)N(C)C)nn1C | 1013445 | [C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][Ring2][Ring1][Ring2][C] | Cc1c7c8nn1C.C3(=O)C6.C49=O.C19CC1.C58=O.N5(C)C.N37.N46 |
O=c1cc(COc2ccccn2)nc2sccn12 | 1717464 | [O][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][S][C][=C][N][Ring1][P][Ring1][Branch1] | O=c1cc5nc2sccn12.c14ccccn1.C35.O34 |
Cc1ccc2c(NC(=O)c3ccn(C(C)C)n3)cccc2n1 | 685104 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2][=C][C][=C][C][Ring1][P][=N][Ring2][Ring1][Branch1] | Cc1ccc2c5cccc2n1.c16ccn7n1.C46=O.C7(C)C.N45 |
COC(=O)c1cc2sc(=O)nc-2sc1C(=O)OC | 431982 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Branch1][C][=O][N][=C][Ring1][=Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][O][C] | c16cc2sc(=O)nc-2sc15.C36=O.C45=O.CO3.O4C |
Cc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C(C)C)n1 | 197894 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | Cc1cc(=O)[nH]c7n1.c15ccccc16.C4C3=O.C6(C)C.S47.N35 |
COc1cc(C(=O)Nc2cnn(C)c2)ccc1OCc1cscn1 | 381537 | [C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][=C][Ring1][#C][O][C][C][=C][S][C][=N][Ring1][Branch1] | c15cc8ccc16.c17cnn(C)c1.c19cscn1.C38=O.CO5.N37.O46.C49 |
CC1CCN(C(=O)C(C)N2CCN(c3ccc(O)cc3)CC2)CC1 | 370613 | [C][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1] | CC1CCN4CC1.N15CCN6CC1.c16ccc(O)cc1.C4(=O)C5C |
Cc1ccc(C(=O)OC(C)C(=O)Nc2ncnc3nc[nH]c23)cc1O | 201494 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][O] | c17ncnc2nc[nH]c12.Cc1ccc8cc1O.C6(C)C5=O.C48=O.O46.N57 |
Cc1ccc(S(=O)(=O)NCCNC(=O)c2cccnc2)cc1C | 429264 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc(S6(=O)=O)cc1C.c17cccnc1.C4C5.C37=O.N46.N35 |
COC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCC2 | 1621045 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][S][C][=C][Ring1][#C][C][C][C][Ring1][Branch1] | c16c5sc2c1CCC2.c17c(C)noc1C.C36=O.C47=O.CO3.N45 |
CCCCn1nc(-c2ccc(OCC)c(C)c2)cc(N)c1=O | 1143927 | [C][C][C][C][N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C][=C][Branch1][C][N][C][Ring1][P][=O] | n15nc6cc(N)c1=O.c16ccc4c(C)c1.CCCC5.O34.C3C |
CCC(C)NC(=O)C(C)S(=O)(=O)c1cccc(C)c1 | 688476 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | C2(=O)C(C)S(=O)(=O)c1cccc(C)c1.CCC3C.N23 |
CCCC(C)NC(=O)C1CCCN(C(=O)c2ccc(C(N)=O)cc2)C1 | 722518 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][Ring1][P] | C16CCCN4C1.c17ccc8cc1.CCCC5C.C36=O.C47=O.C8(N)=O.N35 |
Cc1noc(C)c1C(C)NC(=O)C(C)Sc1nncn1C | 966883 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C] | Cc1noc(C)c15.c16nncn1C.C2(=O)C4C.C35C.N23.S46 |
CC(C)NC(=O)NC1CN(C(=O)OC(C)(C)C)C1 | 1076097 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O] | C18CN5C1.C6(C)(C)C.CC7C.C34=O.C25=O.N37.N48.O26 |
CN(C)c1nc(N)nc(C(C#N)C(=O)c2ccco2)n1 | 201541 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][P][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][P] | c13nc5nc(N)n1.C5(C#N)C4=O.c14ccco1.CN3C |
O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)cc1 | 130800 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c14nnc6s1.O=C35.C16CC1.N34 |
Cc1cccc(NC(=O)CCc2cccc(N)c2)c1 | 325839 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | Cc1cccc4c1.c15cccc(N)c1.C3(=O)CC5.N34 |
OCc1ccc(-c2noc(CSc3ccccn3)n2)cc1 | 340154 | [O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c16ccc8cc1.c18noc5n1.c17ccccn1.OC6.C45.S47 |
Cc1noc(C)c1CCNC(=O)c1cccc(-c2ccoc2)c1 | 1348945 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | Cc1noc(C)c16.c15cccc7c1.c17ccoc1.C6C4.C35=O.N34 |
O=C(NC(O)C(Cl)(Cl)Cl)c1ccc(F)cc1 | 17090 | [O][=C][Branch1][=C][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.C3(O)C(Cl)(Cl)Cl.O=C24.N23 |
CC(C)(C)OCCN1CCc2cc(S(N)(=O)=O)ccc21 | 896310 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][N][C][C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring1][=N] | N15CCc2cc(S(N)(=O)=O)ccc21.CC3(C)C.C4C5.O34 |
COC(=O)C(NC(=O)CC1C=CCC1)C(C)(C)C | 997481 | [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][Branch1][C][C][C] | C2(=O)C4C(C)(C)C.C15C=CCC1.C3(=O)C5.CO2.N34 |
CCN(Cc1ccccc1)Cc1cc(=O)nc(C(C)C)[nH]1 | 1088540 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][Ring1][#Branch2] | c15cc(=O)nc6[nH]1.c17ccccc1.N234.C6(C)C.CC2.C37.C45 |
O=c1cc(C2CCC2)ncn1CCOC1CCCCCC1 | 1347582 | [O][=C][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=C][N][Ring1][#Branch2][C][C][O][C][C][C][C][C][C][C][Ring1][#Branch1] | O=c1cc6ncn15.C14CCCCCC1.C16CCC1.C5C3.O34 |
COc1ccc(CC(=O)N(C(C)C)C2CCC2)cc1 | 1185112 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][C][=C][Ring1][P] | c14ccc7cc1.C7C3=O.C16CCC1.N356.C5(C)C.CO4 |
CCCN(C)C(=O)c1cccc(OCC(F)F)n1 | 1351079 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c16cccc4n1.C3C(F)F.CCC5.N25C.C26=O.O34 |
O=C(NCC1CC1)C1CC2CN(Cc3ccccc3F)CC1O2 | 1517816 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][C][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][O][Ring1][=C] | C17CC2CN6CC1O2.c19ccccc1F.O=C47.C18CC1.N45.C58.C69 |
O=C(NC1CN(Cc2cccs2)C2COCC12)C1CCC1 | 1928913 | [O][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][O][C][C][Ring1][=C][Ring1][Branch1][C][C][C][C][Ring1][Ring2] | C15CN4C2COCC12.c17cccs1.C16CCC1.O=C36.N35.C47 |
CCN(Cc1cccc(F)c1)C(=O)Cn1c(=O)cnc2ccccc21 | 373973 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n16c(=O)cnc2ccccc21.c17cccc(F)c1.C3(=O)C6.N345.CC4.C57 |
Cc1noc(C)c1S(=O)(=O)NCCc1ccc(-n2cccn2)cc1 | 266756 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | Cc1noc(C)c1S4(=O)=O.c15ccc6cc1.n16cccn1.C3C5.N34 |
CCc1cc(CCOc2ccc(N)cn2)ccc1OC | 1117453 | [C][C][C][=C][C][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C] | c16cc7ccc15.c14ccc(N)cn1.C7C3.CC6.O34.O5C |
Cc1cc(C(=O)N2CC(CO)OCC2C)c(C)cc1Br | 1482800 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][C][C][Ring1][Branch2][C][=C][Branch1][C][C][C][=C][Ring2][Ring1][C][Br] | Cc1cc4c(C)cc1Br.N13CC5OCC1C.C34=O.C5O |
COC(=O)c1cc(NCc2cncnc2)ccc1O | 1263147 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O] | c16cc5ccc1O.c17cncnc1.C36=O.CO3.N45.C47 |
CNC(=O)c1nc(COc2ccc3c(c2)NC(=O)CC3)no1 | 424664 | [C][N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][=N][O][Ring2][Ring1][C] | c16ccc2c(c1)NC(=O)CC2.c17nc8no1.C47=O.CN4.C58.O56 |
COCCNC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC2 | 1614086 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | S7(=O)(=O)c1ccc2c(c1)CCC2.C3(=O)C6.C4C5.CO4.N35.N67 |
CC(=O)Nc1ccc(C(=O)NCC2CCCC(C)C2)cc1 | 760051 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][P] | c16ccc7cc1.C18CCCC(C)C1.CC3=O.C47=O.N36.N45.C58 |
Cc1cc(C)nc(C(C#N)C(=O)c2oc3c(Cl)cccc3c2C)n1 | 1114402 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][O][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=N][Ring2][Ring1][#Branch1] | c14oc2c(Cl)cccc2c1C.Cc1cc(C)nc5n1.C5(C#N)C4=O |
COC(=O)CN(C(=O)CCn1ccccc1=O)C(C)C | 641798 | [C][O][C][=Branch1][C][=O][C][N][Branch1][S][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][Branch1][C][C][C] | n16ccccc1=O.C3(=O)CC6.C2(=O)C4.N345.C5(C)C.CO2 |
COc1cc(C#N)ccc1OCCCc1nc(-c2cccs2)no1 | 1875695 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c14cc(C#N)ccc15.c16nc7no1.c17cccs1.C3CC6.CO4.O35 |
CN(C)c1cccc(OCc2nc(CCO)cs2)c1 | 708116 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][#C][O][C][C][=N][C][Branch1][Ring2][C][C][O][=C][S][Ring1][Branch2][=C][Ring1][S] | c15cccc4c1.c16nc7cs1.CN5C.C7CO.O34.C36 |
Cc1nc2sccc2c(=O)n1NC(=O)c1ccc2c(c1)OCCO2 | 965819 | [C][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | Cc1nc2sccc2c(=O)n1NC3=O.c13ccc2c(c1)OCCO2 |
O=C1CCc2ccc(C(=O)NCc3ccc(F)cc3)nc2N1 | 1173431 | [O][=C][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][P][N][Ring2][Ring1][Branch1] | O=C1CCc2ccc6nc2N1.c17ccc(F)cc1.C46=O.N45.C57 |
COC(=O)c1ccc(OC(=O)Cn2ccc3cc(OC)ccc32)cc1 | 566025 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][O][C][=C][Ring2][Ring1][Branch1] | n19ccc2cc7ccc21.c18ccc6cc1.C5(=O)C9.C48=O.CO4.O56.O7C |
CCCOc1c(Cl)cc(C(=O)N2C(C)COCC2C)cc1OC | 1116107 | [C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][C][Ring1][#Branch1][C][C][=C][Ring1][P][O][C] | c15c6cc7cc1Cl.N13C(C)COCC1C.CCC4.C37=O.O45.O6C |
CNC(=O)c1cc(C)ccc1NC(=O)CCOc1ccccc1 | 1891490 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cc(C)ccc16.c15ccccc1.C3(=O)CC4.C27=O.CN2.N36.O45 |
CC(=O)NC(C)C(=O)NCCCc1cn(-c2ccccc2)nc1C | 1059211 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C] | c17cn8nc1C.c18ccccc1.C5(C)C4=O.C6CC7.CC3=O.N35.N46 |
COCCCOC(=O)c1nn(-c2ccccc2F)c2c1CCC2 | 860066 | [C][O][C][C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][N][C][C][C][Ring1][Branch1] | c16nn7c2c1CCC2.c17ccccc1F.C4CC5.C36=O.CO4.O35 |
Cc1cc(C)n(-c2ccc(C(=O)N(CC(C)C)CC(C)C)cc2)n1 | 175264 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][P][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n7n1.c17ccc6cc1.C4C(C)C.C5C(C)C.C36=O.N345 |
Cc1cc(NC(=O)c2n[nH]c3c2CCC3)n(Cc2ccccc2)n1 | 1549081 | [C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1] | c16n[nH]c2c1CCC2.Cc1cc5n7n1.c18ccccc1.C46=O.N45.C78 |
O=C(NCc1ccc(F)cc1)c1cccc(Oc2ncccn2)c1 | 775701 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c18ccc(F)cc1.c17cccc5c1.c14ncccn1.O=C37.N36.C68.O45 |
NC(=O)NCCC(=O)Nc1ccc(Cc2nnc3ccccn23)cc1 | 1479086 | [N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][S] | c18nnc2ccccn12.c17ccc9cc1.C6CC5=O.NC4=O.N46.N57.C89 |
CC(C)c1nc(CNC(=O)c2ccc(N3CCCOCC3)nc2)no1 | 1860233 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][#Branch1][N][=C][Ring1][=N][=N][O][Ring2][Ring1][=Branch1] | c17ccc6nc1.N16CCCOCC1.c18nc9no1.CC8C.C47=O.C59.N45 |
COC(C)(C)CNC(=O)c1ccnc(OC2CCC2)c1 | 1913578 | [C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c18ccnc5c1.C4(C)(C)C7.C16CCC1.C38=O.CO4.N37.O56 |
CC(C)N(C)C(=O)CNC1=NS(=O)(=O)c2ccccc21 | 1205192 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N5C1=NS(=O)(=O)c2ccccc21.C3(=O)C5.CC4C.N34C |
Cc1nnc(NC(=O)NCc2cccc(C(F)(F)F)c2)s1 | 1649347 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring2][Ring1][Ring2] | c17cccc8c1.Cc1nnc6s1.C8(F)(F)F.C34=O.N36.N45.C57 |
CCCNC(=O)c1cccc(CNC(=O)C2CC3CCC2O3)c1 | 963271 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][=C][Ring1][P] | c19cccc%10c1.C18CC2CCC1O2.CCC6.C49=O.C58=O.N46.C7%10.N57 |
CCOC(=O)CN(CC)C(=O)c1cc(=O)[nH]c2ccccc12 | 1566540 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c18cc(=O)[nH]c2ccccc12.C3(=O)C6.N467.C48=O.CC5.O35.C7C |
Cn1ccc(C(=O)NCc2nnc3n2CCCCC3)cc1=O | 1826409 | [C][N][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][C][Ring2][Ring1][Ring2][=O] | c17nnc2n1CCCCC2.Cn1ccc6cc1=O.C46=O.N45.C57 |
Cc1ncsc1CCOC(=O)C1CC(=O)Nc2ccccc21 | 1050400 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C3(=O)C1CC(=O)Nc2ccccc21.Cc1ncsc15.C5C4.O34 |
CCc1noc(CN(CC)C(=O)c2cc(-c3ccccc3)nn2C)n1 | 884662 | [C][C][C][=N][O][C][Branch2][Ring1][=N][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=N][Ring2][Ring1][#Branch1] | c17cc%10nn1C.c18noc9n1.c1%10ccccc1.N456.C47=O.CC8.C59.C6C |
O=C(Cc1ccc[nH]1)Nc1ccc(NC(=O)c2ccccc2)nc1 | 1908776 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C] | c16ccc5nc1.c17ccccc1.c18ccc[nH]1.O=C3C8.C47=O.N36.N45 |
CC(C)NC(=O)CNC(=O)Cc1n[nH]c2c(Cl)cccc12 | 1167151 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c17n[nH]c2c(Cl)cccc12.C3(=O)C6.C4(=O)C7.CC5C.N35.N46 |
O=C(NCc1ccccc1-n1ccnc1)c1ccc[nH]1 | 1569880 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1] | c15ccccc16.n16ccnc1.c14ccc[nH]1.O=C24.N23.C35 |
O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCOCC1 | 289719 | [O][=C][Branch2][Ring1][Branch2][C][N][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | n14c5nc2ccccc21.N13CCOCC1.c15cscn1.O=C3C4 |
CC(C)Oc1cccnc1C(=O)OC(C)c1nc2ccccc2n1C | 1228833 | [C][C][Branch1][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | c18nc2ccccc2n1C.c16cccnc17.CC4C.C37=O.C58C.O46.O35 |
CCn1cnnc1CNC(=O)C1CCCN(C(=O)C2CC2)C1 | 826530 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O] | C16CCCN4C1.n18cnnc19.C36=O.C47=O.C17CC1.CC8.C59.N35 |
COc1ccccc1-n1nnnc1SCc1c(C)noc1C | 464499 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c12ccccc15.c14c(C)noc1C.n15nnnc16.CO2.S36.C34 |
CN(Cc1cc[nH]n1)c1nccc(C2CCCC2)n1 | 976877 | [C][N][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][C][=N][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][O] | c14nccc6n1.c15cc[nH]n1.C16CCCC1.CN34.C35 |
Cc1cccc(C(=O)NCCNC(=O)C2CCOC2)c1 | 1660299 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc8c1.C17CCOC1.C38=O.C5C6.C47=O.N35.N46 |
COc1ccc(OC)c(C(C)NC(=O)CCc2c(C)noc2C)c1 | 1603871 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c14ccc5c7c1.c18c(C)noc1C.C3(=O)CC8.C67C.CO4.O5C.N36 |
O=C(Nc1ccncc1)NC(c1ccccc1)C1CC1 | 607861 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15ccncc1.c17ccccc1.O=C23.C467.C16CC1.N25.N34 |
CS(=O)(=O)N1CCCC(NC(=O)Nc2ccc3c(c2)OCO3)C1 | 796854 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | c17ccc2c(c1)OCO2.N16CCCC8C1.CS6(=O)=O.C45=O.N48.N57 |
Cc1sc(=O)n(CC(=O)N(C)C2CCCCCC2)c1C | 1570204 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][#Branch1][C][=Ring2][Ring1][C][C] | Cc1sc(=O)n5c1C.C14CCCCCC1.C5C3=O.N34C |
COc1ccc(Cn2cccc2-c2nc(-c3ccncc3)no2)cc1 | 875841 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c14ccc6cc1.n15cccc17.c17nc8no1.c18ccncc1.CO4.C56 |
CC12C(=O)N(CCCO)CC(=O)N1CCc1c2[nH]c2ccccc12 | 1766460 | [C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][C][=Branch1][C][=O][N][Ring1][N][C][C][C][=C][Ring1][S][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | CC12C(=O)N3CC(=O)N1CCc1c2[nH]c2ccccc12.C3CCO |
N#Cc1cc(F)ccc1CN1CCOCC1C1CC1 | 1374354 | [N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N#Cc1cc(F)ccc13.N12CCOCC14.C14CC1.C23 |
CNC(=O)Nc1ccc(NC(=O)c2ccc(-n3ccnn3)cc2)cc1 | 1341675 | [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.c19ccc%10cc1.n1%10ccnn1.C45=O.C69=O.CN4.N57.N68 |
Cc1cc(C(=O)N2CCOC(c3cccc(O)c3)C2)n(C)n1 | 1757638 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | Cc1cc5n(C)n1.N14CCOC6C1.c16cccc(O)c1.C45=O |
CCNC(=O)NC1(C(=O)N2CCC(Nc3ccccc3)C2)CCCC1 | 909019 | [C][C][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][C][C][Ring2][Ring1][Ring1] | C18%11CCCC1.N16CCC%10C1.c19ccccc1.C45=O.C6%11=O.CC7.N47.N58.N9%10 |
CCOc1cc(F)ccc1NS(=O)(=O)c1ccc(C(N)=O)cc1 | 761776 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | S4(=O)(=O)c1ccc6cc1.c13cc(F)ccc15.C6(N)=O.CC2.O23.N45 |
COc1cccc(CN2CCOC(Cn3ccnc3)C2)c1 | 1873840 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring1] | c14cccc8c1.N15CCOC7C1.n16ccnc1.CO4.C58.C67 |
COc1cccc(-c2cc(C(=O)N3CCOCC3)on2)c1 | 145107 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][N][=Ring1][=N][=C][Ring2][Ring1][Ring1] | c15cccc7c1.c17cc6on1.N14CCOCC1.C46=O.CO5 |
CC(C)(C)NC(=O)CNS(=O)(=O)c1cccnc1 | 1232297 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | S5(=O)(=O)c1cccnc1.CC3(C)C.C2(=O)C4.N23.N45 |
Cc1ccc(NC(=O)C2COc3ccccc3O2)nc1 | 1585067 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring1] | C16COc2ccccc2O1.Cc1ccc5nc1.C46=O.N45 |
CC#CCN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1 | 1756979 | [C][C][#C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(C#N)cc1.CC#CC2.N234.C14CC1 |
CCC1CCCN(C(=O)CCCNC(=O)c2ccco2)C1 | 643614 | [C][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Ring1] | C17CCCN3C1.C3(=O)CCC5.c16ccco1.C46=O.CC7.N45 |
CN(CCc1cccs1)Cc1ccccc1-n1cccn1 | 1921584 | [C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] | c15ccccc16.c14cccs1.n16cccn1.CN23.C2C4.C35 |
CCc1nc(CSc2nccn2-c2ccc(C)c(C)c2)no1 | 733967 | [C][C][C][=N][C][Branch2][Ring1][Branch2][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][O][Ring2][Ring1][Ring2] | c16ccc(C)c(C)c1.c14nc5no1.c17nccn16.CC4.C35.S37 |
CCOc1ccc(CNC(=O)N(C)C2CCC2)cc1C | 1064275 | [C][C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring2][C][=C][Ring1][S][C] | c16ccc9cc1C.C18CCC1.C34=O.N48C.CC5.O56.C79.N37 |
CCN(C1CCCC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 | 767566 | [C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | S4(=O)(=O)c1ccc2c(c1)CCC(=O)N2.C15CCCC1.N345.CC3 |
CCc1onc(C)c1NC(=O)CCCOc1cccnc1 | 1731931 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16onc(C)c15.C2(=O)CCC3.c14cccnc1.CC6.N25.O34 |
Cc1ccc(N)c(C)c1OCCC(=O)NC(C)C | 744117 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1ccc(N)c(C)c14.C3CC2=O.C5(C)C.O34.N25 |
COc1ccc(CN(C)C(=O)COc2cccc(CO)c2)cc1 | 1316832 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.c16cccc9c1.C3(=O)C4.N37C.CO5.C78.O46.C9O |
Cc1c(C(C)NC(=O)Cn2c(=O)cnc3ccccc32)cnn1C | 377785 | [C][C][=C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=N][N][Ring2][Ring1][=Branch1][C] | n16c(=O)cnc2ccccc21.Cc1c7cnn1C.C4(=O)C6.C57C.N45 |
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