SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(NC(=O)CNc2ccc3ccccc3c2)n(C)n1 | 1535659 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | c17ccc2ccccc2c1.Cc1cc6n(C)n1.C4(=O)C5.N46.N57 |
Nc1nc(-c2ccncc2)ccc1C(=O)NCc1cccnc1 | 1133573 | [N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Nc1nc7ccc15.c17ccncc1.c16cccnc1.C35=O.N34.C46 |
COc1ccccc1COCC(O)Cn1cnc2sccc2c1=O | 577699 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Branch1][C][O][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O] | n16cnc2sccc2c1=O.c15ccccc17.C4C(O)C6.CO5.C37.O34 |
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1 | 1760910 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.C16CC(=O)N7C1.c17ccc(F)cc1.C46=O.N45 |
Cc1ccc(C(=O)N2CCOCC2)cc1NCc1ccccc1F | 1124970 | [C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1ccc6cc15.c17ccccc1F.N13CCOCC1.C36=O.N45.C47 |
CCCOc1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1Cl | 763368 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][=C][Ring1][P][Cl] | c15ccc6cc1Cl.c17ccc(=O)n(C)n1.CCC4.C37=O.O45.N36 |
Cc1ccc(OCc2nc(C(=O)NCc3ccco3)cs2)c(C)c1 | 469201 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6c(C)c1.c19nc8cs1.c1%10ccco1.C48=O.O56.C59.N47.C7%10 |
COc1ccc2c(ccn2CC(=O)NCc2ccncc2)c1 | 1621916 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c14ccc2c(ccn26)c1.c17ccncc1.C6C3=O.CO4.N35.C57 |
CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1 | 45047 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC1C(=O)Nc2ccccc2N13.c14ccc(F)cc1.C34=O |
CC(=O)NC(C(=O)NCC(=O)Nc1c(C)cc(C)cc1C)C(C)C | 278855 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Branch1][C][C][C] | c17c(C)cc(C)cc1C.C5(C3=O)C(C)C.C6C4=O.CC2=O.N25.N36.N47 |
Cc1nnc(-c2ccccc2C(=O)NC2c3ccccc3CC2O)o1 | 1466690 | [C][C][=N][N][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][O][Ring2][Ring1][Branch2] | N4C1c2ccccc2CC1O.c16ccccc15.Cc1nnc6o1.C45=O |
CCc1ccc(OCCNS(=O)(=O)c2ccc(N)cc2)cc1 | 1602964 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | S6(=O)(=O)c1ccc(N)cc1.c17ccc4cc1.C3C5.CC7.O34.N56 |
COC(=O)Cc1csc(COc2ccccc2Cl)n1 | 711884 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][=C] | c15ccccc1Cl.c16csc7n1.C3(=O)C6.CO3.C47.O45 |
CCn1c(C)cc(C(=O)Nc2ccc(NC(=O)NC(C)C)cc2)c1C | 414374 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1][C] | n1%10c(C)cc9c1C.c17ccc8cc1.C39=O.C45=O.C6(C)C.CC%10.N37.N48.N56 |
Cc1cc(C(=O)NCCc2ccccn2)c2c(=O)[nH]n(C)c2n1 | 434232 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=Branch1][C][=O][NH1][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc5c2c(=O)[nH]n(C)c2n1.c16ccccn1.C35=O.C4C6.N34 |
CC1CCC(NC(=O)CSc2ncc3ccccn23)CC1 | 372058 | [C][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c17ncc2ccccn12.CC1CCC6CC1.C4(=O)C5.N46.S57 |
O=C(Cn1cccnc1=O)N1CCC2(C=Cc3ccccc32)CC1 | 1758010 | [O][=C][Branch1][O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][N][C][C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][=C] | N14CCC2(C=Cc3ccccc32)CC1.n15cccnc1=O.O=C4C5 |
CC(C)(C)c1csc(NC(=O)CNC(=O)c2ccco2)n1 | 1763402 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][P] | c18csc6n1.c17ccco1.CC8(C)C.C3(=O)C5.C47=O.N36.N45 |
CC(C)(C)NC(=O)c1cccc(NC(=O)c2cnn(C(C)(C)C)c2)c1 | 777784 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][=C][Ring2][Ring1][C] | c17cccc6c1.c18cnn9c1.CC5(C)C.C9(C)(C)C.C37=O.C48=O.N35.N46 |
CC(NC(=O)Nc1cnc(-c2ccccc2)nc1)C1CCOCC1 | 1460685 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][C][C][O][C][C][Ring1][=Branch1] | c16cnc8nc1.c18ccccc1.C17CCOCC1.CC57.C34=O.N35.N46 |
O=C(NCc1cc(-c2ccco2)on1)c1ccc(F)c(F)c1 | 359969 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.c16cc7on1.c17ccco1.O=C35.N34.C46 |
COc1cc(C(=O)Nc2ccc(C)c(F)c2)on1 | 1393294 | [C][O][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][O][N][=Ring1][S] | c15ccc(C)c(F)c1.c14cc6on1.C36=O.CO4.N35 |
CC1CCC(n2c(N)cc3ccccc3c2=O)CC1 | 1638859 | [C][C][C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][C] | n14c(N)cc2ccccc2c1=O.CC1CCC4CC1 |
COc1cc(C(=O)Nc2ccncc2)cc(OC)c1OCC(N)=O | 354827 | [C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C][C][Branch1][C][N][=O] | c15cc9cc6c17.c18ccncc1.C4C(N)=O.C39=O.CO5.N38.O6C.O47 |
CCc1cc(N2CCC(CO)CC2)n2nccc2n1 | 1036837 | [C][C][C][C][=C][Branch1][=N][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][P] | c14cc3n2nccc2n1.N13CCC5CC1.CC4.C5O |
CC1Oc2ccccc2N(CCC(=O)OCc2ccccc2F)C1=O | 416668 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][#Branch1][=O] | CC1Oc2ccccc2N(CCC3=O)C1=O.c15ccccc1F.O34.C45 |
Cc1noc(C2CCN(C(=O)c3cccnc3)CC2)n1 | 680648 | [C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | C16CCN4CC1.Cc1noc6n1.c15cccnc1.C45=O |
CCC1(CC)Nc2ccccc2C(=O)N1Cc1ccco1 | 898558 | [C][C][C][Branch1][Ring1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][=C][C][=C][O][Ring1][Branch1] | C145Nc2ccccc2C(=O)N13.c16ccco1.CC4.C5C.C36 |
CC(C)(C)CCC(=O)N1CCN(c2ccc(Cl)cn2)CC1 | 1715706 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | CC(C)(C)CCC3=O.N13CCN4CC1.c14ccc(Cl)cn1 |
CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)NC(C)C | 35082 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c19[nH]c2ccc(F)cc2c18.C39=O.C45=O.C7(C)C.CC6.O36.N48.N57 |
CC1=C(C(=O)OC(C)C)C(c2c(F)cccc2F)NC(=O)N1 | 41200 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] | CC1=C(C3=O)C5NC(=O)N1.c15c(F)cccc1F.C4(C)C.O34 |
Cc1cccc(CCc2nc(C)c(CCO)s2)c1 | 553038 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][C][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][C][C][O][S][Ring1][=Branch2][=C][Ring1][P] | Cc1cccc5c1.c13nc(C)c4s1.C5C3.C4CO |
CCOCc1ccc(C(=O)Nc2ccc(C)cc2C)o1 | 1641641 | [C][C][O][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][O][Ring1][S] | c16ccc(C)cc1C.c18ccc7o1.C37=O.CC4.O45.C58.N36 |
COCCNC(=O)c1ccc(OC(C)C)c(Br)c1 | 178995 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring1][O] | c17ccc5c(Br)c1.C3C6.C27=O.C4(C)C.CO3.N26.O45 |
O=C(NCC(F)(F)F)c1c[nH]cc1-c1ccccc1 | 611965 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14c[nH]cc15.c15ccccc1.C3C(F)(F)F.O=C24.N23 |
CC(c1cccnc1)N1CCOC(CN(C)c2cccnn2)C1 | 1275446 | [C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][Branch1][=C][C][N][Branch1][C][C][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][#C] | N13CCOC6C1.c17cccnc1.c15cccnn1.CC37.N45C.C46 |
Cc1cc(NC(=O)c2ccc3nccnc3c2)no1 | 98022 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][C] | c16ccc2nccnc2c1.Cc1cc5no1.C46=O.N45 |
CS(=O)(=O)NCC(c1ccc(F)cc1)N1CCOCC1 | 622544 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc(F)cc1.N13CCOCC1.CS4(=O)=O.C2C35.N24 |
Cn1c(SCC(=O)NCC2CCCO2)nc2ccccc21 | 182101 | [C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1c7nc2ccccc21.C16CCCO1.C5C3=O.S57.N34.C46 |
COc1cccc(C(=O)N(CCc2cccc(F)c2)C2CC2)c1 | 967369 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | c14cccc7c1.c18cccc(F)c1.C37=O.N356.C5C8.C16CC1.CO4 |
O=C(Cc1c[nH]c2ccccc12)Nc1ccnn1Cc1ccccc1 | 1790496 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16c[nH]c2ccccc12.c14ccnn15.c17ccccc1.O=C3C6.N34.C57 |
CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc3[nH]ncc3c2)CC1 | 985929 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | c16ccc2[nH]ncc2c1.N14CCC7CC1.CC(C)(C)C4=O.C57=O.N56 |
CC1CN(C(=O)c2cc(C3CC3)nc3ccccc23)CC(C)O1 | 1787402 | [C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | c15cc6nc2ccccc12.CC1CN4CC(C)O1.C45=O.C16CC1 |
Cn1nc2n(c1=O)CCN(S(=O)(=O)c1cccc(Cl)c1)C2 | 1384117 | [C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][C] | Cn1nc2n(c1=O)CCN3C2.S3(=O)(=O)c1cccc(Cl)c1 |
O=C(Cc1ccc(F)cc1)N1CCC(CN2CCOCC2)CC1 | 469402 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] | c16ccc(F)cc1.N13CCC5CC1.N14CCOCC1.O=C3C6.C45 |
O=C(c1ccncc1Cl)N1CCC(n2ccnn2)CC1 | 1482066 | [O][=C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][N][C][C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][O] | c14ccncc1Cl.N13CCC5CC1.n15ccnn1.O=C34 |
COCCNC(=O)CN1CCN(C(=O)c2ccc(F)cc2F)CC1 | 731936 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][S] | c18ccc(F)cc1F.N17CCN4CC1.C3(=O)C7.C5C6.C48=O.CO5.N36 |
CC1(C)CS(=O)(=O)N(c2cccc(C(F)(F)F)c2)C1=O | 559184 | [C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][C][=O] | CC1(C)CS(=O)(=O)N4C1=O.c14cccc3c1.C3(F)(F)F |
Oc1cccc(CNCC(c2ccccc2)N2CCOCC2)c1 | 427919 | [O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Oc1cccc6c1.c17ccccc1.N15CCOCC1.C4C57.C36.N34 |
CN(C(=O)c1ccoc1)c1nc2ccccc2s1 | 243488 | [C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c14nc2ccccc2s1.c15ccoc1.CN34.C35=O |
Cc1cc2c(cc1NC(=O)N(Cc1cnn(C)c1)C1CC1)OCCO2 | 1508501 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][Ring1][Ring1][O][C][C][O][Ring2][Ring1][=Branch1] | Cc1cc2c(cc16)OCCO2.c18cnn(C)c1.C34=O.N457.C17CC1.N36.C58 |
CC(Oc1ccc(C#N)cc1)C(=O)Nc1cccnc1N1CCCC1 | 534409 | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c14ccc(C#N)cc1.c16cccnc15.CC3C2=O.N15CCCC1.O34.N26 |
CS(=O)(=O)NCCCNC(=O)c1ccc2c(c1)CCO2 | 600123 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c17ccc2c(c1)CCO2.CS6(=O)=O.C4CC5.C37=O.N46.N35 |
CCNC(=O)CN(C)C(=O)c1ccc(F)cc1N | 1675901 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N] | c16ccc(F)cc1N.C2(=O)C5.N35C.C36=O.CC4.N24 |
Cc1cccc(C(=O)N2CCN(C(=O)c3ccccc3F)CC2)c1C | 245682 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1][C] | Cc1cccc6c1C.N14CCN5CC1.c17ccccc1F.C46=O.C57=O |
CN(Cc1cccnc1)C(=O)CNC(=O)c1cccs1 | 1847636 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c17cccnc1.c16cccs1.C2(=O)C5.CN24.C36=O.C47.N35 |
CCC(=O)N1CCCN(C(=O)Nc2ccc(C(C)=O)c(C)c2)CC1 | 1329889 | [C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | N13CCCN4CC1.c16ccc7c(C)c1.CCC3=O.C45=O.C7(C)=O.N56 |
O=S(=O)(NCc1cnn(-c2ccccc2)c1)c1cccs1 | 372109 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | O=S4(=O)c1cccs1.c15cnn6c1.c16ccccc1.N34.C35 |
Cn1cnnc1-c1ccc(NC(=O)CC2CCCCC2)cc1 | 1117328 | [C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc4cc1.Cn1cnnc16.C15CCCCC1.C3(=O)C5.N34 |
COC(=O)C1CCCN(Cc2cnc(C3CCC3)s2)C1 | 1434610 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][Ring1][=Branch2][C][Ring1][S] | C16CCCN5C1.c17cnc8s1.C18CCC1.C46=O.CO4.C57 |
Cc1nc(-c2cc3c(s2)CCN(C(=O)c2ncoc2C)C3)cs1 | 1324472 | [C][C][=N][C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][Ring1][#C][=C][S][Ring2][Ring1][=Branch1] | c16cc2c(s1)CCN4C2.Cc1nc6cs1.c15ncoc1C.C45=O |
COc1ccccc1CC(=O)NC(C)c1cnn(C)c1C | 1803233 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | c13ccccc15.c16cnn(C)c1C.C5C2=O.C46C.CO3.N24 |
CC(C)(C)C(=O)N1CCC(c2nc(O)cc(-c3ccccn3)n2)CC1 | 224706 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][C][O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1] | c16nc5cc(O)n1.N14CCC6CC1.CC(C)(C)C4=O.c15ccccn1 |
CC1CCCCC1N(C)C(=O)c1nc(N)ccc1Cl | 722182 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl] | c14nc(N)ccc1Cl.CC1CCCCC13.N23C.C24=O |
CCC1CCCC(NC(=O)NCc2ccc(S(N)(=O)=O)cc2)C1 | 1162123 | [C][C][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1] | c18ccc(S(N)(=O)=O)cc1.C17CCCC6C1.C34=O.CC7.N36.N45.C58 |
COc1cc(C#N)ccc1OC(=O)c1csc(-c2ccoc2)n1 | 1198209 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2] | c14cc(C#N)ccc15.c16csc7n1.c17ccoc1.C36=O.CO4.O35 |
O=C(c1ccc[nH]1)N(CCC(F)(F)F)CC1CC1 | 1272610 | [O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Ring1][Ring1] | C3CC(F)(F)F.c15ccc[nH]1.O=C25.N234.C16CC1.C46 |
Cc1nc(C)c(C(=O)N2CCC(CO)CC2)s1 | 496329 | [C][C][=N][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][S][Ring1][S] | Cc1nc(C)c4s1.N13CCC5CC1.C34=O.C5O |
CCC1CN(CC(=O)N2CCCCC2)c2ccccc2S1 | 281711 | [C][C][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | C15CN4c2ccccc2S1.N13CCCCC1.C4C3=O.CC5 |
CC(C)CC(=O)NCCN1CCN(C(=O)c2cccs2)CC1 | 593935 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | N16CCN4CC1.CC(C)CC3=O.c17cccs1.C5C6.C47=O.N35 |
CN(C)C(=O)c1cc(NCCc2cccs2)ccc1F | 1557106 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=C][F] | c16cc5ccc1F.c17cccs1.CN3C.C36=O.C4C7.N45 |
COC(=O)c1ccc(Cn2c(=O)oc3ccccc32)o1 | 153541 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][Ring1][S] | n16c(=O)oc2ccccc21.c15ccc7o1.C45=O.CO4.C67 |
CC(C)(C)c1nc(CNC(=O)Cc2c(F)cccc2F)no1 | 1300863 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][O][Ring2][Ring1][C] | c17c(F)cccc1F.c15nc6no1.CC5(C)C.C3(=O)C7.C46.N34 |
CC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2O)cc1 | 1041225 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Ring1] | c16cc(Cl)ccc1O.c17ccc5cc1.C4C3=O.CC7=O.O45.N36 |
CCn1ccc(C(=O)N2CCCC(CCC(=O)N(C)C)C2)cc1=O | 1916613 | [C][C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][=N][=C][C][Ring2][Ring1][Branch1][=O] | n16ccc5cc1=O.N13CCCC7C1.C7CC4=O.C35=O.N4(C)C.CC6 |
CCC(=O)Nc1cc(Cl)ccc1C(=O)N1CCC(NC(C)=O)C1 | 761213 | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=Branch2] | c15cc(Cl)ccc17.N13CCC6C1.CCC2=O.C37=O.C4(C)=O.N25.N46 |
C=CCCOC(C)C(=O)Nc1sc(CC)cc1C#N | 1688066 | [C][=C][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][S][C][Branch1][Ring1][C][C][=C][C][=Ring1][#Branch1][C][#N] | c15sc6cc1C#N.C4(C)C2=O.C=CCC3.O34.N25.C6C |
CC1(C(=O)NC(Cn2cncn2)c2ccccc2)CC1(Cl)Cl | 988993 | [C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][Branch1][C][Cl][Cl] | CC15CC1(Cl)Cl.c17ccccc1.n16cncn1.C47C6.C35=O.N34 |
Cc1nc2cc(C3NCCNC3=O)ccc2n1C1CC1 | 1117169 | [C][C][=N][C][=C][C][Branch1][#Branch2][C][N][C][C][N][C][Ring1][=Branch1][=O][=C][C][=C][Ring1][=N][N][Ring1][S][C][C][C][Ring1][Ring1] | Cc1nc2cc5ccc2n14.C15NCCNC1=O.C14CC1 |
COc1cccc(C(=O)NCC(=O)N2CCCC2c2ccco2)c1 | 1543239 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c15cccc7c1.N14CCCC18.c18ccco1.C6C4=O.C37=O.CO5.N36 |
Nc1ccc2c(c1)CC(=O)N2CC(=O)N1CCCC1 | 461840 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Nc1ccc2c(c1)CC(=O)N2CC3=O.N13CCCC1 |
COC(=O)c1cnc2sc3ccccc3n2c1=O | 338309 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Ring1][=N][=O] | c15cnc2sc3ccccc3n2c1=O.C45=O.CO4 |
CNC(=O)c1ccc(CN2Cc3ccccc3CC2C(=O)OC)cc1 | 1922522 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=C][Ring2][Ring1][Branch1] | N16Cc2ccccc2CC17.c18ccc9cc1.C58=O.C47=O.CN5.C69.O4C |
Cc1cccc(OCC(=O)NC2CCCCNC2=O)c1 | 532583 | [C][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1] | C16CCCCNC1=O.Cc1cccc5c1.C4C3=O.O45.N36 |
CCOC(=O)c1cnn(-c2cccc(N3CCCCC3=O)c2)c1 | 1750142 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][=Ring2][Ring1][C] | c17cccc8c1.N18CCCCC1=O.c16cnn7c1.C46=O.CC5.O45 |
COC(=O)c1cc(-c2ccc(Cl)cc2)nc(N2CCOCC2)n1 | 1259894 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c15cc6nc4n1.c16ccc(Cl)cc1.N14CCOCC1.C35=O.CO3 |
Cc1cc(N2CCC(Sc3nncc4ccccc34)C2=O)n(C)n1 | 1563146 | [C][C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][S][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S][=O][N][Branch1][C][C][N][=Ring2][Ring1][#Branch1] | c16nncc2ccccc12.Cc1cc5n(C)n1.N15CCC7C1=O.S67 |
COc1ccccc1OCCC(=O)N(C)c1cccc(C)c1C | 1895626 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c16cccc(C)c1C.c14ccccc15.C3CC2=O.N26C.CO4.O35 |
CC(=O)NC(C)(C)c1noc(CCN(Cc2ccccc2)C(C)=O)n1 | 1874859 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][=N][Ring2][Ring1][C] | c18noc9n1.c1%10ccccc1.C58(C)C.CC3=O.C9C6.N467.C4(C)=O.N35.C7%10 |
O=C(NCc1nc(-c2ccccc2)no1)c1cc(=O)[nH]c2ccccc12 | 125995 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15cc(=O)[nH]c2ccccc12.c16nc7no1.c17ccccc1.O=C35.N34.C46 |
CN(CCC(F)(F)F)C(=O)Nc1cccc(N2CCNC2=O)c1 | 1574841 | [C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N] | c16cccc7c1.C5CC(F)(F)F.N17CCNC1=O.CN35.C34=O.N46 |
Cc1cc(C(=O)Cn2nnc(-c3cccc(F)c3)n2)c(C)n1C | 151249 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C] | Cc1cc4c(C)n1C.c16cccc(F)c1.n15nnc6n1.C4(=O)C5 |
CCOCCC(=O)NCc1ccc(OC)c(O)c1 | 1135911 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2] | c17ccc5c(O)c1.C4CC2=O.CC3.O34.N26.C67.O5C |
O=C(CNC(=O)c1ccsc1)Nc1cnn(Cc2ccccn2)c1 | 812113 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][N] | c16cnn8c1.c19ccccn1.c17ccsc1.O=C3C5.C47=O.N45.N36.C89 |
Cc1ccc2c(c1)CNCC2C(=O)N1CCOCC1 | 1256284 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ccc2c(c1)CNCC2C3=O.N13CCOCC1 |
Cc1csc(CCCNC(=O)N(C2CC2)C(C)C(C)C)n1 | 1291473 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | Cc1csc8n1.C6(C)C(C)C.C8CC5.C34=O.N467.C17CC1.N35 |
CCn1nc(C)cc1C(=O)Nc1cc(-c2ccccc2F)no1 | 995447 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][Ring1][N] | n16nc(C)cc15.c17ccccc1F.c14cc7no1.C35=O.CC6.N34 |
CC1CC(C(=O)CSc2ncn[nH]2)C(C)N1c1cccc(F)c1 | 513123 | [C][C][C][C][Branch1][=C][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][Branch1][C][C][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | CC1CC5C(C)N14.c14cccc(F)c1.c16ncn[nH]1.C5(=O)C3.S36 |
CC(=O)c1cccc(OS(=O)(=O)c2cccnc2)c1 | 635886 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][S] | O3S(=O)(=O)c1cccnc1.c14cccc3c1.CC4=O |
COC(=O)c1n[nH]c(N)c1-c1cccc(Cl)c1 | 1645768 | [C][O][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13n[nH]c(N)c14.c14cccc(Cl)c1.C23=O.CO2 |
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