SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCn1nnc2cc(C(=O)Nc3ncccc3C)ccc21 | 236281 | [C][C][N][N][=N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | n17nnc2cc6ccc21.c15ncccc1C.C46=O.CC7.N45 |
CCOCCCC(=O)NCc1cn2cc(Br)ccc2n1 | 657843 | [C][C][O][C][C][C][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c17cn2cc(Br)ccc2n1.C5CCC3=O.CC4.O45.N36.C67 |
COC(=O)c1ccccc1C(=O)Oc1nc(C)cc(C)c1C#N | 67003 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N] | c14nc(C)cc(C)c1C#N.c15ccccc16.C25=O.C36=O.CO2.O34 |
CCC(=O)Nc1ccc(O)c(C(=O)NCc2ccc(C)s2)c1 | 744369 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][P] | c16ccc(O)c7c1.c18ccc(C)s1.CCC3=O.C47=O.N36.N45.C58 |
c1ccc(OCCN2CCN(c3ncnc4[nH]ccc34)CC2)cc1 | 1158744 | [C][=C][C][=C][Branch2][Ring1][O][O][C][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | c18ncnc2[nH]ccc12.N17CCN8CC1.c1ccc6cc1.C5C7.O56 |
O=C(Cc1csc(-c2ccoc2)n1)N1CCC(n2ccnn2)CC1 | 1482069 | [O][=C][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][O] | N13CCC5CC1.c14csc6n1.c16ccoc1.n15ccnn1.O=C3C4 |
CC(Oc1cccc(OCc2nccs2)c1)C(N)=O | 1465647 | [C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=N][C][Branch1][C][N][=O] | c15cccc6c1.CC3C(N)=O.c17nccs1.O35.O46.C47 |
COc1ccc(-c2nc(NC(=O)C3CC3C)n[nH]2)cc1 | 962247 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=N][NH1][Ring1][N][C][=C][Ring2][Ring1][C] | c15ccc8cc1.c18nc6n[nH]1.C17CC1C.C47=O.CO5.N46 |
CCCC(C)NC(=O)C(C)Sc1nnc(N2CCOCC2)n1C | 447176 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][O][C] | c17nnc6n1C.N16CCOCC1.CCCC4C.C3(=O)C5C.N34.S57 |
Cc1cc(C)n2nc(CNC(=O)Nc3ccc(F)cc3)nc2n1 | 1600385 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][P][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n2nc8nc2n1.c17ccc(F)cc1.C45=O.C68.N46.N57 |
CC(C)[S+]([O-])c1ccc(C(=O)Nc2nccs2)cc1 | 1176965 | [C][C][Branch1][C][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | CC(C)[S+]([O-])c1ccc5cc1.c14nccs1.C35=O.N34 |
Cc1noc(CNC(=O)c2ccc(Cl)cc2O)n1 | 604818 | [C][C][=N][O][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][=N][Ring1][P] | c15ccc(Cl)cc1O.Cc1noc6n1.C35=O.C46.N34 |
Cc1cc(C)c(NC(=O)c2onc(C#N)c2N)c(C)c1 | 1142039 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][Ring1][C][#N][C][=Ring1][#Branch1][N][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c4c(C)c1.c15onc(C#N)c1N.C35=O.N34 |
CCc1cc(C#N)c(NC(=O)CCc2c(C)nn(C)c2C)s1 | 1720523 | [C][C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][S][Ring2][Ring1][Ring2] | c15cc(C#N)c4s1.c16c(C)nn(C)c1C.C3(=O)CC6.CC5.N34 |
Cc1ccc(C)c(S(=O)(=O)NCc2nc(C)cs2)c1 | 655973 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c(S4(=O)=O)c1.c15nc(C)cs1.N34.C35 |
O=C(CCCc1ccccc1)NCc1nc(-c2cccs2)no1 | 373166 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | O=C3CCC6.c16ccccc1.c15nc7no1.c17cccs1.N34.C45 |
CC(C)(C)NC(=O)C1CC(=O)N(c2cccc(F)c2)C1 | 456271 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c16cccc(F)c1.CC4(C)C.C35=O.N34 |
Cc1ocnc1CNC(=O)Nc1ccccc1C(F)(F)F | 1386191 | [C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c15ccccc17.Cc1ocnc16.C7(F)(F)F.C23=O.C46.N24.N35 |
CC(=O)c1cccc(OCC(=O)NC(C)c2ccc(C)c(F)c2)c1 | 1306788 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c18ccc(C)c(F)c1.c17cccc5c1.C4C3=O.CC7=O.C68C.O45.N36 |
CCc1ccc(C2COCCN2Cc2ccc(C(=O)N(C)C)[nH]2)o1 | 1444001 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][NH1][Ring1][#Branch2][O][Ring2][Ring1][=Branch1] | C18COCCN14.c16ccc8o1.c17ccc5[nH]1.C35=O.N3(C)C.CC6.C47 |
Cc1cccc(C)c1NCC(=O)Nc1c(C)n[nH]c1C | 1045543 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C] | Cc1cccc(C)c14.c15c(C)n[nH]c1C.C3C2=O.N34.N25 |
O=C(COc1ccc2c(c1)CCC(=O)N2)NCCC1CCCC1 | 436627 | [O][=C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][N][C][C][C][C][C][C][C][Ring1][Branch1] | c15ccc2c(c1)CCC(=O)N2.C17CCCC1.O=C3C4.C6C7.O45.N36 |
Cc1ccnc(NC(=O)Cc2ccc(Br)cc2)n1 | 1764747 | [C][C][=C][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][P] | Cc1ccnc4n1.c15ccc(Br)cc1.C3(=O)C5.N34 |
O=C(Nc1ccccc1C(F)(F)F)C1CCOCC1 | 827386 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][O][C][C][Ring1][=Branch1] | c13ccccc15.C14CCOCC1.C5(F)(F)F.O=C24.N23 |
Cc1ccc(-n2nc(C(=O)NCC(=O)NC3CC3)c3c2CCC3)cc1 | 1092250 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][#C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2] | n19nc8c2c1CCC2.Cc1ccc9cc1.C6C5=O.C48=O.C17CC1.N46.N57 |
COCCCNC(=O)c1ccc2c(c1)nc1n2CCOC1 | 350550 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)nc1n2CCOC1.C4CC5.C36=O.CO4.N35 |
Cc1nsc(NC(=O)c2nc(C)oc2-c2ccccc2)n1 | 1562793 | [C][C][=N][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c15nc(C)oc16.Cc1nsc4n1.c16ccccc1.C35=O.N34 |
CCOC(=O)C1CCN(C(=O)c2ccc3[nH]cnc3c2)CC1 | 631600 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][P] | c18ccc2[nH]cnc2c1.C17CCN5CC1.C47=O.C58=O.CC6.O46 |
Cc1ccc2c(c1)nc(C(=O)Nc1cccc(C#N)c1)n2C | 1099612 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Ring1][P][C] | Cc1ccc2c(c1)nc5n2C.c14cccc(C#N)c1.C35=O.N34 |
CCOc1ccc(CC(=O)N2CCC(O)CC2)cc1Cl | 1583505 | [C][C][O][C][=C][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][S][Cl] | c15ccc6cc1Cl.N13CCC(O)CC1.C6C3=O.CC4.O45 |
CC(Sc1nc2ccccc2[nH]1)C(=O)Nc1cccc(C#N)c1 | 98537 | [C][C][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c16nc2ccccc2[nH]1.c15cccc(C#N)c1.CC4C3=O.S46.N35 |
COC1CN(C(=O)c2ccnnc2)C2CCCOC12 | 1489388 | [C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C][C][C][O][C][Ring1][P][Ring1][=Branch1] | C14CN3C2CCCOC12.c15ccnnc1.C35=O.CO4 |
CC1CC1CNC(=O)Cc1cc(Cl)c2c(c1)OCCO2 | 428701 | [C][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c16cc(Cl)c2c(c1)OCCO2.CC1CC15.C3(=O)C6.C45.N34 |
Cc1nc2ccc(NC(=O)c3cnn(-c4ccccc4)n3)cc2o1 | 1060672 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] | Cc1nc2ccc6cc2o1.c17cnn8n1.c18ccccc1.C57=O.N56 |
Cc1noc(C)c1CCC(=O)Nc1cccc(Cl)c1F | 1801574 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | c13cccc(Cl)c1F.Cc1noc(C)c14.C4CC2=O.N23 |
CCc1ccc(-c2ccn(C(C)C)c(=O)c2C#N)cc1 | 706002 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][#N][C][=C][Ring2][Ring1][C] | c15ccn3c(=O)c1C#N.c14ccc5cc1.C3(C)C.CC4 |
O=C(NCC(=O)N1CCc2ccccc21)NCc1ccc(F)cc1 | 268118 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N15CCc2ccccc21.c18ccc(F)cc1.C6C5=O.O=C34.N36.N47.C78 |
CC(C)(C)N(CC(=O)Nc1ccc(F)cc1)C(=O)C1CCOC1 | 1476921 | [C][C][Branch1][C][C][Branch1][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1] | c16ccc(F)cc1.C17CCOC1.CC4(C)C.C5C2=O.N345.C37=O.N26 |
O=C(CN1C(=O)CNc2ccccc21)Nc1ccccc1 | 795111 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C3CN1C(=O)CNc2ccccc21.c14ccccc1.N34 |
O=C1CCCc2cc(OCCCOCC(F)(F)F)ccc21 | 1826603 | [O][=C][C][C][C][C][=C][C][Branch1][#C][O][C][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | O=C1CCCc2cc6ccc21.C5C(F)(F)F.C3CC4.O36.O45 |
COc1ccc(-c2nccc(N)n2)cc1C(C)(C)C | 974673 | [C][O][C][=C][C][=C][Branch1][N][C][=N][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C] | c13ccc5cc14.c15nccc(N)n1.C4(C)(C)C.CO3 |
CCOc1ccc(OCC)c(NC(=O)C(C)C)c1 | 585363 | [C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][#C] | c15ccc6c7c1.C2(=O)C(C)C.CC3.O35.O46.C4C.N27 |
Cc1cnc2c(c1SCc1ccccc1)c(=O)n(C)c(=O)n2C | 283333 | [C][C][=C][N][=C][C][=Branch1][=C][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C] | Cc1cnc2c(c15)c(=O)n(C)c(=O)n2C.c14ccccc1.S35.C34 |
CCCc1nnc(NC(=O)NCc2ccc(OC)cc2OC)s1 | 630428 | [C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][S][Ring2][Ring1][Ring2] | c1%10ccc5cc16.c19nnc8s1.CCC9.C34=O.N38.N47.C7%10.O5C.O6C |
Cc1cc(C(=O)NCc2nnc3n2CCC3)c(C)s1 | 528823 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Branch1][C][C][S][Ring2][Ring1][C] | c17nnc2n1CCC2.Cc1cc6c(C)s1.C46=O.N45.C57 |
COc1cccc(CN(CC2CCCO2)C(=O)Nc2ccccc2)c1 | 130510 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c15cccc%10c1.c18ccccc1.C19CCCO1.N367.C34=O.CO5.C6%10.C79.N48 |
CCOc1ncccc1C(=O)NCc1c(CC)noc1CC | 1302691 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][C][=N][O][C][=Ring1][#Branch1][C][C] | c14ncccc16.c19c7noc18.C26=O.CC3.O34.N25.C59.C7C.C8C |
O=C(c1cccs1)N(Cc1ccccc1)Cc1ccco1 | 16914 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c17ccccc1.c15cccs1.c16ccco1.O=C25.N234.C37.C46 |
CCOc1ccccc1NC(=O)C(C)Sc1ccc(N)cn1 | 320622 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1] | c14ccccc16.c17ccc(N)cn1.C2(=O)C5C.CC3.O34.N26.S57 |
CCOc1ccc(CN(C)C(=O)Nc2c(C)noc2C)cc1 | 1850413 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | c16ccc9cc1.c18c(C)noc1C.N37C.C34=O.CC5.O56.C79.N48 |
CC(C)C(=O)NCCNC(=O)CCc1cccc(Cl)c1Cl | 419132 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c16cccc(Cl)c1Cl.CC(C)C2=O.C3(=O)CC6.C4C5.N24.N35 |
CC(OC(=O)CCSc1ccccc1F)C(N)=O | 287606 | [C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][N][=O] | c15ccccc1F.CC3C(N)=O.C2(=O)CC4.O23.S45 |
C#CCNC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O | 151650 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | n15cnc2c(cnn26)c1=O.c16ccccc1.C3(=O)C5.C#CC4.N34 |
O=C1COc2cc(C(=O)N3CCC(O)(C(F)(F)F)C3)ccc2N1 | 1175791 | [O][=C][C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][=Branch1] | O=C1COc2cc5ccc2N1.N14CCC6(O)C1.C6(F)(F)F.C45=O |
O=C(COc1ccc(F)cc1)Nc1c(F)cccc1F | 30518 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.c14ccc(F)cc1.O=C2C3.O34.N25 |
CC(C)n1nccc1NC(=O)c1ccc(-n2cccn2)c(F)c1 | 945511 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] | c15ccc7c(F)c1.n16nccc14.n17cccn1.CC6C.C35=O.N34 |
NC(=O)c1ccnc(N2CC3C4CCC(C4)C3C2)c1 | 978127 | [N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][#Branch2][=C][Ring1][S] | N15CC2C3CCC(C3)C2C1.c16ccnc5c1.NC6=O |
O=C(CCCNC(=O)c1cc2sccn2c1)Nc1ccccc1 | 1170569 | [O][=C][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cc2sccn2c1.O=C3CCC5.c16ccccc1.C47=O.N45.N36 |
Cc1nonc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl | 828793 | [C][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][Cl] | c15cc(S3(=O)=O)ccc1Cl.Cc1nonc14.C25=O.N3(C)C.N24 |
Cc1ccc(C(C)NC(=O)Cn2c(C)c(C)sc2=O)s1 | 663710 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O][S][Ring2][Ring1][Ring1] | n15c(C)c(C)sc1=O.Cc1ccc6s1.C3(=O)C5.C46C.N34 |
CCCCNC(=O)C(C)Nc1cccc(NC(C)=O)c1C | 391841 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C] | c16cccc7c1C.C2(=O)C5C.CCCC4.C3(C)=O.N24.N56.N37 |
CNC(=O)NCCc1ccc(OC(F)(F)F)cc1 | 1655194 | [C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c16ccc4cc1.O4C(F)(F)F.C23=O.C5C6.CN2.N35 |
CC(=O)c1cccc(NC(=O)c2c(-c3ccc(F)cc3)noc2C)c1 | 341680 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][C][=Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c16cccc5c1.c17c8noc1C.c18ccc(F)cc1.CC6=O.C47=O.N45 |
Cc1ccc2nc(NC(=O)CSc3cc(C)ncn3)sc2c1 | 219853 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][S][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2nc6sc2c1.c17cc(C)ncn1.C4(=O)C5.N46.S57 |
COc1ccc(C2(C(=O)N3CCN(C(C)=O)CC3)CCCCC2)cc1 | 1694155 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][C][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c16ccc8cc1.C178CCCCC1.N14CCN5CC1.C47=O.C5(C)=O.CO6 |
O=C(c1cccc(F)c1)N1CCN(Cc2ccccn2)CC1 | 315354 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | c15cccc(F)c1.N13CCN4CC1.c16ccccn1.O=C35.C46 |
Cn1cnnc1Sc1ccccc1NC(=O)c1cc(F)cc(F)c1 | 1056129 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c14cc(F)cc(F)c1.c16ccccc13.Cn1cnnc15.C24=O.S56.N23 |
O=C(NCC1(O)CCOCC1)c1cccc(F)c1 | 1148124 | [O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C15(O)CCOCC1.c14cccc(F)c1.O=C24.N23.C35 |
COc1ccc(CNC(=O)c2sccc2C)cc1OC | 1592655 | [C][O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][S][O][C] | c14ccc8cc15.c17sccc1C.C37=O.CO4.C68.N36.O5C |
COC(=O)c1cc(O)n(-c2cc(Cl)cc(Cl)c2)n1 | 6194 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring1][=C] | c15cc(Cl)cc(Cl)c1.c14cc(O)n5n1.C34=O.CO3 |
O=C(c1ccccn1)N1CCCC(c2nnc3n2CCCCC3)C1 | 1629440 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Ring1][S] | c16nnc2n1CCCCC2.N14CCCC6C1.c15ccccn1.O=C45 |
CN(Cc1ccccc1)c1ncccc1CNC(=O)C1CNC(=O)C1 | 914209 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1] | c15ncccc18.c17ccccc1.C16CNC(=O)C1.CN35.C26=O.C37.C48.N24 |
COc1ccccc1N1CCN(c2nc(CO)cs2)C(C)C1 | 1473360 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=N][C][Branch1][Ring1][C][O][=C][S][Ring1][#Branch1][C][Branch1][C][C][C][Ring1][=C] | N15CCN4C(C)C1.c13ccccc15.c14nc6cs1.CO3.C6O |
CCc1ncc(C(=O)NCc2cccc(N3CCCCC3=O)c2)s1 | 866794 | [C][C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring1][=N][S][Ring2][Ring1][=Branch1] | c18cccc9c1.N19CCCCC1=O.c17ncc6s1.C46=O.CC7.N45.C58 |
Cc1cc(C(=O)Nc2ccc(Cl)cc2OCC(F)(F)F)on1 | 969070 | [C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][O][N][=Ring2][Ring1][Branch1] | c16ccc(Cl)cc15.Cc1cc7on1.C4C(F)(F)F.C37=O.N36.O45 |
CCCCN(CC(N)=O)C(=O)Cc1cccc(O)c1 | 574600 | [C][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c15cccc(O)c1.CCCC3.C4C(N)=O.C2(=O)C5.N234 |
O=C(CCNc1ncnc2[nH]cnc12)NCCN1CCOCC1 | 335847 | [O][=C][Branch1][P][C][C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c17ncnc2[nH]cnc12.N16CCOCC1.O=C3CC4.C5C6.N47.N35 |
COC(=O)c1cccc(C(=O)NCCc2ncc(C)s2)c1 | 1062816 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][P] | c16cccc7c1.c18ncc(C)s1.C36=O.C47=O.C5C8.CO3.N45 |
Cc1[nH]ncc1S(=O)(=O)N1CCN(CC(F)(F)C(F)F)CC1 | 1225270 | [C][C][NH1][N][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][C][Ring1][=N] | Cc1[nH]ncc1S3(=O)=O.N13CCN2CC1.C2C(F)(F)C(F)F |
Cc1nc2cc(C(=O)Nc3nncs3)ccc2[nH]1 | 524236 | [C][C][=N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=C][NH1][Ring1][P] | Cc1nc2cc6ccc2[nH]1.c15nncs1.C46=O.N45 |
Cc1ccncc1NC(=O)NC(C(N)=O)C(C)(C)C | 1362259 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C] | C4(C(N)=O)C(C)(C)C.Cc1ccncc15.C23=O.N25.N34 |
COc1ccc(C(C)C)cc1C(=O)Cn1cc(N)cn1 | 1117552 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1] | c12ccc5cc13.n14cc(N)cn1.C3(=O)C4.C5(C)C.CO2 |
C=CCN(Cc1cccs1)C(=O)c1ccc(C(=O)N(C)C)cc1 | 1709684 | [C][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O] | c16ccc7cc1.c18cccs1.C=CC4.N245.C26=O.C37=O.N3(C)C.C58 |
COc1ccc(NC(=O)c2onc(C#N)c2N)cc1OC | 1711392 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][Ring1][C][#N][C][=Ring1][#Branch1][N][C][=C][Ring1][P][O][C] | c14ccc6cc15.c17onc(C#N)c1N.C37=O.CO4.N36.O5C |
O=C(NCCNc1cnccn1)c1ccc(Cl)cc1 | 477266 | [O][=C][Branch1][=N][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.c15cnccn1.O=C26.C3C4.N23.N45 |
O=C(NCc1nnc2n1CCCCC2)c1ccc2cc[nH]c2c1 | 579783 | [O][=C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16nnc2n1CCCCC2.c15ccc2cc[nH]c2c1.O=C35.N34.C46 |
CN(CCc1ccccn1)C(=O)Cc1csc(N2CCCC2=O)n1 | 740411 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][O] | c15ccccn1.c16csc7n1.N17CCCC1=O.C3(=O)C6.CN34.C4C5 |
CCN(CC)C(=O)CCC(=O)Nc1ccc(Cl)c(NC(C)=O)c1 | 1297114 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O] | c17ccc(Cl)c8c1.C2(=O)CCC3=O.N256.C4(C)=O.CC5.C6C.N37.N48 |
CCn1c(C2CCCN(c3ncccc3C(N)=O)C2)nn(C)c1=O | 918771 | [C][C][N][C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#C][=N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | n16c7nn(C)c1=O.C17CCCN4C1.c14ncccc15.C5(N)=O.CC6 |
Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc21 | 182099 | [C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | Cn1c6nc2ccccc21.c15cccc(C#N)c1.C4C3=O.S46.N35 |
Cc1oc(C(=O)NC(C)(C)c2ccc(F)cc2)cc1S(N)(=O)=O | 1314718 | [C][C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Ring2][Ring1][C][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1oc5cc1S(N)(=O)=O.c16ccc(F)cc1.C46(C)C.C35=O.N34 |
Cc1sc2ncn(Cc3cccc(F)c3)c(=O)c2c1C | 11744 | [C][C][S][C][N][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][#C][C][=Ring2][Ring1][C][C] | Cc1sc2ncn4c(=O)c2c1C.c15cccc(F)c1.C45 |
O=C(Nc1ccc(N2CCNC2=O)cc1)C1CCCCC1 | 528476 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1] | c14ccc6cc1.N16CCNC1=O.C15CCCCC1.O=C35.N34 |
O=C(NCc1ccccn1)Nc1cc(-c2ccccc2)on1 | 1103833 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | c17ccccn1.c16cc8on1.c18ccccc1.O=C34.N35.C57.N46 |
Cc1n[nH]c(C)c1NC(=O)CSc1nccn1C | 827272 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C] | Cc1n[nH]c(C)c14.c15nccn1C.C2(=O)C3.N24.S35 |
Cc1cc(NC(=O)COC(=O)c2cc(F)cc(F)c2)no1 | 1777034 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][O][Ring2][Ring1][Ring2] | c17cc(F)cc(F)c1.Cc1cc6no1.C4(=O)C5.C37=O.N46.O35 |
CC1CCCCN1C(=O)CN1CCN(c2nccn3cnnc23)CC1 | 1103242 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][#C] | c16nccn2cnnc12.CC1CCCCN14.N15CCN6CC1.C4(=O)C5 |
O=C(NCc1cc2ccccn2n1)c1cc2ccccc2oc1=O | 1524440 | [O][=C][Branch1][S][N][C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c15cc2ccccc2oc1=O.c16cc2ccccn2n1.O=C35.N34.C46 |
CCOC(=O)CCC(C)NC(=O)C1(C)CCCO1 | 1362816 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][O][Ring1][=Branch1] | C2(=O)CCC5C.C16(C)CCCO1.C36=O.CC4.O24.N35 |
COCCN(Cc1ccccc1Cl)C(=O)c1cc(C(C)=O)n[nH]1 | 1559375 | [C][O][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=N][NH1][Ring1][Branch2] | c18ccccc1Cl.c16cc7n[nH]1.C3C4.N245.C26=O.C7(C)=O.CO3.C58 |
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