SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cc(F)ccc1S(=O)(=O)n1cnc2ccccc21 | 1594085 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c13cc(F)ccc1S(=O)(=O)n1cnc2ccccc21.CO3 |
Cc1ccc(F)c(C(=O)OC(C)C(=O)N(C)c2ccccc2)c1N | 856792 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][N] | Cc1ccc(F)c7c1N.c16ccccc1.C5(C)C4=O.C37=O.N46C.O35 |
O=C(Cn1nnc(-c2ccccc2)n1)OCC(=O)N1CCCCCC1 | 1085569 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N14CCCCCC1.n16nnc7n1.c17ccccc1.O=C3C6.C5C4=O.O35 |
COc1ccccc1COC(=O)c1cccc(OC)c1F | 1386407 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F] | c16cccc5c1F.c14ccccc17.C26=O.CO4.C37.O23.O5C |
COc1cc(C)c(C)cc1C(O)CCC(=O)NCC(C)C | 1663492 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] | c13cc(C)c(C)cc15.C5(O)CCC2=O.C4C(C)C.CO3.N24 |
COC(=O)Cc1cc(=O)c2c(C)c(Cl)cc(OC)c2[nH]1 | 423276 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][NH1][Ring1][#C] | c15cc(=O)c2c(C)c(Cl)cc4c2[nH]1.C3(=O)C5.CO3.O4C |
Cc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2N)cc1 | 70477 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][S][N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc9cc1.c19nnc8n1N.c17ccco1.C6C4=O.S68.N45.C57 |
CC(C)c1ncc(C(=O)Nc2cccc3cccnc23)c(N)n1 | 1141794 | [C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][N][=N][Ring2][Ring1][Ring2] | c15cccc2cccnc12.c17ncc6c(N)n1.CC7C.C46=O.N45 |
CC(=O)Nc1ccc(C(=O)Nc2cc(C)cc3cccnc23)cc1 | 1074889 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c17cc(C)cc2cccnc12.c16ccc8cc1.CC4=O.C58=O.N46.N57 |
NC(=O)CCCNC(=O)Cn1nc2ccccn2c1=O | 578649 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n15nc2ccccn2c1=O.NC(=O)CCC4.C3(=O)C5.N34 |
COC1CCC(C(=O)NCc2cc(=O)[nH]c(N3CCCC3)n2)CC1 | 308931 | [C][O][C][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][N][C][C][Ring2][Ring1][=Branch1] | c19cc(=O)[nH]c7n1.C15CCC8CC1.N17CCCC1.C48=O.CO5.N46.C69 |
CC(=O)c1cccc(OCC(=O)N(Cc2cccc(C)c2)C2CC2)c1 | 1070230 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch1] | c18cccc5c1.c19cccc(C)c1.C4C3=O.CC8=O.N367.C17CC1.O45.C69 |
COC(=O)C1(N(C)C(=O)c2coc3ccccc23)CCCCC1 | 1324684 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] | c18coc2ccccc12.C167CCCCC1.C47=O.N56C.C58=O.CO4 |
Cc1ccc(C(=O)NCC(=O)Nc2nc(C(C)C)cs2)cc1C | 208181 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc7cc1C.c16nc8cs1.C5C4=O.C37=O.C8(C)C.N35.N46 |
CCn1ccc(C(=O)Nc2cnn(CCc3ccccc3)c2)n1 | 1871861 | [C][C][N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][=N][Ring2][Ring1][Branch1] | n17ccc6n1.c15cnn8c1.c19ccccc1.C46=O.C8C9.CC7.N45 |
Cc1noc(C)c1CN(C)C(C)c1nnnn1-c1ccccc1 | 1039307 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c15.c14nnnn16.c16ccccc1.N23C.C34C.C25 |
CN1CCOCC1C(=O)OC(C1CC1)C(F)(F)F | 1747989 | [C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F] | CN1CCOCC14.C35C(F)(F)F.C24=O.C15CC1.O23 |
CCCCN(Cc1ccc(C)s1)C(=O)C1CCCCO1 | 758302 | [C][C][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][O][Ring1][=Branch1] | c16ccc(C)s1.C15CCCCO1.CCCC3.N234.C25=O.C46 |
CC(=O)Nc1ccc(CC(=O)OCc2ccccn2)cc1 | 413688 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc8cc1.c17ccccn1.C8C3=O.CC4=O.N46.O35.C57 |
Nc1cccc(-c2nc3ccc(Cl)cn3c2CN2CCOCC2)c1 | 422063 | [N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c16nc2ccc(Cl)cn2c15.Nc1cccc6c1.N14CCOCC1.C45 |
CCC(C)(C)C(O)c1cc2c(cc1Cl)NC(=O)C2 | 747298 | [C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C][Ring1][=Branch2] | c13cc2c(cc1Cl)NC(=O)C2.CCC(C)(C)C3O |
CCOc1ccccc1Nc1ncnc(NCc2cccnc2)c1N | 537367 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][N] | c16ncnc7c1N.c14ccccc18.c19cccnc1.CC3.O34.N68.N57.C59 |
COCc1cccc(CNc2ccc(C#N)cn2)c1 | 1639913 | [C][O][C][C][=C][C][=C][C][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][Ring1][S] | c15ccc(C#N)cn1.c16cccc7c1.CO3.C36.C47.N45 |
NC(=O)c1nn(CC(O)COc2ccccc2)c(=O)c2ccccc12 | 576140 | [N][C][=Branch1][C][=O][C][=N][N][Branch1][S][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c15nn6c(=O)c2ccccc12.c14ccccc1.C6C(O)C3.NC5=O.O34 |
Cc1ccnc(NC(=O)Cn2ccc(=O)c3cc(Cl)ccc32)c1 | 515975 | [C][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][N][=C][Ring2][Ring1][=Branch1] | n16ccc(=O)c2cc(Cl)ccc21.Cc1ccnc5c1.C4(=O)C6.N45 |
COc1c(Cl)cccc1NC(=O)C1COCCO1 | 1833911 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][O][Ring1][=Branch1] | c13c4cccc1Cl.C15COCCO1.C25=O.CO3.N24 |
COC(=O)N1CCC(NC(=O)Cc2cccc3cccnc23)CC1 | 784772 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c18cccc2cccnc12.N15CCC7CC1.C6(=O)C8.C45=O.CO4.N67 |
COc1ccc(F)cc1NC(=O)NCc1ccc(C(N)=O)cc1 | 1742969 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c14ccc(F)cc16.c18ccc7cc1.C23=O.C7(N)=O.CO4.N26.N35.C58 |
O=C(c1ccco1)N1CCc2ncnc(-c3ccoc3)c2CC1 | 1518399 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][=N][C][=N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][C][Ring1][S] | N14CCc2ncnc6c2CC1.c15ccco1.c16ccoc1.O=C45 |
Cc1cc(C(=O)NCC2CCC(C)(C)CC2)ccc1S(N)(=O)=O | 1735471 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1cc5ccc1S(N)(=O)=O.C16CCC(C)(C)CC1.C35=O.N34.C46 |
Cn1cc(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)ccc1=O | 1272158 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][N][C][=C][C][Ring2][Ring1][Ring2][=O] | N14CCc2cc(Cl)cc(Cl)c2C1.Cn1cc5ccc1=O.C45=O |
Cc1cc(C(=O)OCCc2ccccc2)c(C)n1Cc1ccccn1 | 1558261 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring1][P][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1cc5c(C)n16.c18ccccc1.c17ccccn1.C35=O.C4C8.O34.C67 |
Cc1cc(CN2CCN(c3ccnc(N(C)C)n3)CC2)ccc1F | 1745308 | [C][C][=C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=Branch2][C][C][Ring1][#C][=C][C][=C][Ring2][Ring1][=Branch1][F] | Cc1cc7ccc1F.N14CCN5CC1.c15ccnc6n1.N6(C)C.C47 |
CCN(C(=O)c1ccc(OCC2CC2)cc1)C1CC1 | 895183 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][O][C][C][C][Ring1][Ring1] | c18ccc5cc1.N367.C38=O.C19CC1.C17CC1.CC6.O45.C49 |
CC(C)(C)NC(=O)c1cccc(NC(=O)NCC(O)c2ccco2)c1 | 1230179 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c19cccc8c1.c1%10ccco1.CC6(C)C.C7C%10O.C39=O.C45=O.N36.N48.N57 |
C=CCNC(=O)c1ccccc1NCC(=O)Nc1ccc(C)c(F)c1 | 385116 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | c17ccc(C)c(F)c1.c18ccccc16.C5C3=O.C=CC4.C28=O.N24.N56.N37 |
NC(=O)c1ccc(C#CCNC(=O)NCc2cccs2)cc1 | 1523358 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc(C#CC5)cc1.c18cccs1.NC7=O.C34=O.N35.N46.C68 |
CCOCC(=O)NCC#CCOc1ccccc1C(N)=O | 1400278 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | c16ccccc18.C7C#CC5.C4C2=O.C8(N)=O.CC3.O34.N27.O56 |
Cc1nccn1-c1ccc(NC(=O)c2cccnc2)cc1F | 1669773 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][F] | c16ccc4cc1F.Cc1nccn16.c15cccnc1.C35=O.N34 |
CCS(=O)(=O)NCCNc1cc(N2CCCC2)ncn1 | 1035431 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O] | c16cc7ncn1.CCS5(=O)=O.N17CCCC1.C3C4.N35.N46 |
N#Cc1cc(F)ccc1NC(=O)NC1CCc2ccccc21 | 1538720 | [N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N4C1CCc2ccccc21.N#Cc1cc(F)ccc15.C34=O.N35 |
COCC1CCCN1C(=O)c1cccc(-c2ccoc2)c1 | 1359206 | [C][O][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c15cccc7c1.C16CCCN13.c17ccoc1.C35=O.CO4.C46 |
COC(=O)c1ccc(CNC(=O)Cc2ccc(C)c(OC)c2)cc1 | 1818054 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c19ccc(C)c5c1.c17ccc8cc1.C4(=O)C9.C37=O.CO3.C68.N46.O5C |
COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C | 291491 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][Branch1][C][C][C] | c16nc2c(c(=O)[nH]c(=O)n2C)n15.C3(=O)C4.C5(C)C.CO3.S46 |
COc1ccccc1SCC(=O)Nc1nc(-c2ccco2)cs1 | 906462 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][#Branch2] | c14ccccc17.c16nc8cs1.c18ccco1.C5C3=O.CO4.S57.N36 |
NC(=O)C1(NC(=O)CCCc2ccc3ccccc3c2)CC1 | 1483525 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | c17ccc2ccccc2c1.C4(=O)CCC7.C156CC1.NC6=O.N45 |
NC(=O)c1c(NC(=O)Cc2ccccc2F)sc2c1CCCC2 | 60454 | [N][C][=Branch1][C][=O][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][=C][Ring1][S][C][C][C][C][Ring1][=Branch1] | c15c4sc2c1CCCC2.c16ccccc1F.C3(=O)C6.NC5=O.N34 |
CC(=O)N1CCC(C(=O)NCc2ccc(C(C)(C)C)cc2)CC1 | 1075458 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | N13CCC6CC1.c17ccc8cc1.C8(C)(C)C.CC3=O.C46=O.N45.C57 |
COC(=O)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1 | 1590617 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][O][Ring2][Ring1][C] | c15c(F)c(F)c(F)c(F)c1F.c16ccc7o1.C36=O.CO3.C47.O45 |
O=C(COCC1CCOC1)c1cccc(Cl)c1 | 702924 | [O][=C][Branch1][O][C][O][C][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.C15CCOC1.O=C4C2.O23.C35 |
NC(=O)C1CC(=O)N(c2cccc(Cl)c2Cl)C1 | 614272 | [N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Ring1][=C] | c14cccc(Cl)c1Cl.C13CC(=O)N4C1.NC3=O |
O=C(Nc1ccccc1)C1(c2ccc(F)cc2)CC1 | 346936 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c16ccc(F)cc1.c14ccccc1.C156CC1.O=C35.N34 |
Cc1ncnc2c1CCN(C(=O)NC1CCCCC1)C2 | 1715101 | [C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C] | Cc1ncnc2c1CCN3C2.C15CCCCC1.C34=O.N45 |
O=C(NCCOc1cccc(F)c1)c1ccnc(-n2ccnc2)c1 | 648204 | [O][=C][Branch1][S][N][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O] | c15cccc(F)c1.c17ccnc8c1.n18ccnc1.O=C37.C6C4.N36.O45 |
NC(=O)c1ccc(NC(=O)Cc2cn3ccsc3n2)cc1Cl | 1110020 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C][Cl] | c16ccc5cc1Cl.c17cn2ccsc2n1.C4(=O)C7.NC6=O.N45 |
CCOC(=O)C1CCOc2cc(F)ccc2C1=O | 847690 | [C][C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | C15CCOc2cc(F)ccc2C1=O.C35=O.CC4.O34 |
O=C(CNc1cccc2ccccc12)N1CCN(C(=O)C2CC2)CC1 | 764203 | [O][=C][Branch1][P][C][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | c16cccc2ccccc12.N13CCN4CC1.O=C3C5.C47=O.C17CC1.N56 |
O=C(NCc1ccc(-c2nc3ccccc3s2)o1)c1cnccn1 | 983590 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][Ring1][=C][C][=C][N][=C][C][=N][Ring1][=Branch1] | c18nc2ccccc2s1.c17ccc8o1.c16cnccn1.O=C46.N45.C57 |
C=CCNC(=O)C1CCN(c2cc(Cl)ccc2C)C1=O | 1515968 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=O] | c16cc(Cl)ccc1C.C15CCN6C1=O.C=CC4.C35=O.N34 |
CS(=O)(=O)c1ccc(NC(=O)CC2CCCCC2)cn1 | 658206 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][S] | CS(=O)(=O)c1ccc4cn1.C15CCCCC1.C3(=O)C5.N34 |
COc1ccc(C(=O)OCC(=O)c2ccccc2)cc1N | 360330 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N] | c15ccc6cc1N.c17ccccc1.C4C7=O.C36=O.CO5.O34 |
Nn1c(SCC(=O)NCc2cccs2)nnc1C(F)(F)F | 70841 | [N][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F] | Nn1c7nnc18.c16cccs1.C5C3=O.C7(F)(F)F.S58.N34.C46 |
COCCn1cc(NCC2CCCCC2)ccc1=O | 486630 | [C][O][C][C][N][C][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Ring1][=C][=O] | n16cc5ccc1=O.C17CCCCC1.C3C6.CO3.N45.C47 |
CCOc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1OCC | 586745 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][O][C][C] | c16ccc9cc17.c1%10ccc(C#N)cc1.C39=O.CC4.O46.N38.C8%10.O57.C5C |
Cc1cc(N)nc(SCC(=O)c2cc(F)ccc2F)n1 | 1221372 | [C][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][Ring1] | Cc1cc(N)nc5n1.c14cc(F)ccc1F.C3C4=O.S35 |
CCOC(=O)C1=C(COC)Nc2ncnn2C1c1ccco1 | 292973 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][O][C][N][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][N][C][=C][C][=C][O][Ring1][Branch1] | C3(=O)C1=C(C5)Nc2ncnn2C1c1ccco1.CC4.O34.O5C |
CC(NC(=O)c1ccc(=O)n(C)c1)c1nc(C(C)(C)C)cs1 | 992288 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2] | c14ccc(=O)n(C)c1.c15nc6cs1.C6(C)(C)C.CC35.C24=O.N23 |
Cc1ccc(CC(=O)N2CCCC(c3nc(C)no3)C2)cn1 | 744779 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][N][C][=N][Ring2][Ring1][Branch1] | Cc1ccc5cn1.N14CCCC6C1.c16nc(C)no1.C5C4=O |
COc1ccc(C(C)=O)c(OCC(=O)Nc2cccc(C)c2)c1 | 1593572 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c15ccc8c6c1.c17cccc(C)c1.C4C3=O.C8(C)=O.CO5.O46.N37 |
CN(Cc1ccc(F)c(F)c1)C(=O)C1COc2ccc(F)cc2C1 | 1381606 | [C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] | C15COc2ccc(F)cc2C1.c16ccc(F)c(F)c1.CN34.C35=O.C46 |
Cc1ccc(N)c(C)c1S(=O)(=O)N(C)C(C)C | 485908 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C] | Cc1ccc(N)c(C)c1S3(=O)=O.N23C.C2(C)C |
CCCN(CCC)C(=O)Cc1noc2c(CC)cc(N)cc12 | 1138583 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][=N][O][C][=C][Branch1][Ring1][C][C][C][=C][Branch1][C][N][C][=C][Ring1][N][Ring1][=Branch2] | c16noc2c7cc(N)cc12.C3(=O)C6.CCC4.N345.C5CC.C7C |
Cc1cccc(N2CCN(C(=O)c3cnccn3)CC2)c1C | 31949 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Ring2][C] | Cc1cccc5c1C.N15CCN4CC1.c16cnccn1.C46=O |
CCC(=O)NCCc1nc(-c2ccccc2)cs1 | 1765827 | [C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] | c15nc6cs1.c16ccccc1.CCC3=O.C4C5.N34 |
COc1ccc(CNC(=O)NCc2cccc(C(N)=O)c2)cc1F | 1892143 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][F] | c15ccc9cc1F.c1%10cccc8c1.C34=O.C8(N)=O.CO5.C69.N36.N47.C7%10 |
CCC1C(=O)NCCN1Cc1cc(=O)oc2cc(C)c(C)cc12 | 1708722 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][Ring1][Branch2] | c15cc(=O)oc2cc(C)c(C)cc12.C14C(=O)NCCN13.CC4.C35 |
O=C(Nc1nnc(C2CCCCC2)s1)c1ccccc1F | 95712 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c14nnc6s1.C16CCCCC1.O=C35.N34 |
COc1ccc(-c2nc3ncccc3c(=O)[nH]2)cc1 | 835277 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=C][Ring1][P] | c15nc2ncccc2c(=O)[nH]1.c14ccc5cc1.CO4 |
CNC(=O)NC(C)(C)C(=O)NCCC1CCCCC1 | 1657931 | [C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1] | C5(C)(C)C4=O.C17CCCCC1.C23=O.C6C7.CN2.N35.N46 |
Clc1ccc(NCc2nnnn2C2CC2)cc1Br | 1313172 | [Cl][C][=C][C][=C][Branch1][#C][N][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][S][Br] | Clc1ccc4cc1Br.c15nnnn16.C16CC1.N34.C35 |
CNC(=O)c1csc(-c2ccc(OC)c(OC)c2)n1 | 202288 | [C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][Ring1][#C] | c17ccc4c5c1.c16csc7n1.C36=O.CN3.O4C.O5C |
CCN(C(=O)C1CCN(C(C)=O)CC1)c1cccc2ccccc12 | 619405 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.C17CCN4CC1.N356.C37=O.C4(C)=O.CC5 |
CCOCc1nc(N)[nH]c(=O)c1Cc1ccc(OC)cc1 | 191609 | [C][C][O][C][C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15nc(N)[nH]c(=O)c16.c17ccc4cc1.CC2.O23.C35.C67.O4C |
COCc1nn(C)c2c1CN(S(=O)(=O)c1cccs1)CC2 | 1097038 | [C][O][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | c15nn(C)c2c1CN4CC2.S4(=O)(=O)c1cccs1.CO3.C35 |
CCN(CC)C(=O)c1ccc(NC(=O)CCc2ccccc2)cc1 | 31797 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c18ccc7cc1.c19ccccc1.C4(=O)CC9.N356.C38=O.CC5.C6C.N47 |
Cc1cccc(C)c1NC(=O)CNCc1cccc2c1OCO2 | 1676591 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1] | c17cccc2c1OCO2.Cc1cccc(C)c16.C3(=O)C4.N36.N45.C57 |
N#CCC(=O)Nc1ncn(Cc2ccccc2Cl)n1 | 41615 | [N][#C][C][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][=N] | c16ccccc1Cl.c14ncn5n1.N#CCC3=O.N34.C56 |
COC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cn1 | 978217 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | C15C(=O)NCCN13.c14ccc(Cl)cn1.C2(=O)C5.C34=O.CO2 |
CCCCC(O)c1cc(Cl)cc2c1NC(=O)C2CC | 799674 | [C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C] | c13cc(Cl)cc2c1NC(=O)C2CC.CCCCC3O |
CCN1CC(C(=O)Nc2cc(C(=O)OC)ccc2Cl)CC1=O | 991763 | [C][C][N][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][Cl][C][C][Ring2][Ring1][Ring1][=O] | c15cc7ccc1Cl.N18CC6CC1=O.C46=O.C37=O.CC8.N45.O3C |
Cc1occc1C(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 | 742600 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C][Ring1][=Branch2] | c15nc2sc3c(c2c(=O)[nH]1)CCC3.Cc1occc14.C4(=O)C5 |
CCN1CCN(C(=O)Cn2nc(C)ccc2=O)CC1 | 592348 | [C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=O][C][C][Ring1][P] | n15nc(C)ccc1=O.N14CCN3CC1.C3(=O)C5.CC4 |
O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc(F)cc1 | 28074 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][NH1][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n15c(=O)[nH]c2ccsc2c1=O.c16ccc(F)cc1.O=C3C5.N34.C46 |
Cc1cccnc1CNS(=O)(=O)c1cn[nH]c1C | 972209 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C] | S3(=O)(=O)c1cn[nH]c1C.Cc1cccnc14.C24.N23 |
Cc1n[nH]c(-c2ccccc2NC(=O)CCOCc2ccccc2)n1 | 806004 | [C][C][=N][NH1][C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | c18ccccc16.Cc1n[nH]c8n1.c17ccccc1.C3(=O)CC4.N36.O45.C57 |
Cc1nn2c(CNC(=O)Cc3c[nH]c4ccccc34)c(C)nc2s1 | 1087427 | [C][C][=N][N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Branch1][C][C][N][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1] | Cc1nn2c7c(C)nc2s1.c18c[nH]c2ccccc12.C5(=O)C8.C67.N56 |
CC1CCCCC1NC(=O)CNc1ccc(F)c(C#N)c1 | 1135285 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2] | c14ccc(F)c(C#N)c1.CC1CCCCC15.C2(=O)C3.N25.N34 |
CC(CN1CCCC1=O)NC(=O)N1CCCC2(CC=CCC2)C1 | 1225882 | [C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][O] | N14CCCC2(CC=CCC2)C1.N16CCCC1=O.CC5C6.C34=O.N35 |
O=C(NCCc1nc[nH]n1)C1(Cc2ccccc2)CCC1 | 1459543 | [O][=C][Branch1][O][N][C][C][C][N][=C][NH1][N][=Ring1][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][O] | c18ccccc1.c16nc[nH]n1.C157CCC1.O=C35.C4C6.N34.C78 |
CCCNC(=O)c1cccc(C(=O)NC2(C(N)=O)CCCCC2)c1 | 1180712 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c18cccc9c1.C167CCCCC1.CCC5.C38=O.C49=O.C7(N)=O.N35.N46 |
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