SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCc1cccc(NC(=O)COC(=O)c2cccnc2N)c1 | 244827 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring2] | c18cccc6c1.c17cccnc1N.C4(=O)C5.C37=O.CC8.N46.O35 |
CCCn1c(C)nnc1SCc1ccccc1C(=O)OC | 1344796 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | n15c7nnc1C.c16ccccc14.CCC5.C24=O.S37.C36.O2C |
CN(Cc1ccc(C#N)cc1)C(=O)CCC1CCCC1 | 517746 | [C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1] | c15ccc(C#N)cc1.C2(=O)CC4.C14CCCC1.CN23.C35 |
CS(=O)(=O)c1nc(-c2ccccc2F)n(CC(N)=O)n1 | 97333 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][=Ring1][S] | CS(=O)(=O)c1nc4n3n1.c14ccccc1F.C3C(N)=O |
CNc1cc(C(=O)Nc2cccc(C#N)c2)ccn1 | 722479 | [C][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][C][=N][Ring1][P] | c15cccc(C#N)c1.c14cc6ccn1.C36=O.CN4.N35 |
COc1ccc(C(=O)Nc2ccnc(C3CCCC3)n2)c(F)c1 | 1487026 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] | c15ccc7c(F)c1.c16ccnc8n1.C18CCCC1.C47=O.CO5.N46 |
COC(=O)Nc1ccc(OC(=O)CCc2ccccc2)cc1 | 1665413 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc6cc1.c18ccccc1.C4(=O)CC8.C35=O.CO3.N57.O46 |
CCCNC(=O)NCC(O)c1ccccc1OC | 555868 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c17ccccc14.C6C7O.CCC5.C23=O.N25.N36.O4C |
Nc1c[nH]nc1C(=O)NCc1ccc(F)cc1F | 849396 | [N][C][=C][NH1][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.Nc1c[nH]nc14.C24=O.N23.C35 |
Cc1cc(NC(=O)CSc2ccccc2Br)no1 | 1779815 | [C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][O][Ring1][P] | c16ccccc1Br.Cc1cc5no1.C3(=O)C4.N35.S46 |
Cc1ccsc1C(=O)NCc1ccc(Cl)cc1 | 40993 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.Cc1ccsc14.C24=O.N23.C35 |
O=C(c1ccco1)N1CCC(OCc2nc(C3CC3)no2)CC1 | 1935862 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch1][P][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][Ring1][S] | N14CCC6CC1.c18nc9no1.c17ccco1.O=C47.C19CC1.O56.C58 |
Cn1ccnc(NC(=O)c2cccc(SCC#N)c2)c1=O | 1285864 | [C][N][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch1][S][C][C][#N][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][=O] | Cn1ccnc5c1=O.c16cccc7c1.C36=O.C4C#N.N35.S47 |
Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)OC(C)(C)C(=O)N3)n1 | 617106 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][N][=Ring2][Ring1][#Branch1] | c15ccc2c(c1)OC(C)(C)C(=O)N2.Cc1cc(C)n6n1.C6C4=O.N45 |
COC(=O)C(C)N(c1ccc(OC)cc1)S(C)(=O)=O | 19813 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc3cc1.C2(=O)C4C.S5(C)(=O)=O.N456.CO2.O3C |
Cc1cccc(N2CN(C(C)C)Cn3c2nc(C)c(C)c3=O)c1 | 1035536 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][N][C][Ring1][=Branch2][=N][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][Branch2][=O][=C][Ring2][Ring1][=Branch1] | N15CN4Cn2c1nc(C)c(C)c2=O.Cc1cccc5c1.C4(C)C |
CCCCNC(=O)CNc1cccc(C(=O)N2CCCCCC2)c1 | 898009 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C] | c17cccc8c1.N14CCCCCC1.CCCC5.C3(=O)C6.C48=O.N35.N67 |
COc1ccc2[nH]cc(NC(=O)N3CCC(O)C(C)C3)c(=O)c2n1 | 1025508 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1] | c16ccc2[nH]cc7c(=O)c2n1.N15CCC(O)C(C)C1.C45=O.CO6.N47 |
N#CC1(NC(=O)CN2CCN(C(=O)C3CC3)CC2)CCCC1 | 265751 | [N][#C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][C][C][C][Ring2][Ring1][Ring2] | N#CC16CCCC1.N17CCN5CC1.C4(=O)C7.C58=O.C18CC1.N46 |
CC(=O)NC1CCN2C(=O)C3CCCCN3C(=O)C12 | 82187 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#C][Ring1][N] | C15CCN2C(=O)C3CCCCN3C(=O)C12.CC4=O.N45 |
CC(C)(C)C(=O)N1CC(=O)N2CCc3ccccc3C2C1 | 468990 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C] | N14CC(=O)N2CCc3ccccc3C2C1.CC(C)(C)C4=O |
CCS(=O)(=O)N1CCc2ncnc(C3CCOC3)c2CC1 | 1492643 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=C][Ring1][O][C][C][Ring1][S] | N14CCc2ncnc5c2CC1.CCS4(=O)=O.C15CCOC1 |
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1ccc(Cl)cc1F | 1207513 | [C][C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | Cc1nc5[nH]c(=O)c14.c13ccc(Cl)cc1F.C5(C)(C)C.C24=O.N23 |
COc1ccc(C)cc1-c1cc(C(C)=O)c(=O)n(C)n1 | 1243873 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][O] | c14cc3c(=O)n(C)n1.c12ccc(C)cc14.C3(C)=O.CO2 |
CC(=O)Nc1cc(C(=O)NC2CCCc3occc32)ccc1F | 1541810 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][F] | N5C1CCCc2occc21.c16cc7ccc1F.CC4=O.C57=O.N46 |
CC(C)c1noc(CCC(=O)NCc2cscn2)n1 | 719120 | [C][C][Branch1][C][C][C][=N][O][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][=N][Ring1][S] | c15noc6n1.C6CC3=O.c17cscn1.CC5C.N34.C47 |
COC(=O)CCN(C(=O)c1cccc(F)c1)C(C)C | 975192 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][C][C] | c16cccc(F)c1.C2(=O)CC4.N345.C36=O.C5(C)C.CO2 |
Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2cnn(C)c2)s1 | 381502 | [C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][Ring2][Ring1][=Branch1] | Cc1nc6c5s1.c16ccc(F)cc1.c14cnn(C)c1.C5C3=O.N34 |
CCNC(=O)CNc1cc(C#N)ccc1C(F)(F)F | 1546011 | [C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15cc(C#N)ccc16.C2(=O)C4.C6(F)(F)F.CC3.N23.N45 |
COc1ccc(OCC(=O)N2CCN(C3CCCCC3)CC2)cc1 | 1612715 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c16ccc7cc1.N14CCN8CC1.C18CCCCC1.C5C4=O.CO6.O57 |
CCOC(=O)c1nnn(CC(=O)N2CCCCCC2)c1N | 1677749 | [C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=Ring1][#C][N] | c16nnn7c1N.N14CCCCCC1.C7C4=O.C36=O.CC5.O35 |
CCCCn1c(N)c(N(C)Cc2ccc(F)c(F)c2)c(=O)[nH]c1=O | 1049620 | [C][C][C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring1][=O] | n15c(N)c4c(=O)[nH]c1=O.c16ccc(F)c(F)c1.CCCC5.N34C.C36 |
O=C(CCCC(=O)c1ccc(F)cc1)Nc1cn[nH]c1 | 1230480 | [O][=C][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=N][NH1][C][=Ring1][Branch1] | O=C2CCCC4=O.c14ccc(F)cc1.c13cn[nH]c1.N23 |
CC(c1cc(F)ccc1F)N(C)C(=O)Cc1ccc[nH]1 | 1737386 | [C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | c15cc(F)ccc1F.c14ccc[nH]1.C2(=O)C4.CC35.N23C |
Cc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 | 191126 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][S] | Cc1cccc(S3(=O)=O)c1.N13CCNC(=O)C1 |
O=C(NC(C1CC1)C1CC1)c1cc(-c2ccco2)on1 | 391565 | [O][=C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2] | c15cc8on1.c18ccco1.O=C35.C467.C16CC1.C17CC1.N34 |
CC1COCCN1C(=O)COc1ccc2c(c1)CCC(=O)N2 | 600449 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c15ccc2c(c1)CCC(=O)N2.CC1COCCN13.C3(=O)C4.O45 |
CC(C)c1ccsc1C(=O)NCc1nc(-c2ccncc2)no1 | 1537745 | [C][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c17ccsc15.c16nc8no1.c18ccncc1.CC7C.C35=O.N34.C46 |
CCOCCC(=O)N(C)Cc1cc(Cl)cc(Cl)c1 | 1126866 | [C][C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16cc(Cl)cc(Cl)c1.C4CC2=O.N25C.CC3.O34.C56 |
COc1ccc(Cc2nc(C(C)=O)cs2)cc1OC | 975451 | [C][O][C][=C][C][=C][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][S][Ring1][Branch2][C][=C][Ring1][#C][O][C] | c13ccc7cc14.c16nc5cs1.C5(C)=O.CO3.C67.O4C |
CCc1ncc(C(=O)NCCNc2ccc(C(F)(F)F)cn2)s1 | 1680730 | [C][C][C][=N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][S][Ring2][Ring1][Branch1] | c16ccc9cn1.c18ncc7s1.C9(F)(F)F.C37=O.C4C5.CC8.N34.N56 |
Cc1ccc(NC(=O)C2CC=CC2)cc1S(C)(=O)=O | 1317909 | [C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring1][=C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc4cc1S(C)(=O)=O.C15CC=CC1.C35=O.N34 |
Cc1cnn(CCC(=O)Nc2ccc(-c3nccc(C)n3)cc2)c1 | 1018435 | [C][C][C][=N][N][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][=N][C][=Ring2][Ring1][#Branch1] | c15ccc7cc1.c17nccc(C)n1.Cc1cnn6c1.C6CC4=O.N45 |
COCC(NC(=O)C1(Cc2ccccc2)CCC1)C(N)=O | 1325345 | [C][O][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][O][C][Branch1][C][N][=O] | C4C5C(N)=O.c18ccccc1.C167CCC1.C36=O.CO4.N35.C78 |
Cc1cccc2nc(C(=O)Nc3ccc(-n4cnnn4)cc3)cn12 | 163556 | [C][C][=C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1cccc2nc7cn12.c16ccc8cc1.n18cnnn1.C57=O.N56 |
Cn1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cn1 | 41331 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | c17ccc5cc1.Cn1cc8cn1.c16ccccc1.C48=O.N47.O56 |
N#Cc1ccc(CS(=O)(=O)N2CCC(CO)C2)cc1 | 729047 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][=C][Ring1][P] | N#Cc1ccc5cc1.N13CCC4C1.C5S3(=O)=O.C4O |
Cc1cc(C(=O)Nc2ccncc2)c2cnn(C(C)C)c2n1 | 219067 | [C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Branch1] | Cc1cc5c2cnn6c2n1.c14ccncc1.C35=O.C6(C)C.N34 |
O=C(COc1ccc2c(c1)CCC2)NC1CCCCC1 | 270960 | [O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.C16CCCCC1.O=C3C4.O45.N36 |
CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1C1CC1 | 1778536 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][Ring1][Ring1] | c15nc2ccccc2c(=O)n14.CC(C)(C)C(=O)C3.C14CC1.S35 |
CC(c1ccccc1)N(CC(N)=O)C(=O)Cc1ccc[nH]1 | 1377725 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | c16ccccc1.c15ccc[nH]1.C4C(N)=O.C2(=O)C5.CC36.N234 |
Cc1cc(C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)no1 | 390533 | [C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][N][Ring1][#C][=N][O][Ring2][Ring1][=Branch1] | N15CCc2cc7ccc21.Cc1cc6no1.c17csc(C)n1.C56=O |
CN(Cc1ccn(C)n1)C(=O)c1ccc(Cn2cc(Cl)cn2)cc1 | 63162 | [C][N][Branch1][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][=C][Ring1][=N] | c15ccc8cc1.c17ccn(C)n1.n16cc(Cl)cn1.CN34.C35=O.C47.C68 |
Cc1c(C(=O)NCC(=O)NC2CCCC2)nc2c(Cl)cccn12 | 1889647 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][=C][C][Branch1][C][Cl][=C][C][=C][N][Ring2][Ring1][=Branch1][Ring1][#Branch1] | Cc1c7nc2c(Cl)cccn12.C16CCCC1.C5C4=O.C37=O.N35.N46 |
O=C(NCc1ccnc(OC2CCC2)c1)c1cccs1 | 1736642 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c18ccnc4c1.c17cccs1.C15CCC1.O=C37.N36.C68.O45 |
CCc1ccc(S(=O)(=O)NCCc2cn3ccsc3n2)s1 | 1770145 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][S][Ring2][Ring1][Ring1] | c16ccc(S5(=O)=O)s1.c17cn2ccsc2n1.C4C7.CC6.N45 |
O=C(CCO)N1CCN(C(=O)C2CCCO2)CC1 | 552425 | [O][=C][Branch1][Ring2][C][C][O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | N13CCN4CC1.O=C3CCO.C15CCCO1.C45=O |
CCCCN(C)C(=O)CNc1ccc(F)c(Cl)c1 | 1674850 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.CCCC3.C2(=O)C4.N23C.N45 |
CCN1C(=O)C(C)(C(=O)Nc2cccc(C)n2)Sc2ccccc21 | 545695 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | CCN1C(=O)C5(C)Sc2ccccc21.c14cccc(C)n1.C35=O.N34 |
Cn1cnnc1SCC(=O)Nc1cc(F)cc(F)c1 | 197963 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c14cc(F)cc(F)c1.Cn1cnnc15.C3C2=O.S35.N24 |
CN(C)C(=O)N1CCn2nc(CNC(=O)c3cnccn3)cc2C1 | 1417207 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Ring1] | N15CCn2nc9cc2C1.c18cnccn1.CN4C.C45=O.C68=O.C79.N67 |
N#Cc1ncn(CC(=O)c2ccc3c(c2)CCC(=O)N3)c1C#N | 1934683 | [N][#C][C][N][=C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=Ring2][Ring1][Ring1][C][#N] | c14ccc2c(c1)CCC(=O)N2.N#Cc1ncn5c1C#N.C5C4=O |
COc1ccc(NS(=O)(=O)c2ccccc2)cc1C | 655481 | [C][O][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C] | S4(=O)(=O)c1ccccc1.c13ccc5cc1C.CO3.N45 |
CC(C)Oc1ccccc1NC(=O)CSc1nccc(=O)[nH]1 | 430139 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1] | c14ccccc16.c17nccc(=O)[nH]1.C2(=O)C5.CC3C.O34.N26.S57 |
NC(=O)c1ccc(NC(=O)c2csc(-c3ccc(F)cc3)n2)cc1 | 195908 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17ccc5cc1.c18ccc(F)cc1.c16csc8n1.NC7=O.C46=O.N45 |
CCCCCC(=O)Nc1cc(C(=O)N(C)C)ccc1OC | 764482 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][O][O][C] | c15cc6ccc14.CCCCCC2=O.C36=O.N3(C)C.N25.O4C |
COCc1c(CO)nnn1-c1cc(C)c(Cl)cc1OC | 839192 | [C][O][C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][C] | c16cc(C)c(Cl)cc13.c14c5nnn16.CO2.C24.C5O.O3C |
Cc1cc(OCC(=O)NCCc2ccccc2)nc2c1c(C)nn2C | 615026 | [C][C][=C][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | Cc1cc5nc2c1c(C)nn2C.c17ccccc1.C4C3=O.C6C7.O45.N36 |
CC1Oc2ccccc2N(CC(=O)N(C)Cc2ccsc2)C1=O | 598981 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Branch1][=O] | CC1Oc2ccccc2N(CC3=O)C1=O.c15ccsc1.N34C.C45 |
COc1ccc(COCC(O)Cn2c(=O)c(C#N)cn(C)c2=O)cc1 | 645569 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][O][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][#Branch1] | n16c(=O)c(C#N)cn(C)c1=O.c15ccc7cc1.C4C(O)C6.CO5.C37.O34 |
CC(OCC1CC1)C(=O)N1CCCC1c1nc2ccccc2s1 | 884871 | [C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.N13CCCC17.CC4C3=O.C16CC1.O45.C56 |
COC(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1 | 1893846 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S] | c18cccc7c1.N15CCCCC1.C6C5=O.C34=O.CO3.N48.O67 |
O=C(Cn1nc2ccccn2c1=O)NC1CCC2(CC1)OCCO2 | 618372 | [O][=C][Branch1][S][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | n15nc2ccccn2c1=O.C14CCC2(CC1)OCCO2.O=C3C5.N34 |
CC(C)(C)OC(=O)N1CCC(CNc2cccc(F)c2N)CC1 | 916857 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][Ring1][S] | c17cccc(F)c1N.N14CCC8CC1.CC5(C)C.C34=O.O35.C68.N67 |
Nc1cc(Cl)cc2c(=O)cc(C(=O)N3CCCCC3)oc12 | 1885108 | [N][C][=C][C][Branch1][C][Cl][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring2][=Ring1][#C] | Nc1cc(Cl)cc2c(=O)cc5oc12.N14CCCCC1.C45=O |
CC(C)N(C(=O)C1CC1c1c(F)cccc1F)C1CCOCC1 | 1716127 | [C][C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][O][C][C][Ring1][=Branch1] | c16c(F)cccc1F.C14CCOCC1.C15CC16.CC3C.N234.C25=O |
Cc1cccc(S(=O)(=O)CCCn2ccc3ccn(C)c3c2=O)c1 | 1550941 | [C][C][=C][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][=C][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][#Branch1] | Cc1cccc(S(=O)(=O)CCC4)c1.n14ccc2ccn(C)c2c1=O |
Cc1nc(C2(NC(=O)c3ccccc3)CCCC2)no1 | 658906 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=C][=N][O][Ring2][Ring1][Ring1] | Cc1nc7no1.C157CCCC1.c16ccccc1.C46=O.N45 |
CC(C)(C)OC(=O)NCc1cncc(Br)c1 | 412112 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c16cncc(Br)c1.CC4(C)C.C23=O.O24.N35.C56 |
Cc1ccn(CCC(=O)NCCN2CCc3ccccc3C2)n1 | 339926 | [C][C][C][=C][N][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=Ring2][Ring1][=Branch1] | N16CCc2ccccc2C1.Cc1ccn7n1.C7CC4=O.C5C6.N45 |
CCCc1noc(Cn2c(=O)ccn(C)c2=O)n1 | 959500 | [C][C][C][C][=N][O][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Ring1][Branch2][=O][=N][Ring1][#C] | n13c(=O)ccn(C)c1=O.c14noc5n1.CCC4.C35 |
CCOC(=O)c1cn(CC(=O)Nc2cc(Cl)ccc2OC)nn1 | 85391 | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][N][=N][Ring2][Ring1][C] | c17cc(Cl)ccc16.c18cn9nn1.C9C4=O.C38=O.CC5.O35.N47.O6C |
CCn1cnnc1CNC(=O)NCC(O)c1ccc(Cl)cc1 | 836208 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c18ccc(Cl)cc1.n16cnnc17.C5C8O.C23=O.CC6.C47.N24.N35 |
CC(O)CCN(C)S(=O)(=O)Cc1ccccc1C(F)(F)F | 1747330 | [C][C][Branch1][C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c14ccccc15.CC(O)CC2.S3(=O)(=O)C4.C5(F)(F)F.N23C |
Cc1cc(C)n(C(C)C(=O)NCC(C)(O)c2ccc(F)cc2F)n1 | 1237142 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][=Ring2][Ring1][#Branch1] | c16ccc(F)cc1F.Cc1cc(C)n5n1.C5(C)C3=O.C4C6(C)O.N34 |
Cc1cc(C(=O)NCc2ccc(C(C)(C)C)cc2)no1 | 1070115 | [C][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][=N][O][Ring2][Ring1][Ring1] | c16ccc7cc1.Cc1cc5no1.C7(C)(C)C.C35=O.N34.C46 |
CC(C)(C)c1ccc(OCCC(=O)N2CCC(=O)CC2)cc1 | 1809203 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16ccc5cc1.N13CCC(=O)CC1.C4CC3=O.CC6(C)C.O45 |
COc1ccc2nnc(CCCC(=O)Nc3cccc(Cl)c3)n2n1 | 971585 | [C][O][C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring2][Ring1][C][N][=Ring2][Ring1][=Branch1] | c15ccc2nnc7n2n1.c16cccc(Cl)c1.C7CCC4=O.CO5.N46 |
C=CCSc1nnc(NC(=O)C2COc3ccccc3O2)s1 | 132927 | [C][=C][C][S][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][S][Ring2][Ring1][C] | C17COc2ccccc2O1.c18nnc6s1.C=CC5.C47=O.S58.N46 |
Cc1cccc2c(=O)n(CC(=O)N3CCCCC3)cnc12 | 295046 | [C][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Ring2][Ring1][Ring2][=Ring1][S] | Cc1cccc2c(=O)n5cnc12.N14CCCCC1.C5C4=O |
COc1cccc(Oc2ccc(NC(=O)Cn3cnnn3)cc2)c1 | 1223531 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | c15cccc6c1.c17ccc8cc1.n19cnnn1.C4(=O)C9.CO5.O67.N48 |
Cc1cc(C)c(CNC(=O)N(C)Cc2ccoc2C)c(=O)[nH]1 | 1879060 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1cc(C)c7c(=O)[nH]1.c18ccoc1C.C34=O.N46C.C57.N35.C68 |
CCc1[nH]nc(C(=O)N(C)c2ccc(C)cc2)c1N | 718421 | [C][C][C][NH1][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][S][N] | c16[nH]nc5c1N.c14ccc(C)cc1.C35=O.N34C.CC6 |
COc1ccc(C)cc1NC(=O)Cn1nc(-n2cccn2)ccc1=O | 1865915 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][Ring1][O][=O] | c14ccc(C)cc15.n16nc7ccc1=O.n17cccn1.C3(=O)C6.CO4.N35 |
CCCN(C(=O)c1nc2nccc(C)n2n1)C1CC(OCC)C1(C)C | 1872634 | [C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][C][C][Branch1][Ring2][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C] | c18nc2nccc(C)n2n1.C17CC5C1(C)C.CCC6.N367.C38=O.O45.C4C |
CCc1ccc2nc(C)cc(C(=O)N(C)Cc3cnc(N)nc3)c2c1 | 1151272 | [C][C][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c17ccc2nc(C)cc6c2c1.c18cnc(N)nc1.C46=O.N45C.CC7.C58 |
CCS(=O)(=O)c1ccc(NC(=O)N2CCOCC2C2CC2)cc1 | 1735727 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C] | CCS(=O)(=O)c1ccc5cc1.N14CCOCC16.C34=O.C16CC1.N35 |
Cc1nc(-c2cccs2)sc1C(=O)NC(C)C1CC1 | 169030 | [C][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][Ring1] | Cc1nc7sc15.c17cccs1.C35=O.C46C.C16CC1.N34 |
O=C(CCCOc1cccc(Br)c1)Nc1nccs1 | 79763 | [O][=C][Branch1][S][C][C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | c14cccc(Br)c1.O=C2CCC3.c15nccs1.O34.N25 |
CC(C)(C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 | 74994 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N] | c16ccc(Cl)cc1.n15nnc6n1.CC4(C)C.C3(=O)C5.N34 |
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