chembl_id large_string | canonical_smiles large_string | standard_inchi large_string | standard_inchi_key large_string | molecule_type large_string | max_phase float64 | first_approval float64 | oral int64 | prodrug int64 | natural_product int64 | black_box_warning int64 | withdrawn_flag int64 | therapeutic_flag int64 | mw_freebase float64 | alogp float64 | hba float64 | hbd float64 | psa float64 | rtb float64 | aromatic_rings float64 | heavy_atoms float64 | qed_weighted float64 | num_ro5_violations float64 | smiles_canonical_clean large_string | selfies large_string | is_valid bool | sanitize_error large_string | split_key large_string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL6329 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl | InChI=1S/C17H12ClN3O3/c1-10-8-11(21-17(24)20-15(22)9-19-21)6-7-12(10)16(23)13-4-2-3-5-14(13)18/h2-9H,1H3,(H,20,22,24) | OWRSAHYFSSNENM-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 341.75 | 2.11 | 5 | 1 | 84.82 | 3 | 3 | 24 | 0.74 | 0 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl | [C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | true | null | OWRSAHYFSSNENM-UHFFFAOYSA-N |
CHEMBL6328 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(C#N)cc1 | InChI=1S/C18H12N4O3/c1-11-8-14(22-18(25)21-16(23)10-20-22)6-7-15(11)17(24)13-4-2-12(9-19)3-5-13/h2-8,10H,1H3,(H,21,23,25) | ZJYUMURGSZQFMH-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 332.32 | 1.33 | 6 | 1 | 108.61 | 3 | 3 | 25 | 0.73 | 0 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(C#N)cc1 | [C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | true | null | ZJYUMURGSZQFMH-UHFFFAOYSA-N |
CHEMBL265667 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(O)c1ccc(Cl)cc1 | InChI=1S/C18H16ClN3O3/c1-10-7-14(22-18(25)21-15(23)9-20-22)8-11(2)16(10)17(24)12-3-5-13(19)6-4-12/h3-9,17,24H,1-2H3,(H,21,23,25) | YOMWDCALSDWFSV-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 357.8 | 2.27 | 5 | 2 | 87.98 | 3 | 3 | 25 | 0.75 | 0 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(O)c1ccc(Cl)cc1 | [C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][Branch1][C][C][=C][Ring1][#C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | true | null | YOMWDCALSDWFSV-UHFFFAOYSA-N |
CHEMBL6362 | Cc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1 | InChI=1S/C17H13N3O3/c1-11-2-4-12(5-3-11)16(22)13-6-8-14(9-7-13)20-17(23)19-15(21)10-18-20/h2-10H,1H3,(H,19,21,23) | PSOPUAQFGCRDIP-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 307.31 | 1.46 | 5 | 1 | 84.82 | 3 | 3 | 23 | 0.74 | 0 | Cc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | true | null | PSOPUAQFGCRDIP-UHFFFAOYSA-N |
CHEMBL267864 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1 | InChI=1S/C17H12ClN3O3/c1-10-8-13(21-17(24)20-15(22)9-19-21)6-7-14(10)16(23)11-2-4-12(18)5-3-11/h2-9H,1H3,(H,20,22,24) | KEZNSCMBVRNOHO-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 341.75 | 2.11 | 5 | 1 | 84.82 | 3 | 3 | 24 | 0.74 | 0 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1 | [C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | true | null | KEZNSCMBVRNOHO-UHFFFAOYSA-N |
CHEMBL6363 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1 | InChI=1S/C17H13N3O3/c1-11-9-13(20-17(23)19-15(21)10-18-20)7-8-14(11)16(22)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21,23) | ZKEKOOJDMYTEMP-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 307.31 | 1.46 | 5 | 1 | 84.82 | 3 | 3 | 23 | 0.74 | 0 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1 | [C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | true | null | ZKEKOOJDMYTEMP-UHFFFAOYSA-N |
CHEMBL6352 | Cc1cc(Br)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | InChI=1S/C17H11BrClN3O3/c1-9-6-10(18)2-4-12(9)16(24)13-5-3-11(7-14(13)19)22-17(25)21-15(23)8-20-22/h2-8H,1H3,(H,21,23,25) | OKZQSFTUAACQQS-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 420.65 | 2.88 | 5 | 1 | 84.82 | 3 | 3 | 25 | 0.66 | 0 | Cc1cc(Br)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl] | true | null | OKZQSFTUAACQQS-UHFFFAOYSA-N |
CHEMBL268097 | O=C(c1ccc(Cl)cc1Cl)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | InChI=1S/C16H8Cl3N3O3/c17-8-1-3-10(12(18)5-8)15(24)11-4-2-9(6-13(11)19)22-16(25)21-14(23)7-20-22/h1-7H,(H,21,23,25) | STDSVETYHZLIBJ-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 396.62 | 3.11 | 5 | 1 | 84.82 | 3 | 3 | 25 | 0.69 | 0 | O=C(c1ccc(Cl)cc1Cl)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl] | true | null | STDSVETYHZLIBJ-UHFFFAOYSA-N |
CHEMBL266457 | CS(=O)(=O)c1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1 | InChI=1S/C17H12ClN3O5S/c1-27(25,26)12-5-2-10(3-6-12)16(23)13-7-4-11(8-14(13)18)21-17(24)20-15(22)9-19-21/h2-9H,1H3,(H,20,22,24) | NKQAZJTVQHGKAX-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 405.82 | 1.21 | 7 | 1 | 118.96 | 4 | 3 | 27 | 0.65 | 0 | CS(=O)(=O)c1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl][C][=C][Ring2][Ring1][#Branch1] | true | null | NKQAZJTVQHGKAX-UHFFFAOYSA-N |
CHEMBL268556 | c1cc2cc(c1)-c1cccc(c1)C[n+]1ccc(c3ccccc31)NCCCCCCCCCCNc1cc[n+](c3ccccc13)C2 | InChI=1S/C42H44N4/c1-2-4-6-12-26-44-40-24-28-46(42-22-10-8-20-38(40)42)32-34-16-14-18-36(30-34)35-17-13-15-33(29-35)31-45-27-23-39(43-25-11-5-3-1)37-19-7-9-21-41(37)45/h7-10,13-24,27-30H,1-6,11-12,25-26,31-32H2/p+2/b43-39+,44-40+ | QFSGJJCWIIUQCT-UUHCYPSGSA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 606.86 | 9.29 | 2 | 2 | 31.82 | 0 | 6 | 46 | 0.17 | 2 | c1cc2cc(c1)-c1cccc(c1)C[n+]1ccc(c3ccccc31)NCCCCCCCCCCNc1cc[n+](c3ccccc13)C2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N+1][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=N+1][Branch1][O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][R... | true | null | QFSGJJCWIIUQCT-UUHCYPSGSA-P |
CHEMBL6214 | CSc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1 | InChI=1S/C17H12ClN3O3S/c1-25-12-5-2-10(3-6-12)16(23)13-7-4-11(8-14(13)18)21-17(24)20-15(22)9-19-21/h2-9H,1H3,(H,20,22,24) | AHSGSKZYZFQYPJ-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 373.82 | 2.53 | 6 | 1 | 84.82 | 4 | 3 | 25 | 0.56 | 0 | CSc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl][C][=C][Ring2][Ring1][#Branch1] | true | null | AHSGSKZYZFQYPJ-UHFFFAOYSA-N |
CHEMBL6222 | O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | InChI=1S/C16H9Cl2N3O3/c17-10-3-1-9(2-4-10)15(23)12-6-5-11(7-13(12)18)21-16(24)20-14(22)8-19-21/h1-8H,(H,20,22,24) | NIRBVFLCQJVJOQ-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 362.17 | 2.46 | 5 | 1 | 84.82 | 3 | 3 | 24 | 0.73 | 0 | O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl] | true | null | NIRBVFLCQJVJOQ-UHFFFAOYSA-N |
CHEMBL6206 | O=C1O/C(=C/Br)CCC1c1cccc2ccccc12 | InChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+ | BYUCSFWXCMTYOI-ZRDIBKRKSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 317.18 | 4.5 | 2 | 0 | 26.3 | 1 | 2 | 19 | 0.72 | 0 | O=C1O/C(=C/Br)CCC1c1cccc2ccccc12 | [O][=C][O][/C][=Branch1][Ring1][=C][/Br][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | true | null | BYUCSFWXCMTYOI-ZRDIBKRKSA-N |
CHEMBL6223 | O=C1O/C(=C/I)CCC1c1cccc2ccccc12 | InChI=1S/C16H13IO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+ | ZJGPRRLHNMNINO-ZRDIBKRKSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 364.18 | 4.54 | 2 | 0 | 26.3 | 1 | 2 | 19 | 0.55 | 0 | O=C1O/C(=C/I)CCC1c1cccc2ccccc12 | [O][=C][O][/C][=Branch1][Ring1][=C][/I][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | true | null | ZJGPRRLHNMNINO-ZRDIBKRKSA-N |
CHEMBL269758 | C#C/C=C1\CCC(c2cccc3ccccc23)C(=O)O1 | InChI=1S/C18H14O2/c1-2-6-14-11-12-17(18(19)20-14)16-10-5-8-13-7-3-4-9-15(13)16/h1,3-10,17H,11-12H2/b14-6+ | NHOIHEBFAKOZIE-MKMNVTDBSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 262.31 | 3.78 | 2 | 0 | 26.3 | 1 | 2 | 20 | 0.58 | 0 | C#C/C=C1\CCC(c2cccc3ccccc23)C(=O)O1 | [C][#C][/C][=C][\C][C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][P] | true | null | NHOIHEBFAKOZIE-MKMNVTDBSA-N |
CHEMBL6228 | O=C1O/C(=C\I)CCC1c1cccc2ccccc12 | InChI=1S/C16H13IO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10- | ZJGPRRLHNMNINO-BENRWUELSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 364.18 | 4.54 | 2 | 0 | 26.3 | 1 | 2 | 19 | 0.55 | 0 | O=C1O/C(=C\I)CCC1c1cccc2ccccc12 | [O][=C][O][/C][=Branch1][Ring1][=C][\I][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | true | null | ZJGPRRLHNMNINO-BENRWUELSA-N |
CHEMBL268365 | O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 | InChI=1S/C16H11N3O3/c20-14-10-17-19(16(22)18-14)13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11/h1-10H,(H,18,20,22) | KXRCWAXGSZBUMP-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 293.28 | 1.15 | 5 | 1 | 84.82 | 3 | 3 | 22 | 0.73 | 0 | O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C] | true | null | KXRCWAXGSZBUMP-UHFFFAOYSA-N |
CHEMBL6230 | O=c1cnn(-c2ccc(C(O)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1 | InChI=1S/C16H11Cl2N3O3/c17-10-3-1-9(2-4-10)15(23)12-6-5-11(7-13(12)18)21-16(24)20-14(22)8-19-21/h1-8,15,23H,(H,20,22,24) | PDYOESYMTUGYJT-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 364.19 | 2.31 | 5 | 2 | 87.98 | 3 | 3 | 24 | 0.75 | 0 | O=c1cnn(-c2ccc(C(O)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1 | [O][=C][C][=N][N][Branch2][Ring1][=N][C][=C][C][=C][Branch1][S][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][S][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | true | null | PDYOESYMTUGYJT-UHFFFAOYSA-N |
CHEMBL6254 | O=C(c1ccccc1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl | InChI=1S/C16H10ClN3O3/c17-13-7-6-11(20-16(23)19-14(21)9-18-20)8-12(13)15(22)10-4-2-1-3-5-10/h1-9H,(H,19,21,23) | IRMUFUSLSOVJAG-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 327.73 | 1.81 | 5 | 1 | 84.82 | 3 | 3 | 23 | 0.74 | 0 | O=C(c1ccccc1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][Cl] | true | null | IRMUFUSLSOVJAG-UHFFFAOYSA-N |
CHEMBL6268 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(O)c1ccccc1 | InChI=1S/C17H15N3O3/c1-11-9-13(20-17(23)19-15(21)10-18-20)7-8-14(11)16(22)12-5-3-2-4-6-12/h2-10,16,22H,1H3,(H,19,21,23) | YWQVTKJCJCEWGL-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 309.32 | 1.31 | 5 | 2 | 87.98 | 3 | 3 | 23 | 0.76 | 0 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(O)c1ccccc1 | [C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | true | null | YWQVTKJCJCEWGL-UHFFFAOYSA-N |
CHEMBL414196 | COc1cc2nc(N3CCN(C(=O)C4CC4c4ccccc4)CC3)nc(N)c2cc1OC | InChI=1S/C24H27N5O3/c1-31-20-13-18-19(14-21(20)32-2)26-24(27-22(18)25)29-10-8-28(9-11-29)23(30)17-12-16(17)15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12H2,1-2H3,(H2,25,26,27) | QSRCXSDOJVDQBI-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 433.51 | 2.68 | 7 | 1 | 93.81 | 5 | 3 | 32 | 0.66 | 0 | COc1cc2nc(N3CCN(C(=O)C4CC4c4ccccc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C] | true | null | QSRCXSDOJVDQBI-UHFFFAOYSA-N |
CHEMBL268528 | COc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1 | InChI=1S/C17H13N3O4/c1-24-14-8-4-12(5-9-14)16(22)11-2-6-13(7-3-11)20-17(23)19-15(21)10-18-20/h2-10H,1H3,(H,19,21,23) | PTPLFGAZASGDIE-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 323.31 | 1.16 | 6 | 1 | 94.05 | 4 | 3 | 24 | 0.73 | 0 | COc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | true | null | PTPLFGAZASGDIE-UHFFFAOYSA-N |
CHEMBL112998 | COc1cc2nc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc(N)c2cc1OC | InChI=1S/C18H21N5O4S2/c1-26-14-10-12-13(11-15(14)27-2)20-18(21-17(12)19)22-5-7-23(8-6-22)29(24,25)16-4-3-9-28-16/h3-4,9-11H,5-8H2,1-2H3,(H2,19,20,21) | RYVAEGMROPOPOW-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 435.53 | 1.8 | 9 | 1 | 110.88 | 5 | 3 | 29 | 0.65 | 0 | COc1cc2nc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][O][C] | true | null | RYVAEGMROPOPOW-UHFFFAOYSA-N |
CHEMBL6266 | c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)-c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 | InChI=1S/C42H44N4/c1-2-4-6-12-28-44-40-26-30-46(42-16-10-8-14-38(40)42)32-34-19-23-36(24-20-34)35-21-17-33(18-22-35)31-45-29-25-39(43-27-11-5-3-1)37-13-7-9-15-41(37)45/h7-10,13-26,29-30H,1-6,11-12,27-28,31-32H2/p+2/b43-39+,44-40+ | NVFMGTWRSCHMNV-UUHCYPSGSA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 606.86 | 9.29 | 2 | 2 | 31.82 | 0 | 6 | 46 | 0.17 | 2 | c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)-c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N+1][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N+1][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][C][C][C][... | true | null | NVFMGTWRSCHMNV-UUHCYPSGSA-P |
CHEMBL6354 | Nc1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N)c5ccccc54)c3)c2)c2ccccc12 | InChI=1S/C32H26N4/c33-29-15-17-35(31-13-3-1-11-27(29)31)21-23-7-5-9-25(19-23)26-10-6-8-24(20-26)22-36-18-16-30(34)28-12-2-4-14-32(28)36/h1-20,33-34H,21-22H2/p+2 | CKEYKKQODPYQPS-UHFFFAOYSA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 468.6 | 5.5 | 2 | 2 | 59.8 | 5 | 6 | 36 | 0.33 | 1 | Nc1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N)c5ccccc54)c3)c2)c2ccccc12 | [N][C][=C][C][=N+1][Branch2][Ring2][N][C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring2][Ring2][Ring1][Ring1][=Branch1] | true | null | CKEYKKQODPYQPS-UHFFFAOYSA-P |
CHEMBL429017 | Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 | InChI=1S/C34H30N4/c35-31-19-21-37(33-7-3-1-5-29(31)33)23-27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)24-38-22-20-32(36)30-6-2-4-8-34(30)38/h1-8,11-22,35-36H,9-10,23-24H2/p+2 | SSYLZSFCNUGCEN-UHFFFAOYSA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 496.66 | 5.61 | 2 | 2 | 59.8 | 7 | 6 | 38 | 0.28 | 1 | Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 | [N][C][=C][C][=N+1][Branch2][Ring2][=C][C][C][=C][C][=C][Branch2][Ring1][P][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring2][Branch1][Ring1][=Branch1] | true | null | SSYLZSFCNUGCEN-UHFFFAOYSA-P |
CHEMBL6361 | Nc1cc[n+](Cc2ccc(/C=C\c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 | InChI=1S/C34H28N4/c35-31-19-21-37(33-7-3-1-5-29(31)33)23-27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)24-38-22-20-32(36)30-6-2-4-8-34(30)38/h1-22,35-36H,23-24H2/p+2/b10-9- | VERLYKWASWBHLC-KTKRTIGZSA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 494.64 | 6 | 2 | 2 | 59.8 | 6 | 6 | 38 | 0.22 | 1 | Nc1cc[n+](Cc2ccc(/C=C\c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 | [N][C][=C][C][=N+1][Branch2][Ring2][=C][C][C][=C][C][=C][Branch2][Ring1][P][/C][=C][\C][=C][C][=C][Branch2][Ring1][Ring1][C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring2][Branch1][Ring1][=Branch1] | true | null | VERLYKWASWBHLC-KTKRTIGZSA-P |
CHEMBL6212 | c1ccc(C[n+]2ccc(NCCCCCCCCCCNc3cc[n+](Cc4ccccc4)c4ccccc34)c3ccccc32)cc1 | InChI=1S/C42H46N4/c1(3-5-17-29-43-39-27-31-45(33-35-19-9-7-10-20-35)41-25-15-13-23-37(39)41)2-4-6-18-30-44-40-28-32-46(34-36-21-11-8-12-22-36)42-26-16-14-24-38(40)42/h7-16,19-28,31-32H,1-6,17-18,29-30,33-34H2/p+2 | JFTHHZLVWUKENE-UHFFFAOYSA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 608.87 | 9.31 | 2 | 2 | 31.82 | 17 | 6 | 46 | 0.08 | 2 | c1ccc(C[n+]2ccc(NCCCCCCCCCCNc3cc[n+](Cc4ccccc4)c4ccccc34)c3ccccc32)cc1 | [C][=C][C][=C][Branch2][Branch1][=Branch2][C][N+1][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=N+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][#Branch1][C][=C][Rin... | true | null | JFTHHZLVWUKENE-UHFFFAOYSA-P |
CHEMBL258254 | C1=C\c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCNc2cc[n+](c3ccccc23)Cc2ccc/1cc2 | InChI=1S/C44H46N4/c1-2-4-6-12-30-46-42-28-32-48(44-16-10-8-14-40(42)44)34-38-25-21-36(22-26-38)18-17-35-19-23-37(24-20-35)33-47-31-27-41(45-29-11-5-3-1)39-13-7-9-15-43(39)47/h7-10,13-28,31-32H,1-6,11-12,29-30,33-34H2/p+2/b18-17-,45-41+,46-42+ | XEMPJHUQLPZELF-MBGWAGLFSA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 632.9 | 9.79 | 2 | 2 | 31.82 | 0 | 6 | 48 | 0.16 | 2 | C1=C\c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCNc2cc[n+](c3ccccc23)Cc2ccc/1cc2 | [C][=C][\C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N+1][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=N+1][Branch1][O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][=C][C][=C][-/Ring2][Ring2][=C][C][=C][Ring1]... | true | null | XEMPJHUQLPZELF-MBGWAGLFSA-P |
CHEMBL266885 | c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)CCc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 | InChI=1S/C44H48N4/c1-2-4-6-12-30-46-42-28-32-48(44-16-10-8-14-40(42)44)34-38-25-21-36(22-26-38)18-17-35-19-23-37(24-20-35)33-47-31-27-41(45-29-11-5-3-1)39-13-7-9-15-43(39)47/h7-10,13-16,19-28,31-32H,1-6,11-12,17-18,29-30,33-34H2/p+2/b45-41+,46-42+ | PWKOKPCVDQPYGH-UWXPRHHASA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 634.91 | 9.41 | 2 | 2 | 31.82 | 0 | 6 | 48 | 0.16 | 2 | c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)CCc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N+1][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N+1][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][C][... | true | null | PWKOKPCVDQPYGH-UWXPRHHASA-P |
CHEMBL446445 | c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 | InChI=1S/C43H46N4/c1-2-4-6-12-28-45-41-26-30-47(43-16-10-8-14-39(41)43)33-37-23-19-35(20-24-37)31-34-17-21-36(22-18-34)32-46-29-25-40(44-27-11-5-3-1)38-13-7-9-15-42(38)46/h7-10,13-26,29-30H,1-6,11-12,27-28,31-33H2/p+2/b44-40+,45-41+ | SXDHPHPRCINSFL-QEXFJYHKSA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 620.88 | 9.21 | 2 | 2 | 31.82 | 0 | 6 | 47 | 0.17 | 2 | c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N+1][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N+1][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][C][C][... | true | null | SXDHPHPRCINSFL-QEXFJYHKSA-P |
CHEMBL6356 | Nc1cc[n+](Cc2ccc3c(c2)Cc2cc(C[n+]4ccc(N)c5ccccc54)ccc2-3)c2ccccc12 | InChI=1S/C33H26N4/c34-30-13-15-36(32-7-3-1-5-28(30)32)20-22-9-11-26-24(17-22)19-25-18-23(10-12-27(25)26)21-37-16-14-31(35)29-6-2-4-8-33(29)37/h1-18,34-35H,19-21H2/p+2 | USOMLPZSQWAHIS-UHFFFAOYSA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 480.62 | 5.4 | 2 | 2 | 59.8 | 4 | 6 | 37 | 0.33 | 1 | Nc1cc[n+](Cc2ccc3c(c2)Cc2cc(C[n+]4ccc(N)c5ccccc54)ccc2-3)c2ccccc12 | [N][C][=C][C][=N+1][Branch2][Ring2][=C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring2][Ring2][Ring1][=Br... | true | null | USOMLPZSQWAHIS-UHFFFAOYSA-P |
CHEMBL269729 | Nc1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 | InChI=1S/C32H26N4/c33-29-17-19-35(31-7-3-1-5-27(29)31)21-23-9-13-25(14-10-23)26-15-11-24(12-16-26)22-36-20-18-30(34)28-6-2-4-8-32(28)36/h1-20,33-34H,21-22H2/p+2 | BJOSVLNMVXPCHZ-UHFFFAOYSA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 468.6 | 5.5 | 2 | 2 | 59.8 | 5 | 6 | 36 | 0.33 | 1 | Nc1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 | [N][C][=C][C][=N+1][Branch2][Ring2][N][C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring2][Ring2][Ring1][Ring1][=Branch1] | true | null | BJOSVLNMVXPCHZ-UHFFFAOYSA-P |
CHEMBL6344 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1Cl | InChI=1S/C17H11Cl2N3O3/c1-9-6-11(22-17(25)21-15(23)8-20-22)3-5-12(9)16(24)13-4-2-10(18)7-14(13)19/h2-8H,1H3,(H,21,23,25) | LXXPLXZEGKRZIQ-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 376.2 | 2.77 | 5 | 1 | 84.82 | 3 | 3 | 25 | 0.71 | 0 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1Cl | [C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | true | null | LXXPLXZEGKRZIQ-UHFFFAOYSA-N |
CHEMBL6207 | c1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 | InChI=1S/C43H44N4/c1-2-4-6-12-24-45-41-22-26-47(43-16-10-8-14-39(41)43)31-33-18-20-37-35(28-33)29-34-27-32(17-19-36(34)37)30-46-25-21-40(44-23-11-5-3-1)38-13-7-9-15-42(38)46/h7-10,13-22,25-28H,1-6,11-12,23-24,29-31H2/p+2/b44-40+,45-41+ | XTPOJZQDRYWGAK-QEXFJYHKSA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 618.87 | 9.19 | 2 | 2 | 31.82 | 0 | 6 | 47 | 0.17 | 2 | c1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N+1][Ring1][#Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][N+1][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C... | true | null | XTPOJZQDRYWGAK-QEXFJYHKSA-P |
CHEMBL6315 | Nc1cc[n+](Cc2ccc(Cc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 | InChI=1S/C33H28N4/c34-30-17-19-36(32-7-3-1-5-28(30)32)22-26-13-9-24(10-14-26)21-25-11-15-27(16-12-25)23-37-20-18-31(35)29-6-2-4-8-33(29)37/h1-20,34-35H,21-23H2/p+2 | YEQQDIAUPMSMFF-UHFFFAOYSA-P | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 482.63 | 5.42 | 2 | 2 | 59.8 | 6 | 6 | 37 | 0.31 | 1 | Nc1cc[n+](Cc2ccc(Cc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 | [N][C][=C][C][=N+1][Branch2][Ring2][=N][C][C][=C][C][=C][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring2][Ring2][Ring2][Ring1][=Branch1] | true | null | YEQQDIAUPMSMFF-UHFFFAOYSA-P |
CHEMBL266223 | COC(=O)/C=C/C(=O)Nc1ccc(CCCCC(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1 | InChI=1S/C30H36N6O6/c1-40-24-18-22-23(19-25(24)41-2)33-30(34-29(22)31)36-16-14-35(15-17-36)27(38)7-5-4-6-20-8-10-21(11-9-20)32-26(37)12-13-28(39)42-3/h8-13,18-19H,4-7,14-17H2,1-3H3,(H,32,37)(H2,31,33,34)/b13-12+ | RZYZZMZIPSVZRD-OUKQBFOZSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 576.65 | 2.96 | 10 | 2 | 149.21 | 11 | 3 | 42 | 0.2 | 1 | COC(=O)/C=C/C(=O)Nc1ccc(CCCCC(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1 | [C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=C][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C]... | true | null | RZYZZMZIPSVZRD-OUKQBFOZSA-N |
CHEMBL263077 | COc1cc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nc(N)c2cc1OC | InChI=1S/C23H27N5O3/c1-30-19-14-17-18(15-20(19)31-2)25-23(26-22(17)24)28-12-10-27(11-13-28)21(29)9-8-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H2,24,25,26) | DCOWFYLEXDOVAM-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 421.5 | 2.51 | 7 | 1 | 93.81 | 6 | 3 | 31 | 0.65 | 0 | COc1cc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C] | true | null | DCOWFYLEXDOVAM-UHFFFAOYSA-N |
CHEMBL6347 | COc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1 | InChI=1S/C24H27N5O4/c1-31-17-7-4-16(5-8-17)6-9-22(30)28-10-12-29(13-11-28)24-26-19-15-21(33-3)20(32-2)14-18(19)23(25)27-24/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27)/b9-6+ | SXZDDXORUMVOLG-RMKNXTFCSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 449.51 | 2.6 | 8 | 1 | 103.04 | 6 | 3 | 33 | 0.57 | 0 | COc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][N][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C] | true | null | SXZDDXORUMVOLG-RMKNXTFCSA-N |
CHEMBL6348 | COc1cc2nc(N3CCN(C(=O)/C=C/c4cccc(F)c4)CC3)nc(N)c2cc1OC | InChI=1S/C23H24FN5O3/c1-31-19-13-17-18(14-20(19)32-2)26-23(27-22(17)25)29-10-8-28(9-11-29)21(30)7-6-15-4-3-5-16(24)12-15/h3-7,12-14H,8-11H2,1-2H3,(H2,25,26,27)/b7-6+ | COUFSDYBPKMKIF-VOTSOKGWSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 437.48 | 2.73 | 7 | 1 | 93.81 | 5 | 3 | 32 | 0.61 | 0 | COc1cc2nc(N3CCN(C(=O)/C=C/c4cccc(F)c4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C] | true | null | COUFSDYBPKMKIF-VOTSOKGWSA-N |
CHEMBL6339 | COc1cc2nc(N3CCN(C(=O)C4CC5C=CC4C5)CC3)nc(N)c2cc1OC | InChI=1S/C22H27N5O3/c1-29-18-11-16-17(12-19(18)30-2)24-22(25-20(16)23)27-7-5-26(6-8-27)21(28)15-10-13-3-4-14(15)9-13/h3-4,11-15H,5-10H2,1-2H3,(H2,23,24,25) | BMYIHODBDZAJOJ-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 409.49 | 2.09 | 7 | 1 | 93.81 | 4 | 2 | 30 | 0.77 | 0 | COc1cc2nc(N3CCN(C(=O)C4CC5C=CC4C5)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][#C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C] | true | null | BMYIHODBDZAJOJ-UHFFFAOYSA-N |
CHEMBL6340 | C/C=C/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 | InChI=1S/C20H25N5O3/c1-4-5-6-7-18(26)24-8-10-25(11-9-24)20-22-15-13-17(28-3)16(27-2)12-14(15)19(21)23-20/h4-7,12-13H,8-11H2,1-3H3,(H2,21,22,23)/b5-4+,7-6+ | IGAQSPGTMPOCMT-YTXTXJHMSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 383.45 | 2.01 | 7 | 1 | 93.81 | 5 | 2 | 28 | 0.62 | 0 | C/C=C/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 | [C][/C][=C][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1] | true | null | IGAQSPGTMPOCMT-YTXTXJHMSA-N |
CHEMBL268768 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc(N)c2cc1OC | InChI=1S/C23H25N5O3/c1-30-19-14-17-18(15-20(19)31-2)25-23(26-22(17)24)28-12-10-27(11-13-28)21(29)9-8-16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,26)/b9-8+ | IKWCRLCFRBNCER-CMDGGOBGSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 419.49 | 2.59 | 7 | 1 | 93.81 | 5 | 3 | 31 | 0.64 | 0 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C] | true | null | IKWCRLCFRBNCER-CMDGGOBGSA-N |
CHEMBL6358 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc(N)c2cc1OC | InChI=1S/C23H24FN5O3/c1-31-19-13-17-18(14-20(19)32-2)26-23(27-22(17)25)29-11-9-28(10-12-29)21(30)8-5-15-3-6-16(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27)/b8-5+ | DOCNVAAXJTVMNS-VMPITWQZSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 437.48 | 2.73 | 7 | 1 | 93.81 | 5 | 3 | 32 | 0.61 | 0 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C] | true | null | DOCNVAAXJTVMNS-VMPITWQZSA-N |
CHEMBL6351 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)nc(N)c2cc1OC | InChI=1S/C23H24ClN5O3/c1-31-19-13-17-18(14-20(19)32-2)26-23(27-22(17)25)29-11-9-28(10-12-29)21(30)8-5-15-3-6-16(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27)/b8-5+ | XXAGUBHEBANERG-VMPITWQZSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 453.93 | 3.24 | 7 | 1 | 93.81 | 5 | 3 | 32 | 0.59 | 0 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C] | true | null | XXAGUBHEBANERG-VMPITWQZSA-N |
CHEMBL6342 | COc1cc2nc(N3CCN(C(=O)/C(F)=C/c4ccccc4)CC3)nc(N)c2cc1OC | InChI=1S/C23H24FN5O3/c1-31-19-13-16-18(14-20(19)32-2)26-23(27-21(16)25)29-10-8-28(9-11-29)22(30)17(24)12-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H2,25,26,27)/b17-12- | OJVQDVDDAFKCSK-ATVHPVEESA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 437.48 | 2.89 | 7 | 1 | 93.81 | 5 | 3 | 32 | 0.61 | 0 | COc1cc2nc(N3CCN(C(=O)/C(F)=C/c4ccccc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][Branch1][C][F][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C] | true | null | OJVQDVDDAFKCSK-ATVHPVEESA-N |
CHEMBL6218 | COc1cc2nc(N3CCN(C(=O)Nc4ccccc4)CC3)nc(N)c2cc1OC | InChI=1S/C21H24N6O3/c1-29-17-12-15-16(13-18(17)30-2)24-20(25-19(15)22)26-8-10-27(11-9-26)21(28)23-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,23,28)(H2,22,24,25) | LWEWMCLJACLWLE-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 408.46 | 2.58 | 7 | 2 | 105.84 | 4 | 3 | 30 | 0.68 | 0 | COc1cc2nc(N3CCN(C(=O)Nc4ccccc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C] | true | null | LWEWMCLJACLWLE-UHFFFAOYSA-N |
CHEMBL6219 | COC(=O)/C=C/C(=O)Nc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1 | InChI=1S/C28H30N6O6/c1-38-22-16-20-21(17-23(22)39-2)31-28(32-27(20)29)34-14-12-33(13-15-34)25(36)10-6-18-4-7-19(8-5-18)30-24(35)9-11-26(37)40-3/h4-11,16-17H,12-15H2,1-3H3,(H,30,35)(H2,29,31,32)/b10-6+,11-9+ | ZIGHRJYAWFIVQF-BBYAVRKXSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 546.58 | 2.26 | 10 | 2 | 149.21 | 8 | 3 | 40 | 0.32 | 1 | COC(=O)/C=C/C(=O)Nc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1 | [C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][N][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Rin... | true | null | ZIGHRJYAWFIVQF-BBYAVRKXSA-N |
CHEMBL6208 | COc1cc2nc(N3CCN(/C(S)=N/C4CCCCC4)CC3)nc(N)c2cc1OC | InChI=1S/C21H30N6O2S/c1-28-17-12-15-16(13-18(17)29-2)24-20(25-19(15)22)26-8-10-27(11-9-26)21(30)23-14-6-4-3-5-7-14/h12-14H,3-11H2,1-2H3,(H,23,30)(H2,22,24,25) | NJQZMRWOOJIQAI-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 430.58 | 2.97 | 7 | 2 | 89.1 | 4 | 2 | 30 | 0.44 | 0 | COc1cc2nc(N3CCN(/C(S)=N/C4CCCCC4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][/C][Branch1][C][S][=N][/C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C] | true | null | NJQZMRWOOJIQAI-UHFFFAOYSA-N |
CHEMBL429379 | COc1cc2nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc(N)c2cc1OC | InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26) | MXXRJJCMLRPJOF-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 421.5 | 2.4 | 7 | 1 | 93.81 | 4 | 2 | 31 | 0.76 | 0 | COc1cc2nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][C][=C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][C][Ring1][S][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C] | true | null | MXXRJJCMLRPJOF-UHFFFAOYSA-N |
CHEMBL415285 | COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc(N)c2cc1OC | InChI=1S/C21H25N5O4S/c1-14-4-6-15(7-5-14)31(27,28)26-10-8-25(9-11-26)21-23-17-13-19(30-3)18(29-2)12-16(17)20(22)24-21/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24) | GXPSJGHGAVNKAB-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 443.53 | 2.05 | 8 | 1 | 110.88 | 5 | 3 | 31 | 0.64 | 0 | COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C] | true | null | GXPSJGHGAVNKAB-UHFFFAOYSA-N |
CHEMBL264721 | COc1cc2nc(N3CCN(/C(S)=N/c4ccccc4)CC3)nc(N)c2cc1OC | InChI=1S/C21H24N6O2S/c1-28-17-12-15-16(13-18(17)29-2)24-20(25-19(15)22)26-8-10-27(11-9-26)21(30)23-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,23,30)(H2,22,24,25) | GMHALCSWFDUNRX-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 424.53 | 2.97 | 7 | 2 | 89.1 | 4 | 3 | 30 | 0.38 | 0 | COc1cc2nc(N3CCN(/C(S)=N/c4ccccc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][/C][Branch1][C][S][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C] | true | null | GMHALCSWFDUNRX-UHFFFAOYSA-N |
CHEMBL415286 | O=C(c1ccc(-n2ncc(=O)[nH]c2=O)cc1)c1cccs1 | InChI=1S/C14H9N3O3S/c18-12-8-15-17(14(20)16-12)10-5-3-9(4-6-10)13(19)11-2-1-7-21-11/h1-8H,(H,16,18,20) | RJEKIHQABSVVMV-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 299.31 | 1.21 | 6 | 1 | 84.82 | 3 | 3 | 21 | 0.74 | 0 | O=C(c1ccc(-n2ncc(=O)[nH]c2=O)cc1)c1cccs1 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C][=C][C][=C][S][Ring1][Branch1] | true | null | RJEKIHQABSVVMV-UHFFFAOYSA-N |
CHEMBL6226 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1Cc1ccccc1 | InChI=1S/C17H15N3O2/c1-12-9-15(20-17(22)19-16(21)11-18-20)8-7-14(12)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,19,21,22) | NRBLBHBWDRKIIY-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 293.33 | 1.82 | 4 | 1 | 67.75 | 3 | 3 | 22 | 0.8 | 0 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1Cc1ccccc1 | [C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | true | null | NRBLBHBWDRKIIY-UHFFFAOYSA-N |
CHEMBL6236 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1C(=O)c1ccc(Cl)cc1 | InChI=1S/C17H11Cl2N3O3/c1-9-6-12(22-17(25)21-14(23)8-20-22)7-13(19)15(9)16(24)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,23,25) | DRZJIUZHBUPPIJ-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 376.2 | 2.77 | 5 | 1 | 84.82 | 3 | 3 | 25 | 0.71 | 0 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1C(=O)c1ccc(Cl)cc1 | [C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][Branch1][C][Cl][=C][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | true | null | DRZJIUZHBUPPIJ-UHFFFAOYSA-N |
CHEMBL6237 | O=C(c1ccccc1)c1cccc(-n2ncc(=O)[nH]c2=O)c1 | InChI=1S/C16H11N3O3/c20-14-10-17-19(16(22)18-14)13-8-4-7-12(9-13)15(21)11-5-2-1-3-6-11/h1-10H,(H,18,20,22) | IHGFTWKQXYXZNJ-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 293.28 | 1.15 | 5 | 1 | 84.82 | 3 | 3 | 22 | 0.73 | 0 | O=C(c1ccccc1)c1cccc(-n2ncc(=O)[nH]c2=O)c1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][Ring1][=C] | true | null | IHGFTWKQXYXZNJ-UHFFFAOYSA-N |
CHEMBL6238 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(=O)c1ccc(Cl)cc1 | InChI=1S/C18H14ClN3O3/c1-10-7-14(22-18(25)21-15(23)9-20-22)8-11(2)16(10)17(24)12-3-5-13(19)6-4-12/h3-9H,1-2H3,(H,21,23,25) | VPEXBAVKVHINPE-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 355.78 | 2.42 | 5 | 1 | 84.82 | 3 | 3 | 25 | 0.73 | 0 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(=O)c1ccc(Cl)cc1 | [C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][Branch1][C][C][=C][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | true | null | VPEXBAVKVHINPE-UHFFFAOYSA-N |
CHEMBL266484 | Cc1cc(Cl)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1C | InChI=1S/C18H14ClN3O3/c1-10-7-12(19)3-5-14(10)17(24)15-6-4-13(8-11(15)2)22-18(25)21-16(23)9-20-22/h3-9H,1-2H3,(H,21,23,25) | OFUSQSZKDOPYKV-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 355.78 | 2.42 | 5 | 1 | 84.82 | 3 | 3 | 25 | 0.73 | 0 | Cc1cc(Cl)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1C | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C] | true | null | OFUSQSZKDOPYKV-UHFFFAOYSA-N |
CHEMBL6239 | CC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | InChI=1S/C11H8ClN3O3/c1-6(16)8-3-2-7(4-9(8)12)15-11(18)14-10(17)5-13-15/h2-5H,1H3,(H,14,17,18) | ZXFQGGGCNLQIQP-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 265.66 | 0.78 | 5 | 1 | 84.82 | 2 | 2 | 18 | 0.81 | 0 | CC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl] | true | null | ZXFQGGGCNLQIQP-UHFFFAOYSA-N |
CHEMBL6240 | O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | InChI=1S/C16H10ClN3O3/c17-13-8-11(20-16(23)19-14(21)9-18-20)6-7-12(13)15(22)10-4-2-1-3-5-10/h1-9H,(H,19,21,23) | QAIXHEHCPNLFRR-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 327.73 | 1.81 | 5 | 1 | 84.82 | 3 | 3 | 23 | 0.74 | 0 | O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl] | true | null | QAIXHEHCPNLFRR-UHFFFAOYSA-N |
CHEMBL6243 | Cc1cc(C)c(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)c(C)c1 | InChI=1S/C19H17N3O3/c1-11-8-12(2)17(13(3)9-11)18(24)14-4-6-15(7-5-14)22-19(25)21-16(23)10-20-22/h4-10H,1-3H3,(H,21,23,25) | VIVNULWXPVIIGJ-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 335.36 | 2.08 | 5 | 1 | 84.82 | 3 | 3 | 25 | 0.74 | 0 | Cc1cc(C)c(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | true | null | VIVNULWXPVIIGJ-UHFFFAOYSA-N |
CHEMBL6272 | O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 | InChI=1S/C16H10ClN3O3/c17-12-5-1-10(2-6-12)15(22)11-3-7-13(8-4-11)20-16(23)19-14(21)9-18-20/h1-9H,(H,19,21,23) | YFCMCLDTQXKALJ-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 327.73 | 1.81 | 5 | 1 | 84.82 | 3 | 3 | 23 | 0.74 | 0 | O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C] | true | null | YFCMCLDTQXKALJ-UHFFFAOYSA-N |
CHEMBL269496 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(O)c1ccc(Cl)cc1 | InChI=1S/C17H14ClN3O3/c1-10-8-13(21-17(24)20-15(22)9-19-21)6-7-14(10)16(23)11-2-4-12(18)5-3-11/h2-9,16,23H,1H3,(H,20,22,24) | RIPQISUYKHFAQD-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 343.77 | 1.96 | 5 | 2 | 87.98 | 3 | 3 | 24 | 0.76 | 0 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(O)c1ccc(Cl)cc1 | [C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | true | null | RIPQISUYKHFAQD-UHFFFAOYSA-N |
CHEMBL6283 | c1cncc(CN2CCN(CC3CCCCN3)CC2)c1 | InChI=1S/C16H26N4/c1-2-7-18-16(5-1)14-20-10-8-19(9-11-20)13-15-4-3-6-17-12-15/h3-4,6,12,16,18H,1-2,5,7-11,13-14H2 | DRPRVZRXXKNQLM-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 274.41 | 1.34 | 4 | 1 | 31.4 | 4 | 1 | 20 | 0.9 | 0 | c1cncc(CN2CCN(CC3CCCCN3)CC2)c1 | [C][=C][N][=C][C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2] | true | null | DRPRVZRXXKNQLM-UHFFFAOYSA-N |
CHEMBL6284 | c1cc(CN2CCN(CC3CCCCN3)CC2)ccn1 | InChI=1S/C16H26N4/c1-2-6-18-16(3-1)14-20-11-9-19(10-12-20)13-15-4-7-17-8-5-15/h4-5,7-8,16,18H,1-3,6,9-14H2 | MOELVVIGJQKOLV-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 274.41 | 1.34 | 4 | 1 | 31.4 | 4 | 1 | 20 | 0.9 | 0 | c1cc(CN2CCN(CC3CCCCN3)CC2)ccn1 | [C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][Ring1][=N][=C][C][=N][Ring2][Ring1][Ring2] | true | null | MOELVVIGJQKOLV-UHFFFAOYSA-N |
CHEMBL6277 | CN1CCCCC1CN1CCN(Cc2ccncc2)CC1 | InChI=1S/C17H28N4/c1-19-9-3-2-4-17(19)15-21-12-10-20(11-13-21)14-16-5-7-18-8-6-16/h5-8,17H,2-4,9-15H2,1H3 | PZJPTHPHWYPBQZ-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 288.44 | 1.68 | 4 | 0 | 22.61 | 4 | 1 | 21 | 0.84 | 0 | CN1CCCCC1CN1CCN(Cc2ccncc2)CC1 | [C][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | true | null | PZJPTHPHWYPBQZ-UHFFFAOYSA-N |
CHEMBL268830 | CN1CCCCC1CN1CCN(Cc2cccnc2)CC1 | InChI=1S/C17H28N4/c1-19-8-3-2-6-17(19)15-21-11-9-20(10-12-21)14-16-5-4-7-18-13-16/h4-5,7,13,17H,2-3,6,8-12,14-15H2,1H3 | HCDQDLCIQSKJEO-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 288.44 | 1.68 | 4 | 0 | 22.61 | 4 | 1 | 21 | 0.84 | 0 | CN1CCCCC1CN1CCN(Cc2cccnc2)CC1 | [C][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | true | null | HCDQDLCIQSKJEO-UHFFFAOYSA-N |
CHEMBL6290 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)nc(N)c2cc1OC | InChI=1S/C23H24BrN5O3/c1-31-19-13-17-18(14-20(19)32-2)26-23(27-22(17)25)29-11-9-28(10-12-29)21(30)8-5-15-3-6-16(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27)/b8-5+ | MHIHVTNOKUCTSW-VMPITWQZSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 498.38 | 3.35 | 7 | 1 | 93.81 | 5 | 3 | 32 | 0.54 | 0 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C] | true | null | MHIHVTNOKUCTSW-VMPITWQZSA-N |
CHEMBL6308 | CCCC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 | InChI=1S/C13H13N3O3/c1-2-3-11(17)9-4-6-10(7-5-9)16-13(19)15-12(18)8-14-16/h4-8H,2-3H2,1H3,(H,15,18,19) | UCDCRZKJVUTXFG-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 259.26 | 0.9 | 5 | 1 | 84.82 | 4 | 2 | 19 | 0.83 | 0 | CCCC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 | [C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C] | true | null | UCDCRZKJVUTXFG-UHFFFAOYSA-N |
CHEMBL268150 | CC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 | InChI=1S/C11H9N3O3/c1-7(15)8-2-4-9(5-3-8)14-11(17)13-10(16)6-12-14/h2-6H,1H3,(H,13,16,17) | PTJBGRVKWAWYMN-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 231.21 | 0.12 | 5 | 1 | 84.82 | 2 | 2 | 17 | 0.74 | 0 | CC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C] | true | null | PTJBGRVKWAWYMN-UHFFFAOYSA-N |
CHEMBL6293 | O=c1cnn(-c2ccc(-c3ccc4oc5ccc(Cl)cc5c(=O)c4c3)cc2)c(=O)[nH]1 | InChI=1S/C22H12ClN3O4/c23-14-4-8-19-17(10-14)21(28)16-9-13(3-7-18(16)30-19)12-1-5-15(6-2-12)26-22(29)25-20(27)11-24-26/h1-11H,(H,25,27,29) | AXNYGOALTATYES-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 417.81 | 3.5 | 6 | 1 | 97.96 | 2 | 5 | 30 | 0.44 | 0 | O=c1cnn(-c2ccc(-c3ccc4oc5ccc(Cl)cc5c(=O)c4c3)cc2)c(=O)[nH]1 | [O][=C][C][=N][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][=N] | true | null | AXNYGOALTATYES-UHFFFAOYSA-N |
CHEMBL447227 | COc1cc2nc(N3CCN(C(=O)c4ccc(N=C=S)c(I)c4)CC3)nc(N)c2cc1OC | InChI=1S/C22H21IN6O3S/c1-31-18-10-14-17(11-19(18)32-2)26-22(27-20(14)24)29-7-5-28(6-8-29)21(30)13-3-4-16(25-12-33)15(23)9-13/h3-4,9-11H,5-8H2,1-2H3,(H2,24,26,27) | CZNDELGMGXKRTL-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 576.42 | 3.53 | 9 | 1 | 106.17 | 5 | 3 | 33 | 0.28 | 1 | COc1cc2nc(N3CCN(C(=O)c4ccc(N=C=S)c(I)c4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][Branch1][C][I][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C] | true | null | CZNDELGMGXKRTL-UHFFFAOYSA-N |
CHEMBL6302 | COc1cc2nc(N3CCN(/C(S)=N/c4ccc(NC(=S)N5CC5)cc4)CC3)nc(N)c2cc1OC | InChI=1S/C24H28N8O2S2/c1-33-19-13-17-18(14-20(19)34-2)28-22(29-21(17)25)30-7-9-31(10-8-30)23(35)26-15-3-5-16(6-4-15)27-24(36)32-11-12-32/h3-6,13-14H,7-12H2,1-2H3,(H,26,35)(H,27,36)(H2,25,28,29) | ZDTUYWZUJAPFKV-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 524.68 | 2.98 | 8 | 3 | 104.14 | 5 | 3 | 36 | 0.15 | 1 | COc1cc2nc(N3CCN(/C(S)=N/c4ccc(NC(=S)N5CC5)cc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][/C][Branch1][C][S][=N][/C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=S][N][C][C][Ring1][Ring1][C][=C][Ring1][N][C][C][Ring2][Ring1][Branch1][=N][C][Branch1][C][N][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][O][C] | true | null | ZDTUYWZUJAPFKV-UHFFFAOYSA-N |
CHEMBL268831 | CN1CCC[C@H]1CN1CCN(Cc2ccncc2)CC1 | InChI=1S/C16H26N4/c1-18-8-2-3-16(18)14-20-11-9-19(10-12-20)13-15-4-6-17-7-5-15/h4-7,16H,2-3,8-14H2,1H3/t16-/m0/s1 | ISORIJBJWAUNMX-INIZCTEOSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 274.41 | 1.29 | 4 | 0 | 22.61 | 4 | 1 | 20 | 0.83 | 0 | CN1CCC[C@H]1CN1CCN(Cc2ccncc2)CC1 | [C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | true | null | ISORIJBJWAUNMX-INIZCTEOSA-N |
CHEMBL267915 | CN1CCC[C@H]1CN1CCN(Cc2cccnc2)CC1 | InChI=1S/C16H26N4/c1-18-7-3-5-16(18)14-20-10-8-19(9-11-20)13-15-4-2-6-17-12-15/h2,4,6,12,16H,3,5,7-11,13-14H2,1H3/t16-/m0/s1 | ULRNQAZROUDCII-INIZCTEOSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 274.41 | 1.29 | 4 | 0 | 22.61 | 4 | 1 | 20 | 0.83 | 0 | CN1CCC[C@H]1CN1CCN(Cc2cccnc2)CC1 | [C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | true | null | ULRNQAZROUDCII-INIZCTEOSA-N |
CHEMBL2 | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) | IENZQIKPVFGBNW-UHFFFAOYSA-N | Small molecule | 4 | 1,976 | 1 | 0 | 1 | 0 | 0 | 1 | 383.41 | 1.78 | 8 | 1 | 106.95 | 4 | 3 | 28 | 0.73 | 0 | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C] | true | null | IENZQIKPVFGBNW-UHFFFAOYSA-N |
CHEMBL6306 | COC(=O)/C=C/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 | InChI=1S/C21H25N5O5/c1-29-16-12-14-15(13-17(16)30-2)23-21(24-20(14)22)26-10-8-25(9-11-26)18(27)6-4-5-7-19(28)31-3/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24)/b6-4+,7-5+ | LSWGVLAKCJCDNW-YDFGWWAZSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 427.46 | 1.16 | 9 | 1 | 120.11 | 6 | 2 | 31 | 0.41 | 0 | COC(=O)/C=C/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 | [C][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1] | true | null | LSWGVLAKCJCDNW-YDFGWWAZSA-N |
CHEMBL415103 | COc1cc2nc(N3CCN(C(=O)C4OC4c4ccccc4)CC3)nc(N)c2cc1OC | InChI=1S/C23H25N5O4/c1-30-17-12-15-16(13-18(17)31-2)25-23(26-21(15)24)28-10-8-27(9-11-28)22(29)20-19(32-20)14-6-4-3-5-7-14/h3-7,12-13,19-20H,8-11H2,1-2H3,(H2,24,25,26) | HCCHLOLDFKYQCN-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 435.48 | 2.02 | 8 | 1 | 106.34 | 5 | 3 | 32 | 0.61 | 0 | COc1cc2nc(N3CCN(C(=O)C4OC4c4ccccc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C] | true | null | HCCHLOLDFKYQCN-UHFFFAOYSA-N |
CHEMBL6321 | COc1cc2nc(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)nc(N)c2cc1OC | InChI=1S/C24H25N5O4/c1-32-20-14-17-18(15-21(20)33-2)26-24(27-23(17)25)29-12-10-28(11-13-29)22(31)9-8-19(30)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27)/b9-8+ | DZZRILBQFKPYLY-CMDGGOBGSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 447.5 | 2.32 | 8 | 1 | 110.88 | 6 | 3 | 33 | 0.45 | 0 | COc1cc2nc(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C] | true | null | DZZRILBQFKPYLY-CMDGGOBGSA-N |
CHEMBL6323 | COc1cc2nc(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)nc(N)c2cc1OC | InChI=1S/C25H25N5O3/c1-32-21-14-19-20(15-22(21)33-2)27-25(28-23(19)26)30-11-9-29(10-12-30)24(31)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,13-15H,9-12H2,1-2H3,(H2,26,27,28) | RNQYGMOUFHXINE-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 443.51 | 3.34 | 7 | 1 | 93.81 | 4 | 4 | 33 | 0.52 | 0 | COc1cc2nc(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C] | true | null | RNQYGMOUFHXINE-UHFFFAOYSA-N |
CHEMBL6313 | COc1cc2nc(N3CCN(/C(S)=N/c4ccc(N=[N+]=[N-])cc4)CC3)nc(N)c2cc1OC | InChI=1S/C21H23N9O2S/c1-31-17-11-15-16(12-18(17)32-2)25-20(26-19(15)22)29-7-9-30(10-8-29)21(33)24-13-3-5-14(6-4-13)27-28-23/h3-6,11-12H,7-10H2,1-2H3,(H,24,33)(H2,22,25,26) | HWUDYZUPBWBIKE-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 465.54 | 3.91 | 8 | 2 | 137.86 | 5 | 3 | 33 | 0.15 | 0 | COc1cc2nc(N3CCN(/C(S)=N/c4ccc(N=[N+]=[N-])cc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][/C][Branch1][C][S][=N][/C][=C][C][=C][Branch1][Ring2][N][=N+1][=N-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C] | true | null | HWUDYZUPBWBIKE-UHFFFAOYSA-N |
CHEMBL266081 | COc1cc2nc(N3CCN(C(=O)c4cccc(CCl)c4)CC3)nc(N)c2cc1OC | InChI=1S/C22H24ClN5O3/c1-30-18-11-16-17(12-19(18)31-2)25-22(26-20(16)24)28-8-6-27(7-9-28)21(29)15-5-3-4-14(10-15)13-23/h3-5,10-12H,6-9,13H2,1-2H3,(H2,24,25,26) | KRFFYWFYIARGFH-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 441.92 | 2.93 | 7 | 1 | 93.81 | 5 | 3 | 31 | 0.61 | 0 | COc1cc2nc(N3CCN(C(=O)c4cccc(CCl)c4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][S][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C] | true | null | KRFFYWFYIARGFH-UHFFFAOYSA-N |
CHEMBL6314 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(N=C=S)cc4)CC3)nc(N)c2cc1OC | InChI=1S/C24H24N6O3S/c1-32-20-13-18-19(14-21(20)33-2)27-24(28-23(18)25)30-11-9-29(10-12-30)22(31)8-5-16-3-6-17(7-4-16)26-15-34/h3-8,13-14H,9-12H2,1-2H3,(H2,25,27,28)/b8-5+ | ZHMJIRWYALNKFS-VMPITWQZSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 476.56 | 3.33 | 9 | 1 | 106.17 | 6 | 3 | 34 | 0.33 | 0 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(N=C=S)cc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][S][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][O][C] | true | null | ZHMJIRWYALNKFS-VMPITWQZSA-N |
CHEMBL6343 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(NC(=O)CBr)cc4)CC3)nc(N)c2cc1OC | InChI=1S/C25H27BrN6O4/c1-35-20-13-18-19(14-21(20)36-2)29-25(30-24(18)27)32-11-9-31(10-12-32)23(34)8-5-16-3-6-17(7-4-16)28-22(33)15-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,28,33)(H2,27,29,30)/b8-5+ | WIQUTGGWWJYKFM-VMPITWQZSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 555.43 | 2.92 | 8 | 2 | 122.91 | 7 | 3 | 36 | 0.34 | 1 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(NC(=O)CBr)cc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring2][Ring2][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Br][C][=C][Ring1][O][C][C][Ring2][Ring1][Branch1][=N][C][Branch1][C][N][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][O][C] | true | null | WIQUTGGWWJYKFM-VMPITWQZSA-N |
CHEMBL204146 | O=c1oc2c(O)c(O)ccc2c2ccc(O)cc12 | InChI=1S/C13H8O5/c14-6-1-2-7-8-3-4-10(15)11(16)12(8)18-13(17)9(7)5-6/h1-5,14-16H | YDELCCFAMXESST-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 244.2 | 2.06 | 5 | 3 | 90.9 | 0 | 3 | 18 | 0.32 | 0 | O=c1oc2c(O)c(O)ccc2c2ccc(O)cc12 | [O][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][P][Ring1][#Branch1] | true | null | YDELCCFAMXESST-UHFFFAOYSA-N |
CHEMBL6355 | O=c1oc2ccccc2c2ccccc12 | InChI=1S/C13H8O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H | TVKNXKLYVUVOCV-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 1 | 0 | 0 | 0 | 196.21 | 2.95 | 2 | 0 | 30.21 | 0 | 3 | 15 | 0.41 | 0 | O=c1oc2ccccc2c2ccccc12 | [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] | true | null | TVKNXKLYVUVOCV-UHFFFAOYSA-N |
CHEMBL6364 | O=c1oc2c(O)c(O)ccc2c2ccccc12 | InChI=1S/C13H8O4/c14-10-6-5-8-7-3-1-2-4-9(7)13(16)17-12(8)11(10)15/h1-6,14-15H | XVLDXKNPWFEZHU-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 228.2 | 2.36 | 4 | 2 | 70.67 | 0 | 3 | 17 | 0.35 | 0 | O=c1oc2c(O)c(O)ccc2c2ccccc12 | [O][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | true | null | XVLDXKNPWFEZHU-UHFFFAOYSA-N |
CHEMBL6365 | O=c1oc2ccccc2c2cc(O)c(O)cc12 | InChI=1S/C13H8O4/c14-10-5-8-7-3-1-2-4-12(7)17-13(16)9(8)6-11(10)15/h1-6,14-15H | RNGUQXOVPRCDIT-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 228.2 | 2.36 | 4 | 2 | 70.67 | 0 | 3 | 17 | 0.35 | 0 | O=c1oc2ccccc2c2cc(O)c(O)cc12 | [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][S][Ring1][Branch2] | true | null | RNGUQXOVPRCDIT-UHFFFAOYSA-N |
CHEMBL266458 | O=c1oc2cc(O)c(O)cc2c2cc(O)c(O)cc12 | InChI=1S/C13H8O6/c14-8-1-5-6-2-9(15)11(17)4-12(6)19-13(18)7(5)3-10(8)16/h1-4,14-17H | OSFIGXJLZQHGJN-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 260.2 | 1.77 | 6 | 4 | 111.13 | 0 | 3 | 19 | 0.28 | 0 | O=c1oc2cc(O)c(O)cc2c2cc(O)c(O)cc12 | [O][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring2][Ring1][C][Ring1][Branch2] | true | null | OSFIGXJLZQHGJN-UHFFFAOYSA-N |
CHEMBL6366 | COc1cc2nc(N3CCN(C(=O)COc4ccccc4)CC3)nc(N)c2cc1OC | InChI=1S/C22H25N5O4/c1-29-18-12-16-17(13-19(18)30-2)24-22(25-21(16)23)27-10-8-26(9-11-27)20(28)14-31-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,24,25) | NRCCKHYOMABEPC-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 423.47 | 1.96 | 8 | 1 | 103.04 | 6 | 3 | 31 | 0.64 | 0 | COc1cc2nc(N3CCN(C(=O)COc4ccccc4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C] | true | null | NRCCKHYOMABEPC-UHFFFAOYSA-N |
CHEMBL216458 | C=C(C=O)C[C@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C/C=C\[C@H]4O[C@H]3C[C@H]2O1 | InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28+,29-,30+,31+,32+... | LYTCVQQGCSNFJU-LKGYBJPKSA-N | Small molecule | null | null | 0 | -1 | 1 | 0 | 0 | 0 | 895.1 | 5.47 | 14 | 1 | 155.9 | 3 | 0 | 64 | 0.16 | 3 | C=C(C=O)C[C@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C/C=C\[C@H]4O[C@H]3C[C@H]2O1 | [C][=C][Branch1][Ring1][C][=O][C][C@H1][C][C@H1][Branch1][C][O][C@][Branch1][C][C][O][C@@H1][C][C@@H1][O][C@@H1][C][C@][Branch1][C][C][O][C@][Branch1][C][C][C][C][C@@H1][O][C@@H1][C][C@][Branch1][C][C][O][C@@H1][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C@H1][Ring1][Branch2][C][C@H1][Ring1][=N][O][C@H1][Ring1][P][C]... | true | null | LYTCVQQGCSNFJU-LKGYBJPKSA-N |
CHEMBL3 | CN1CCC[C@H]1c1cccnc1 | InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 | SNICXCGAKADSCV-JTQLQIEISA-N | Small molecule | 4 | 1,984 | 1 | 0 | 1 | 0 | 0 | 1 | 162.24 | 1.85 | 2 | 0 | 16.13 | 1 | 1 | 12 | 0.63 | 0 | CN1CCC[C@H]1c1cccnc1 | [C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | true | null | SNICXCGAKADSCV-JTQLQIEISA-N |
CHEMBL6200 | c1cncc([C@@H]2CCCN2)c1 | InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1 | MYKUKUCHPMASKF-VIFPVBQESA-N | Small molecule | 1 | null | 0 | 0 | 1 | 0 | 0 | 0 | 148.21 | 1.51 | 2 | 1 | 24.92 | 1 | 1 | 11 | 0.65 | 0 | c1cncc([C@@H]2CCCN2)c1 | [C][=C][N][=C][C][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][=C][Ring1][O] | true | null | MYKUKUCHPMASKF-VIFPVBQESA-N |
CHEMBL266886 | CCC(C)(C)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 | InChI=1S/C31H43N3O10/c1-10-31(2,3)32-30(37)44-18-21-17-33(28(35)19-13-22(38-4)26(42-8)23(14-19)39-5)11-12-34(21)29(36)20-15-24(40-6)27(43-9)25(16-20)41-7/h13-16,21H,10-12,17-18H2,1-9H3,(H,32,37) | LKBCROIQZFFNCS-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 617.7 | 3.62 | 10 | 1 | 134.33 | 12 | 2 | 44 | 0.38 | 1 | CCC(C)(C)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring... | true | null | LKBCROIQZFFNCS-UHFFFAOYSA-N |
CHEMBL269132 | COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)NC(C)CC(C)C)C2)cc(OC)c1OC | InChI=1S/C32H45N3O10/c1-19(2)12-20(3)33-32(38)45-18-23-17-34(30(36)21-13-24(39-4)28(43-8)25(14-21)40-5)10-11-35(23)31(37)22-15-26(41-6)29(44-9)27(16-22)42-7/h13-16,19-20,23H,10-12,17-18H2,1-9H3,(H,33,38) | VJAMGEUEUBUVCW-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 631.72 | 3.87 | 10 | 1 | 134.33 | 13 | 2 | 45 | 0.35 | 1 | COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)NC(C)CC(C)C)C2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring2][Rin... | true | null | VJAMGEUEUBUVCW-UHFFFAOYSA-N |
CHEMBL269133 | CCCC(C)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 | InChI=1S/C31H43N3O10/c1-9-10-19(2)32-31(37)44-18-22-17-33(29(35)20-13-23(38-3)27(42-7)24(14-20)39-4)11-12-34(22)30(36)21-15-25(40-5)28(43-8)26(16-21)41-6/h13-16,19,22H,9-12,17-18H2,1-8H3,(H,32,37) | SGVUFQYRNRMBDS-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 617.7 | 3.62 | 10 | 1 | 134.33 | 13 | 2 | 44 | 0.36 | 1 | CCCC(C)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][... | true | null | SGVUFQYRNRMBDS-UHFFFAOYSA-N |
CHEMBL6346 | O=C(C1CCCCN1)N1CCN(Cc2cccnc2)CC1 | InChI=1S/C16H24N4O/c21-16(15-5-1-2-7-18-15)20-10-8-19(9-11-20)13-14-4-3-6-17-12-14/h3-4,6,12,15,18H,1-2,5,7-11,13H2 | SHVTUGFWWFPRNZ-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 288.4 | 0.87 | 4 | 1 | 48.47 | 3 | 1 | 21 | 0.9 | 0 | O=C(C1CCCCN1)N1CCN(Cc2cccnc2)CC1 | [O][=C][Branch1][=Branch2][C][C][C][C][C][N][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | true | null | SHVTUGFWWFPRNZ-UHFFFAOYSA-N |
CHEMBL414181 | c1cncc(CN2CCN(C[C@@H]3CCCN3)CC2)c1 | InChI=1S/C15H24N4/c1-3-14(11-16-5-1)12-18-7-9-19(10-8-18)13-15-4-2-6-17-15/h1,3,5,11,15,17H,2,4,6-10,12-13H2/t15-/m0/s1 | QBFPSJCRZCHYJC-HNNXBMFYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 260.38 | 0.95 | 4 | 1 | 31.4 | 4 | 1 | 19 | 0.87 | 0 | c1cncc(CN2CCN(C[C@@H]3CCCN3)CC2)c1 | [C][=C][N][=C][C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1] | true | null | QBFPSJCRZCHYJC-HNNXBMFYSA-N |
CHEMBL6334 | c1cc(CN2CCN(C[C@@H]3CCCN3)CC2)ccn1 | InChI=1S/C15H24N4/c1-2-15(17-5-1)13-19-10-8-18(9-11-19)12-14-3-6-16-7-4-14/h3-4,6-7,15,17H,1-2,5,8-13H2/t15-/m0/s1 | VPZLPAKJZIZIHZ-HNNXBMFYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 260.39 | 0.95 | 4 | 1 | 31.4 | 4 | 1 | 19 | 0.87 | 0 | c1cc(CN2CCN(C[C@@H]3CCCN3)CC2)ccn1 | [C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][Ring1][N][=C][C][=N][Ring2][Ring1][Ring1] | true | null | VPZLPAKJZIZIHZ-HNNXBMFYSA-N |
CHEMBL263076 | O=c1oc2c(O)c(O)ccc2c2cc(F)ccc12 | InChI=1S/C13H7FO4/c14-6-1-2-8-9(5-6)7-3-4-10(15)11(16)12(7)18-13(8)17/h1-5,15-16H | DTDCPMLDXTXQEE-UHFFFAOYSA-N | Small molecule | null | null | 0 | -1 | 0 | 0 | 0 | 0 | 246.19 | 2.5 | 4 | 2 | 70.67 | 0 | 3 | 18 | 0.36 | 0 | O=c1oc2c(O)c(O)ccc2c2cc(F)ccc12 | [O][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][P][Ring1][#Branch1] | true | null | DTDCPMLDXTXQEE-UHFFFAOYSA-N |
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ChEMBL 36 SELFIES
Pre-training dataset for ModernMolBERT. Contains ~2.4M drug-like small molecules from ChEMBL 36 represented as SELFIES strings.
Dataset details
| field | value |
|---|---|
| source | lukaskim/ChEMBL-36 |
| representation | SELFIES |
| train rows | 2,390,314 |
| validation rows | 24,228 |
| total rows | 2,414,542 |
| min heavy atoms | 3 |
| max heavy atoms | 100 |
| max MW | 1000.0 |
| deduplicated by | InChIKey |
| split method | deterministic hash on InChIKey |
| valid fraction | 0.01 |
Preparation stats
- Input rows: 2,854,815
- After deduplication: 2,854,815
- Valid SELFIES conversions: 2,854,762
- After physicochemical filters: 2,414,542
- Dropped (invalid or filtered): 440,273
Columns
| column | description |
|---|---|
selfies |
SELFIES string (primary pre-training input) |
canonical_smiles |
original ChEMBL SMILES |
smiles_canonical_clean |
RDKit-canonicalized SMILES |
standard_inchi_key |
InChIKey used for deduplication and splitting |
chembl_id |
ChEMBL compound identifier |
qed_weighted |
QED drug-likeness score |
heavy_atoms, mw_freebase, alogp, ... |
Physicochemical descriptors from ChEMBL |
Usage
from datasets import load_dataset
ds = load_dataset('HauserGroup/ChEMBL36-SELFIES')
print(ds['train'][0]['selfies'])
Versions
- datasets: 4.8.5
- rdkit: 2026.03.1
- selfies: 2.1.1
- pandas: 3.0.3
- pyarrow: 24.0.0
License
ChEMBL data is released under CC BY-SA 3.0. The prepared dataset files in this repository are released under CC BY 4.0.
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