{"molecules": [{"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6329", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6329", "molecule_chembl_id": "CHEMBL6329", "parent_chembl_id": "CHEMBL6329"}, "molecule_properties": {"alogp": "2.11", "aromatic_rings": 3, "full_molformula": "C17H12ClN3O3", "full_mwt": "341.75", "hba": 5, "hbd": 1, "heavy_atoms": 24, "mw_freebase": "341.75", "np_likeness_score": "-1.56", "num_ro5_violations": 0, "psa": "84.82", "qed_weighted": "0.74", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl", "molfile": "\n RDKit 2D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7792 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7417 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 6 1 0\n 6 13 1 0\n 7 9 1 0\n 8 5 1 0\n 9 3 1 0\n 10 2 1 0\n 11 12 1 0\n 12 10 2 0\n 13 17 2 0\n 14 1 2 0\n 15 8 2 0\n 16 5 2 0\n 17 10 1 0\n 18 9 2 0\n 19 15 1 0\n 20 8 1 0\n 21 11 1 0\n 22 15 1 0\n 23 20 2 0\n 24 23 1 0\n 4 7 2 0\n 11 6 2 0\n 22 24 2 0\nM END\n> \nCHEMBL6329\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "OWRSAHYFSSNENM-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6328", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6328", "molecule_chembl_id": "CHEMBL6328", "parent_chembl_id": "CHEMBL6328"}, "molecule_properties": {"alogp": "1.33", "aromatic_rings": 3, "full_molformula": "C18H12N4O3", "full_mwt": "332.32", "hba": 6, "hbd": 1, "heavy_atoms": 25, "mw_freebase": "332.32", "np_likeness_score": "-1.59", "num_ro5_violations": 0, "psa": "108.61", "qed_weighted": "0.73", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(C#N)cc1", "molfile": "\n RDKit 2D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3792 -6.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8625 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7417 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 7 1 0\n 6 13 1 0\n 7 3 1 0\n 8 2 1 0\n 9 6 1 0\n 10 12 1 0\n 11 14 3 0\n 12 8 2 0\n 13 17 2 0\n 14 22 1 0\n 15 1 2 0\n 16 9 1 0\n 17 8 1 0\n 18 9 2 0\n 19 7 2 0\n 20 16 2 0\n 21 16 1 0\n 22 23 1 0\n 23 21 2 0\n 24 20 1 0\n 25 10 1 0\n 4 5 2 0\n 10 6 2 0\n 24 22 2 0\nM END\n> \nCHEMBL6328\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "ZJYUMURGSZQFMH-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL265667", "molecule_hierarchy": {"active_chembl_id": "CHEMBL265667", "molecule_chembl_id": "CHEMBL265667", "parent_chembl_id": "CHEMBL265667"}, "molecule_properties": {"alogp": "2.27", "aromatic_rings": 3, "full_molformula": "C18H16ClN3O3", "full_mwt": "357.80", "hba": 5, "hbd": 2, "heavy_atoms": 25, "mw_freebase": "357.80", "np_likeness_score": "-0.82", "num_ro5_violations": 0, "psa": "87.98", "qed_weighted": "0.75", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(O)c1ccc(Cl)cc1", "molfile": "\n RDKit 2D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n 3.8042 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3167 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8042 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8417 -1.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3167 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3167 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8417 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3167 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7917 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8375 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8000 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8375 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3167 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2875 -1.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8375 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3167 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8292 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3500 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8667 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7917 -4.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8667 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3542 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3917 -5.4917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2750 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3542 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 2 1 0\n 6 10 1 0\n 7 8 1 0\n 8 3 1 0\n 9 11 1 0\n 10 12 2 0\n 11 5 2 0\n 12 5 1 0\n 13 6 1 0\n 14 1 2 0\n 15 13 1 0\n 16 8 2 0\n 17 15 2 0\n 18 15 1 0\n 19 21 1 0\n 20 13 1 0\n 21 18 2 0\n 22 17 1 0\n 23 19 1 0\n 24 9 1 0\n 25 10 1 0\n 4 7 2 0\n 9 6 2 0\n 22 19 2 0\nM END\n> \nCHEMBL265667\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "YOMWDCALSDWFSV-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6362", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6362", "molecule_chembl_id": "CHEMBL6362", "parent_chembl_id": "CHEMBL6362"}, "molecule_properties": {"alogp": "1.46", "aromatic_rings": 3, "full_molformula": "C17H13N3O3", "full_mwt": "307.31", "hba": 5, "hbd": 1, "heavy_atoms": 23, "mw_freebase": "307.31", "np_likeness_score": "-1.10", "num_ro5_violations": 0, "psa": "84.82", "qed_weighted": "0.74", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "Cc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1", "molfile": "\n RDKit 2D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n 6.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3417 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3750 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8167 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3292 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8875 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9250 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 6 1 0\n 6 3 1 0\n 7 10 1 0\n 8 2 1 0\n 9 1 2 0\n 10 16 2 0\n 11 7 1 0\n 12 6 2 0\n 13 7 2 0\n 14 8 1 0\n 15 8 2 0\n 16 15 1 0\n 17 14 2 0\n 18 11 2 0\n 19 11 1 0\n 20 19 2 0\n 21 18 1 0\n 22 20 1 0\n 23 22 1 0\n 4 5 2 0\n 10 17 1 0\n 21 22 2 0\nM END\n> \nCHEMBL6362\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "PSOPUAQFGCRDIP-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL267864", "molecule_hierarchy": {"active_chembl_id": "CHEMBL267864", "molecule_chembl_id": "CHEMBL267864", "parent_chembl_id": "CHEMBL267864"}, "molecule_properties": {"alogp": "2.11", "aromatic_rings": 3, "full_molformula": "C17H12ClN3O3", "full_mwt": "341.75", "hba": 5, "hbd": 1, "heavy_atoms": 24, "mw_freebase": "341.75", "np_likeness_score": "-1.49", "num_ro5_violations": 0, "psa": "84.82", "qed_weighted": "0.74", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1", "molfile": "\n RDKit 2D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8625 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7417 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 7 1 0\n 6 12 1 0\n 7 3 1 0\n 8 2 1 0\n 9 6 1 0\n 10 11 1 0\n 11 8 2 0\n 12 15 2 0\n 13 1 2 0\n 14 9 1 0\n 15 8 1 0\n 16 9 2 0\n 17 7 2 0\n 18 14 2 0\n 19 14 1 0\n 20 21 1 0\n 21 19 2 0\n 22 18 1 0\n 23 20 1 0\n 24 10 1 0\n 4 5 2 0\n 10 6 2 0\n 22 20 2 0\nM END\n> \nCHEMBL267864\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "KEZNSCMBVRNOHO-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6363", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6363", "molecule_chembl_id": "CHEMBL6363", "parent_chembl_id": "CHEMBL6363"}, "molecule_properties": {"alogp": "1.46", "aromatic_rings": 3, "full_molformula": "C17H13N3O3", "full_mwt": "307.31", "hba": 5, "hbd": 1, "heavy_atoms": 23, "mw_freebase": "307.31", "np_likeness_score": "-1.30", "num_ro5_violations": 0, "psa": "84.82", "qed_weighted": "0.74", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1", "molfile": "\n RDKit 2D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7417 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 7 1 0\n 6 12 1 0\n 7 3 1 0\n 8 2 1 0\n 9 6 1 0\n 10 11 1 0\n 11 8 2 0\n 12 14 2 0\n 13 1 2 0\n 14 8 1 0\n 15 9 2 0\n 16 9 1 0\n 17 7 2 0\n 18 10 1 0\n 19 16 1 0\n 20 16 2 0\n 21 20 1 0\n 22 19 2 0\n 23 21 2 0\n 4 5 2 0\n 10 6 2 0\n 22 23 1 0\nM END\n> \nCHEMBL6363\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "ZKEKOOJDMYTEMP-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6352", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6352", "molecule_chembl_id": "CHEMBL6352", "parent_chembl_id": "CHEMBL6352"}, "molecule_properties": {"alogp": "2.88", "aromatic_rings": 3, "full_molformula": "C17H11BrClN3O3", "full_mwt": "420.65", "hba": 5, "hbd": 1, "heavy_atoms": 25, "mw_freebase": "420.65", "np_likeness_score": "-1.58", "num_ro5_violations": 0, "psa": "84.82", "qed_weighted": "0.66", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "Cc1cc(Br)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl", "molfile": "\n RDKit 2D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n 2.3667 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -3.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3667 -2.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4042 -2.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4000 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4042 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3542 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3625 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3917 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4000 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9125 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8500 -3.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3542 -5.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4000 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9167 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8292 -4.8625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4292 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4292 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9542 -6.6667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8750 -6.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 6 1 0\n 6 14 1 0\n 7 5 1 0\n 8 10 1 0\n 9 2 1 0\n 10 3 1 0\n 11 12 1 0\n 12 9 2 0\n 13 7 2 0\n 14 18 2 0\n 15 7 1 0\n 16 1 2 0\n 17 5 2 0\n 18 9 1 0\n 19 13 1 0\n 20 10 2 0\n 21 11 1 0\n 22 23 1 0\n 23 15 2 0\n 24 22 1 0\n 25 13 1 0\n 4 8 2 0\n 11 6 2 0\n 19 22 2 0\nM END\n> \nCHEMBL6352\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "OKZQSFTUAACQQS-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL268097", "molecule_hierarchy": {"active_chembl_id": "CHEMBL268097", "molecule_chembl_id": "CHEMBL268097", "parent_chembl_id": "CHEMBL268097"}, "molecule_properties": {"alogp": "3.11", "aromatic_rings": 3, "full_molformula": "C16H8Cl3N3O3", "full_mwt": "396.62", "hba": 5, "hbd": 1, "heavy_atoms": 25, "mw_freebase": "396.62", "np_likeness_score": "-1.45", "num_ro5_violations": 0, "psa": "84.82", "qed_weighted": "0.69", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "O=C(c1ccc(Cl)cc1Cl)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl", "molfile": "\n RDKit 2D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7417 -4.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7792 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8625 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 6 1 0\n 6 14 1 0\n 7 5 1 0\n 8 10 1 0\n 9 2 1 0\n 10 3 1 0\n 11 13 1 0\n 12 7 2 0\n 13 9 2 0\n 14 19 2 0\n 15 7 1 0\n 16 12 1 0\n 17 1 2 0\n 18 5 2 0\n 19 9 1 0\n 20 10 2 0\n 21 24 1 0\n 22 11 1 0\n 23 12 1 0\n 24 15 2 0\n 25 21 1 0\n 4 8 2 0\n 11 6 2 0\n 16 21 2 0\nM END\n> \nCHEMBL268097\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "STDSVETYHZLIBJ-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL266457", "molecule_hierarchy": {"active_chembl_id": "CHEMBL266457", "molecule_chembl_id": "CHEMBL266457", "parent_chembl_id": "CHEMBL266457"}, "molecule_properties": {"alogp": "1.21", "aromatic_rings": 3, "full_molformula": "C17H12ClN3O5S", "full_mwt": "405.82", "hba": 7, "hbd": 1, "heavy_atoms": 27, "mw_freebase": "405.82", "np_likeness_score": "-1.68", "num_ro5_violations": 0, "psa": "118.96", "qed_weighted": "0.65", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "CS(=O)(=O)c1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1", "molfile": "\n RDKit 2D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8625 -5.9417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4000 -5.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3792 -6.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7417 -4.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8625 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 14 1 0\n 6 13 1 0\n 7 9 1 0\n 8 2 1 0\n 9 3 1 0\n 10 6 1 0\n 11 12 1 0\n 12 8 2 0\n 13 19 2 0\n 14 23 2 0\n 15 1 2 0\n 16 10 1 0\n 17 5 2 0\n 18 5 2 0\n 19 8 1 0\n 20 10 2 0\n 21 9 2 0\n 22 24 2 0\n 23 25 1 0\n 24 16 1 0\n 25 16 2 0\n 26 11 1 0\n 27 5 1 0\n 4 7 2 0\n 11 6 2 0\n 22 14 1 0\nM END\n> \nCHEMBL266457\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "NKQAZJTVQHGKAX-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL268556", "molecule_hierarchy": {"active_chembl_id": "CHEMBL268556", "molecule_chembl_id": "CHEMBL268556", "parent_chembl_id": "CHEMBL268556"}, "molecule_properties": {"alogp": "9.29", "aromatic_rings": 6, "full_molformula": "C42H46N4+2", "full_mwt": "606.86", "hba": 2, "hbd": 2, "heavy_atoms": 46, "mw_freebase": "606.86", "np_likeness_score": "0.13", "num_ro5_violations": 2, "psa": "31.82", "qed_weighted": "0.17", "ro3_pass": "N", "rtb": 0}, "molecule_structures": {"canonical_smiles": "c1cc2cc(c1)-c1cccc(c1)C[n+]1ccc(c3ccccc31)NCCCCCCCCCCNc1cc[n+](c3ccccc13)C2", "molfile": "\n RDKit 2D\n\n 46 52 0 0 0 0 0 0 0 0999 V2000\n -4.2208 -2.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7250 -2.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9333 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9375 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2208 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7292 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7250 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2208 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0125 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5083 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0833 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5917 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5083 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0125 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2250 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7417 0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3000 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7958 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5083 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0167 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6583 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1500 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1542 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6458 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5917 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0750 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3042 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7958 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9167 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5083 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0125 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5083 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8667 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3542 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3542 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8667 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2042 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7958 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6583 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0625 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7750 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4917 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0833 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3708 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 8 1 0\n 3 1 1 0\n 4 2 2 0\n 5 4 1 0\n 6 3 1 0\n 7 1 1 0\n 8 22 1 0\n 9 16 1 0\n 10 15 2 0\n 11 2 1 0\n 12 1 2 0\n 13 20 2 0\n 14 13 1 0\n 15 12 1 0\n 16 11 2 0\n 17 10 1 0\n 18 9 1 0\n 19 14 2 0\n 20 21 1 0\n 21 7 1 0\n 22 19 1 0\n 23 6 2 0\n 24 5 1 0\n 25 4 1 0\n 26 3 2 0\n 27 14 1 0\n 28 30 2 0\n 29 27 2 0\n 30 34 1 0\n 31 39 1 0\n 32 17 1 0\n 33 29 1 0\n 34 21 2 0\n 35 38 1 0\n 36 37 2 0\n 37 26 1 0\n 38 25 2 0\n 39 44 1 0\n 40 32 1 0\n 41 46 1 0\n 42 41 1 0\n 43 42 1 0\n 44 43 1 0\n 45 40 1 0\n 46 45 1 0\n 6 10 1 0\n 36 23 1 0\n 13 28 1 0\n 22 33 2 0\n 9 5 2 0\n 24 35 2 0\n 31 18 1 0\nM CHG 2 1 1 2 1\nM END\n> \nCHEMBL268556\n\n> \nNone", "standard_inchi": "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+", "standard_inchi_key": "QFSGJJCWIIUQCT-UUHCYPSGSA-P"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6214", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6214", "molecule_chembl_id": "CHEMBL6214", "parent_chembl_id": "CHEMBL6214"}, "molecule_properties": {"alogp": "2.53", "aromatic_rings": 3, "full_molformula": "C17H12ClN3O3S", "full_mwt": "373.82", "hba": 6, "hbd": 1, "heavy_atoms": 25, "mw_freebase": "373.82", "np_likeness_score": "-1.68", "num_ro5_violations": 0, "psa": "84.82", "qed_weighted": "0.56", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "CSc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1", "molfile": "\n RDKit 2D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n 6.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3417 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3750 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8167 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3292 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8042 -4.5167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9250 -6.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8875 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9250 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 12 1 0\n 6 8 1 0\n 7 2 1 0\n 8 3 1 0\n 9 5 1 0\n 10 11 1 0\n 11 7 2 0\n 12 15 2 0\n 13 1 2 0\n 14 9 1 0\n 15 7 1 0\n 16 9 2 0\n 17 8 2 0\n 18 14 2 0\n 19 14 1 0\n 20 10 1 0\n 21 23 1 0\n 22 21 1 0\n 23 19 2 0\n 24 18 1 0\n 25 22 1 0\n 4 6 2 0\n 10 5 2 0\n 24 21 2 0\nM END\n> \nCHEMBL6214\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "AHSGSKZYZFQYPJ-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6222", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6222", "molecule_chembl_id": "CHEMBL6222", "parent_chembl_id": "CHEMBL6222"}, "molecule_properties": {"alogp": "2.46", "aromatic_rings": 3, "full_molformula": "C16H9Cl2N3O3", "full_mwt": "362.17", "hba": 5, "hbd": 1, "heavy_atoms": 24, "mw_freebase": "362.17", "np_likeness_score": "-1.56", "num_ro5_violations": 0, "psa": "84.82", "qed_weighted": "0.73", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl", "molfile": "\n RDKit 2D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 6.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3417 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3750 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8167 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3292 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8042 -4.5167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8875 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9250 -6.3167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 12 1 0\n 6 8 1 0\n 7 2 1 0\n 8 3 1 0\n 9 5 1 0\n 10 11 1 0\n 11 7 2 0\n 12 15 2 0\n 13 1 2 0\n 14 9 1 0\n 15 7 1 0\n 16 9 2 0\n 17 8 2 0\n 18 14 2 0\n 19 14 1 0\n 20 10 1 0\n 21 23 1 0\n 22 18 1 0\n 23 19 2 0\n 24 21 1 0\n 4 6 2 0\n 10 5 2 0\n 22 21 2 0\nM END\n> \nCHEMBL6222\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "NIRBVFLCQJVJOQ-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6206", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6206", "molecule_chembl_id": "CHEMBL6206", "parent_chembl_id": "CHEMBL6206"}, "molecule_properties": {"alogp": "4.50", "aromatic_rings": 2, "full_molformula": "C16H13BrO2", "full_mwt": "317.18", "hba": 2, "hbd": 0, "heavy_atoms": 19, "mw_freebase": "317.18", "np_likeness_score": "0.52", "num_ro5_violations": 0, "psa": "26.30", "qed_weighted": "0.72", "ro3_pass": "N", "rtb": 1}, "molecule_structures": {"canonical_smiles": "O=C1O/C(=C/Br)CCC1c1cccc2ccccc12", "molfile": "\n RDKit 2D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n -3.6295 -7.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6295 -8.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9173 -8.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2053 -8.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2053 -7.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9173 -7.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4896 -7.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3452 -7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4872 -8.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0631 -9.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0599 -8.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7743 -8.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7807 -10.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4911 -9.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1979 -10.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2002 -10.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4897 -11.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7768 -10.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0585 -7.5923 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 9 14 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 9 12 2 0\n 13 10 1 0\n 10 11 2 0\n 11 12 1 0\n 4 9 1 0\n 13 14 2 0\n 5 7 2 0\n 1 2 1 0\n 1 8 2 0\n 1 6 1 0\n 8 19 1 0\n 13 18 1 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\nM END\n> \nCHEMBL6206\n\n> \nBROMOENOL LACTONE", "standard_inchi": "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+", "standard_inchi_key": "BYUCSFWXCMTYOI-ZRDIBKRKSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": "BROMOENOL LACTONE", "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6223", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6223", "molecule_chembl_id": "CHEMBL6223", "parent_chembl_id": "CHEMBL6223"}, "molecule_properties": {"alogp": "4.54", "aromatic_rings": 2, "full_molformula": "C16H13IO2", "full_mwt": "364.18", "hba": 2, "hbd": 0, "heavy_atoms": 19, "mw_freebase": "364.18", "np_likeness_score": "0.49", "num_ro5_violations": 0, "psa": "26.30", "qed_weighted": "0.55", "ro3_pass": "N", "rtb": 1}, "molecule_structures": {"canonical_smiles": "O=C1O/C(=C/I)CCC1c1cccc2ccccc12", "molfile": "\n RDKit 2D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n 3.4042 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4042 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3667 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8500 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3667 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3292 -4.0625 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9667 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4042 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 4 1 0\n 6 3 1 0\n 7 2 1 0\n 8 1 2 0\n 9 6 2 0\n 10 5 2 0\n 11 6 1 0\n 12 9 1 0\n 13 4 2 0\n 14 5 1 0\n 15 13 1 0\n 16 15 2 0\n 17 10 1 0\n 18 14 2 0\n 19 18 1 0\n 7 11 1 0\n 10 16 1 0\n 19 17 2 0\nM END\n> \nCHEMBL6223\n\n> \nNone", "standard_inchi": "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+", "standard_inchi_key": "ZJGPRRLHNMNINO-ZRDIBKRKSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL269758", "molecule_hierarchy": {"active_chembl_id": "CHEMBL269758", "molecule_chembl_id": "CHEMBL269758", "parent_chembl_id": "CHEMBL269758"}, "molecule_properties": {"alogp": "3.78", "aromatic_rings": 2, "full_molformula": "C18H14O2", "full_mwt": "262.31", "hba": 2, "hbd": 0, "heavy_atoms": 20, "mw_freebase": "262.31", "np_likeness_score": "0.52", "num_ro5_violations": 0, "psa": "26.30", "qed_weighted": "0.58", "ro3_pass": "N", "rtb": 1}, "molecule_structures": {"canonical_smiles": "C#C/C=C1\\CCC(c2cccc3ccccc23)C(=O)O1", "molfile": "\n RDKit 2D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n 3.4042 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4042 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3292 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3667 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8042 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8500 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3667 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9667 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4042 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 4 1 0\n 6 11 1 0\n 7 3 1 0\n 8 6 3 0\n 9 2 1 0\n 10 1 2 0\n 11 7 2 0\n 12 5 2 0\n 13 7 1 0\n 14 4 2 0\n 15 5 1 0\n 16 14 1 0\n 17 16 2 0\n 18 12 1 0\n 19 15 2 0\n 20 19 1 0\n 13 9 1 0\n 17 12 1 0\n 18 20 2 0\nM END\n> \nCHEMBL269758\n\n> \nNone", "standard_inchi": "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+", "standard_inchi_key": "NHOIHEBFAKOZIE-MKMNVTDBSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6228", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6228", "molecule_chembl_id": "CHEMBL6228", "parent_chembl_id": "CHEMBL6228"}, "molecule_properties": {"alogp": "4.54", "aromatic_rings": 2, "full_molformula": "C16H13IO2", "full_mwt": "364.18", "hba": 2, "hbd": 0, "heavy_atoms": 19, "mw_freebase": "364.18", "np_likeness_score": "0.49", "num_ro5_violations": 0, "psa": "26.30", "qed_weighted": "0.55", "ro3_pass": "N", "rtb": 1}, "molecule_structures": {"canonical_smiles": "O=C1O/C(=C\\I)CCC1c1cccc2ccccc12", "molfile": "\n RDKit 2D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n 3.4042 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4042 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3667 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8500 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3667 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8417 -4.9625 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9667 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4042 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9250 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 4 1 0\n 6 3 1 0\n 7 2 1 0\n 8 1 2 0\n 9 6 2 0\n 10 5 2 0\n 11 6 1 0\n 12 9 1 0\n 13 4 2 0\n 14 5 1 0\n 15 13 1 0\n 16 15 2 0\n 17 10 1 0\n 18 14 2 0\n 19 18 1 0\n 7 11 1 0\n 10 16 1 0\n 19 17 2 0\nM END\n> \nCHEMBL6228\n\n> \nNone", "standard_inchi": "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-", "standard_inchi_key": "ZJGPRRLHNMNINO-BENRWUELSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL268365", "molecule_hierarchy": {"active_chembl_id": "CHEMBL268365", "molecule_chembl_id": "CHEMBL268365", "parent_chembl_id": "CHEMBL268365"}, "molecule_properties": {"alogp": "1.15", "aromatic_rings": 3, "full_molformula": "C16H11N3O3", "full_mwt": "293.28", "hba": 5, "hbd": 1, "heavy_atoms": 22, "mw_freebase": "293.28", "np_likeness_score": "-1.04", "num_ro5_violations": 0, "psa": "84.82", "qed_weighted": "0.73", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1", "molfile": "\n RDKit 2D\n\n 22 24 0 0 0 0 0 0 0 0999 V2000\n 6.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3417 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3750 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8167 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8542 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3292 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8875 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 6 1 0\n 6 3 1 0\n 7 10 1 0\n 8 2 1 0\n 9 1 2 0\n 10 16 2 0\n 11 6 2 0\n 12 7 2 0\n 13 7 1 0\n 14 8 1 0\n 15 8 2 0\n 16 15 1 0\n 17 14 2 0\n 18 13 2 0\n 19 13 1 0\n 20 19 2 0\n 21 18 1 0\n 22 20 1 0\n 4 5 2 0\n 10 17 1 0\n 21 22 2 0\nM END\n> \nCHEMBL268365\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "KXRCWAXGSZBUMP-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6230", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6230", "molecule_chembl_id": "CHEMBL6230", "parent_chembl_id": "CHEMBL6230"}, "molecule_properties": {"alogp": "2.31", "aromatic_rings": 3, "full_molformula": "C16H11Cl2N3O3", "full_mwt": "364.19", "hba": 5, "hbd": 2, "heavy_atoms": 24, "mw_freebase": "364.19", "np_likeness_score": "-1.12", "num_ro5_violations": 0, "psa": "87.98", "qed_weighted": "0.75", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "O=c1cnn(-c2ccc(C(O)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1", "molfile": "\n RDKit 2D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 3.5250 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0375 -1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5250 -0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -1.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0292 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0375 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0375 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5125 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5167 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0292 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0042 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0375 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5500 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0667 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9917 -3.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5125 -4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5875 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0667 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5875 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1042 -5.1042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 12 1 0\n 6 8 1 0\n 7 2 1 0\n 8 3 1 0\n 9 10 1 0\n 10 7 2 0\n 11 5 1 0\n 12 15 2 0\n 13 1 2 0\n 14 11 1 0\n 15 7 1 0\n 16 8 2 0\n 17 14 2 0\n 18 14 1 0\n 19 9 1 0\n 20 11 1 0\n 21 23 1 0\n 22 17 1 0\n 23 18 2 0\n 24 21 1 0\n 4 6 2 0\n 9 5 2 0\n 22 21 2 0\nM END\n> \nCHEMBL6230\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "PDYOESYMTUGYJT-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6254", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6254", "molecule_chembl_id": "CHEMBL6254", "parent_chembl_id": "CHEMBL6254"}, "molecule_properties": {"alogp": "1.81", "aromatic_rings": 3, "full_molformula": "C16H10ClN3O3", "full_mwt": "327.73", "hba": 5, "hbd": 1, "heavy_atoms": 23, "mw_freebase": "327.73", "np_likeness_score": "-1.44", "num_ro5_violations": 0, "psa": "84.82", "qed_weighted": "0.74", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "O=C(c1ccccc1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl", "molfile": "\n RDKit 2D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n 4.1292 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6417 -3.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1292 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1667 -2.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1167 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1667 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6000 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6417 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1250 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6417 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6125 -3.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0792 -4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1625 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6000 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6417 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1625 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6375 -5.4542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0792 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1167 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1167 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0792 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6000 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 10 1 0\n 6 9 1 0\n 7 5 1 0\n 8 2 1 0\n 9 3 1 0\n 10 8 2 0\n 11 17 1 0\n 12 1 2 0\n 13 7 2 0\n 14 8 1 0\n 15 7 1 0\n 16 9 2 0\n 17 14 2 0\n 18 11 1 0\n 19 15 2 0\n 20 15 1 0\n 21 20 2 0\n 22 19 1 0\n 23 21 1 0\n 4 6 2 0\n 5 11 2 0\n 23 22 2 0\nM END\n> \nCHEMBL6254\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "IRMUFUSLSOVJAG-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL6268", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6268", "molecule_chembl_id": "CHEMBL6268", "parent_chembl_id": "CHEMBL6268"}, "molecule_properties": {"alogp": "1.31", "aromatic_rings": 3, "full_molformula": "C17H15N3O3", "full_mwt": "309.32", "hba": 5, "hbd": 2, "heavy_atoms": 23, "mw_freebase": "309.32", "np_likeness_score": "-0.94", "num_ro5_violations": 0, "psa": "87.98", "qed_weighted": "0.76", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(O)c1ccccc1", "molfile": "\n RDKit 2D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n 3.5250 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0375 -1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5250 -0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -1.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0375 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0375 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0292 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5125 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0292 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5167 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0042 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0375 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5125 -4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9917 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0667 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5500 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0667 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5875 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5875 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 6 1 0\n 6 3 1 0\n 7 2 1 0\n 8 12 1 0\n 9 11 1 0\n 10 8 1 0\n 11 7 2 0\n 12 14 2 0\n 13 1 2 0\n 14 7 1 0\n 15 6 2 0\n 16 10 1 0\n 17 10 1 0\n 18 9 1 0\n 19 16 1 0\n 20 16 2 0\n 21 20 1 0\n 22 19 2 0\n 23 21 2 0\n 4 5 2 0\n 9 8 2 0\n 22 23 1 0\nM END\n> \nCHEMBL6268\n\n> \nNone", "standard_inchi": "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)", "standard_inchi_key": "YWQVTKJCJCEWGL-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}], "page_meta": {"limit": 20, "next": "/chembl/api/data/molecule.json?limit=20&offset=20", "offset": 0, "previous": null, "total_count": 2878135}}