{"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": "CHEMBL5927611", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5927611", "molecule_chembl_id": "CHEMBL5927611", "parent_chembl_id": "CHEMBL5927611"}, "molecule_properties": {"alogp": "4.04", "aromatic_rings": 3, "full_molformula": "C18H12F5N3O", "full_mwt": "381.30", "hba": 4, "hbd": 1, "heavy_atoms": 27, "mw_freebase": "381.30", "np_likeness_score": "-1.52", "num_ro5_violations": 0, "psa": "46.92", "qed_weighted": "0.55", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "Cc1ccc(F)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1", "molfile": "BDBM459782\n RDKit 2D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 7.7942 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0000 5.1962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5000 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0000 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 5 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 14 16 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 1 0\n 21 23 2 0\n 23 24 1 0\n 23 25 1 0\n 25 26 1 0\n 25 27 2 0\n 8 2 1 0\n 17 10 1 0\n 27 19 1 0\nM END\n> \nCHEMBL5927611\n\n> \nNone", "standard_inchi": "InChI=1S/C18H12F5N3O/c1-9-2-3-11(19)6-15(9)24-18-25-17(27)14(22)8-26(18)7-10-4-12(20)16(23)13(21)5-10/h2-6,8H,7H2,1H3,(H,24,25,27)", "standard_inchi_key": "UKVORNCOAPVYDR-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": null, "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 31.0, "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": "CHEMBL5745400", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5745400", "molecule_chembl_id": "CHEMBL5745400", "parent_chembl_id": "CHEMBL5745400"}, "molecule_properties": {"alogp": "2.06", "aromatic_rings": 3, "full_molformula": "C24H31N7O4", "full_mwt": "481.56", "hba": 10, "hbd": 4, "heavy_atoms": 35, "mw_freebase": "481.56", "np_likeness_score": "-0.51", "num_ro5_violations": 0, "psa": "134.81", "qed_weighted": "0.40", "ro3_pass": "N", "rtb": 7}, "molecule_structures": {"canonical_smiles": "CNc1cc(Nc2cccn([C@@H]3CCC[C@H](O)C3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12", "molfile": "BDBM424687\n RDKit 2D\n\n 35 39 0 0 0 0 0 0 0 0999 V2000\n -3.6304 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3313 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3313 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6304 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6304 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9294 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9294 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6304 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6304 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9294 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2284 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5275 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5275 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8265 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1256 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1256 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.4246 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8265 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2284 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5275 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3313 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3250 2.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7886 4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1251 5.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4441 6.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1076 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6810 6.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3691 7.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 12 11 1 1\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 1\n 16 18 1 0\n 11 19 1 0\n 19 20 2 0\n 5 21 2 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 23 27 1 0\n 27 28 2 0\n 27 29 1 0\n 30 29 1 6\n 30 31 1 0\n 31 32 1 0\n 32 33 1 0\n 33 34 1 1\n 34 35 1 0\n 26 3 1 0\n 33 30 1 0\n 19 7 1 0\n 26 22 1 0\n 18 12 1 0\nM END\n> \nCHEMBL5745400\n\n> \nNone", "standard_inchi": "InChI=1S/C24H31N7O4/c1-25-21-12-20(27-18-7-4-10-30(24(18)34)14-5-3-6-15(32)11-14)29-22-16(13-26-31(21)22)23(33)28-17-8-9-19(17)35-2/h4,7,10,12-15,17,19,25,32H,3,5-6,8-9,11H2,1-2H3,(H,27,29)(H,28,33)/t14-,15+,17+,19+/m1/s1", "standard_inchi_key": "CQYWNVQUSLZCIS-YEWFCNIMSA-N"}, "molecule_synonyms": [], "molecule_type": null, "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 30.0, "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": "CHEMBL579837", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1197652", "molecule_chembl_id": "CHEMBL579837", "parent_chembl_id": "CHEMBL1197652"}, "molecule_properties": {"alogp": "4.69", "aromatic_rings": 4, "full_molformula": "C21H19ClN4O", "full_mwt": "378.86", "hba": 5, "hbd": 3, "heavy_atoms": 26, "mw_freebase": "342.40", "np_likeness_score": "-1.11", "num_ro5_violations": 0, "psa": "70.07", "qed_weighted": "0.46", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "Cl.Oc1ccccc1Nc1nc(NCc2ccccc2)c2ccccc2n1", "molfile": "\n RDKit 2D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 4.7949 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3023 0.0793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3023 -0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4122 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4122 -1.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1267 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0167 -1.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1267 -0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4122 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0167 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7312 -2.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3023 1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4457 -1.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8411 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3023 2.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8411 -1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3023 -2.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7312 -3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4122 2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0167 2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5556 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5556 -0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3023 -3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0167 -3.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0167 3.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4122 3.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3023 4.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 2 0\n 4 2 1 0\n 5 3 1 0\n 4 6 2 0\n 7 3 1 0\n 8 6 1 0\n 9 4 1 0\n 10 7 1 0\n 11 10 1 0\n 12 9 1 0\n 13 11 1 0\n 14 6 1 0\n 15 12 1 0\n 16 8 1 0\n 17 10 2 0\n 11 18 2 0\n 19 15 1 0\n 15 20 2 0\n 14 21 2 0\n 22 16 2 0\n 23 17 1 0\n 24 18 1 0\n 25 20 1 0\n 26 19 2 0\n 27 26 1 0\n 8 5 2 0\n 22 21 1 0\n 24 23 2 0\n 25 27 2 0\nM END\n> \nCHEMBL579837\n\n> \nNone", "standard_inchi": "InChI=1S/C21H18N4O.ClH/c26-19-13-7-6-12-18(19)24-21-23-17-11-5-4-10-16(17)20(25-21)22-14-15-8-2-1-3-9-15;/h1-13,26H,14H2,(H2,22,23,24,25);1H", "standard_inchi_key": "XCWBCGKRRGTTGY-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, "score": 29.0, "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": "CHEMBL6041759", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6041759", "molecule_chembl_id": "CHEMBL6041759", "parent_chembl_id": "CHEMBL6041759"}, "molecule_properties": {"alogp": "1.80", "aromatic_rings": 3, "full_molformula": "C21H22N6O2", "full_mwt": "390.45", "hba": 4, "hbd": 5, "heavy_atoms": 29, "mw_freebase": "390.45", "np_likeness_score": "-1.31", "num_ro5_violations": 0, "psa": "136.75", "qed_weighted": "0.31", "ro3_pass": "N", "rtb": 7}, "molecule_structures": {"canonical_smiles": "C[C@H](NC(=O)c1cc(-c2ccccc2)n[nH]1)C(=O)NCc1ccc(C(=N)N)cc1", "molfile": "BDBM595207\n RDKit 2D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n -1.0496 -9.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3207 -8.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4775 -7.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8478 -6.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0613 -7.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0046 -4.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8899 -3.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9918 -2.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3037 -4.2221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5342 -9.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9046 -8.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3774 -10.9392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5910 -11.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4342 -13.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0639 -13.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9071 -15.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1206 -16.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4909 -15.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6477 -14.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9638 -17.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5935 -18.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1773 -18.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 2 0\n 9 10 1 0\n 8 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 2 17 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 25 26 2 0\n 24 27 1 0\n 27 28 1 0\n 27 29 2 0\n 10 6 1 0\n 16 11 1 0\n 26 21 1 0\nM END\n> \nCHEMBL6041759\n\n> \nNone", "standard_inchi": "InChI=1S/C21H22N6O2/c1-13(20(28)24-12-14-7-9-16(10-8-14)19(22)23)25-21(29)18-11-17(26-27-18)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H3,22,23)(H,24,28)(H,25,29)(H,26,27)/t13-/m0/s1", "standard_inchi_key": "VERZYIAAXPUFRA-ZDUSSCGKSA-N"}, "molecule_synonyms": [], "molecule_type": null, "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 29.0, "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": "CHEMBL3927701", "molecule_hierarchy": {"active_chembl_id": "CHEMBL3927701", "molecule_chembl_id": "CHEMBL3927701", "parent_chembl_id": "CHEMBL3927701"}, "molecule_properties": {"alogp": "2.65", "aromatic_rings": 2, "full_molformula": "C22H26N4O4", "full_mwt": "410.47", "hba": 5, "hbd": 1, "heavy_atoms": 30, "mw_freebase": "410.47", "np_likeness_score": "-1.29", "num_ro5_violations": 0, "psa": "84.00", "qed_weighted": "0.82", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "COCC(=O)N1CCCC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1", "molfile": "\n RDKit 2D\n\n 30 33 0 0 0 0 0 0 0 0999 V2000\n 8.6694 -4.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2744 -5.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5311 -7.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2878 -8.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4878 -8.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5445 -9.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2990 -10.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5534 -12.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0534 -12.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2989 -10.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0446 -9.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7981 -10.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0450 -9.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5450 -9.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7951 -8.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5451 -7.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7974 -5.7210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5497 -4.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7497 -4.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8032 -3.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4133 -1.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3114 -2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0452 -7.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7951 -8.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 6 1 0\n 10 12 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\n 27 22 1 0\n 27 28 1 0\n 28 20 1 0\n 16 29 1 0\n 29 30 2 0\n 30 13 1 0\nM END\n> \nCHEMBL3927701\n\n> \nNone", "standard_inchi": "InChI=1S/C22H26N4O4/c1-29-15-21(27)25-10-2-3-20(14-25)30-19-6-4-18(5-7-19)24-22(28)26-12-16-8-9-23-11-17(16)13-26/h4-9,11,20H,2-3,10,12-15H2,1H3,(H,24,28)", "standard_inchi_key": "XMSWSBVCQVRKNT-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, "score": 28.0, "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": "CHEMBL5786596", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5786596", "molecule_chembl_id": "CHEMBL5786596", "parent_chembl_id": "CHEMBL5786596"}, "molecule_properties": {"alogp": "4.13", "aromatic_rings": 4, "full_molformula": "C24H24FN5O", "full_mwt": "417.49", "hba": 4, "hbd": 2, "heavy_atoms": 31, "mw_freebase": "417.49", "np_likeness_score": "-1.85", "num_ro5_violations": 0, "psa": "73.91", "qed_weighted": "0.52", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "CCN1CCC(NC(=O)c2n[nH]c3ccc(-c4cnc5ccc(F)cc5c4)cc23)CC1", "molfile": "BDBM445897\n RDKit 2D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 13.6440 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2174 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1027 -0.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4145 -2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2998 -3.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8732 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5614 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6761 -0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7585 -3.6688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3319 -3.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0201 -1.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2172 -4.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3740 -5.7008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0037 -6.3109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 2 0\n 18 21 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 1 0\n 27 29 2 0\n 29 30 1 0\n 30 31 2 0\n 8 3 1 0\n 20 12 1 0\n 31 21 1 0\n 20 15 1 0\n 30 24 1 0\nM END\n> \nCHEMBL5786596\n\n> \nNone", "standard_inchi": "InChI=1S/C24H24FN5O/c1-2-30-9-7-19(8-10-30)27-24(31)23-20-13-15(3-5-22(20)28-29-23)17-11-16-12-18(25)4-6-21(16)26-14-17/h3-6,11-14,19H,2,7-10H2,1H3,(H,27,31)(H,28,29)", "standard_inchi_key": "OSZCNMWOLFQXNL-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": null, "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 28.0, "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": "CHEMBL5806398", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5806398", "molecule_chembl_id": "CHEMBL5806398", "parent_chembl_id": "CHEMBL5806398"}, "molecule_properties": {"alogp": "4.75", "aromatic_rings": 5, "full_molformula": "C33H31ClN6O6S2", "full_mwt": "707.23", "hba": 12, "hbd": 1, "heavy_atoms": 48, "mw_freebase": "707.23", "np_likeness_score": "-1.43", "num_ro5_violations": 2, "psa": "158.72", "qed_weighted": "0.24", "ro3_pass": "N", "rtb": 8}, "molecule_structures": {"canonical_smiles": "Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(S(C)(=O)=O)c(N4CCN(C)CC4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1", "molfile": "BDBM545803\n RDKit 2D\n\n 48 53 0 0 0 0 0 0 0 0999 V2000\n 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5000 7.7942 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -12.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -14.2172 1.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -14.3740 3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -13.0037 3.7128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -12.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -15.3319 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -16.7585 1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -15.0201 -0.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 13 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 22 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 1 0\n 28 30 2 0\n 30 31 1 0\n 31 32 1 0\n 32 33 2 0\n 33 34 1 0\n 34 35 1 0\n 32 36 1 0\n 36 37 1 0\n 36 38 2 0\n 15 39 1 0\n 39 40 2 0\n 39 41 1 0\n 41 42 2 0\n 42 43 1 0\n 43 44 3 0\n 9 45 1 0\n 45 46 1 0\n 45 47 2 0\n 45 48 2 0\n 7 2 1 0\n 42 8 1 0\n 41 11 1 0\n 25 19 1 0\n 35 26 1 0\n 35 31 2 0\nM END\n> \nCHEMBL5806398\n\n> \nNone", "standard_inchi": "InChI=1S/C33H31ClN6O6S2/c1-18-13-22(31-29(36-18)24(17-47-31)33(42)43)21-14-20(34)5-6-26(21)46-12-11-40-19(2)37-25-15-27(48(4,44)45)30(23(16-35)28(25)32(40)41)39-9-7-38(3)8-10-39/h5-6,13-15,17H,7-12H2,1-4H3,(H,42,43)", "standard_inchi_key": "GKTMFKZDTWTZPJ-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": null, "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 28.0, "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": "CHEMBL5433553", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5433553", "molecule_chembl_id": "CHEMBL5433553", "parent_chembl_id": "CHEMBL5433553"}, "molecule_properties": {"alogp": "3.90", "aromatic_rings": 3, "full_molformula": "C19H17FN4", "full_mwt": "320.37", "hba": 4, "hbd": 0, "heavy_atoms": 24, "mw_freebase": "320.37", "np_likeness_score": "-1.46", "num_ro5_violations": 0, "psa": "54.50", "qed_weighted": "0.69", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "N#Cc1ccc(C(CCCc2ccc(F)cc2)n2cncn2)cc1", "molfile": " \n RDKit 2D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 2.1423 3.5210 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1423 2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8589 2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8589 1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1413 1.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4276 1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4276 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1413 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4268 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4268 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7125 -1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7125 -2.2518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0452 -2.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3001 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1249 -3.5210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3798 -2.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0017 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7160 -1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4303 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4303 -0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1445 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8589 0.6349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7160 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0017 -0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 1 0\n 4 3 2 0\n 5 4 1 0\n 6 5 2 0\n 7 6 1 0\n 2 7 2 0\n 8 5 1 0\n 9 8 1 0\n 10 9 1 0\n 11 10 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 15 14 1 0\n 16 15 2 0\n 16 12 1 0\n 11 17 1 0\n 18 17 2 0\n 19 18 1 0\n 20 19 2 0\n 20 21 1 0\n 21 22 3 0\n 23 20 1 0\n 24 23 2 0\n 17 24 1 0\nM END\n> \nCHEMBL5433553\n\n> \nNone", "standard_inchi": "InChI=1S/C19H17FN4/c20-18-10-6-15(7-11-18)2-1-3-19(24-14-22-13-23-24)17-8-4-16(12-21)5-9-17/h4-11,13-14,19H,1-3H2", "standard_inchi_key": "BCLGNPZHOXREPH-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": null, "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 24.0, "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": "CHEMBL1789327", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1789327", "molecule_chembl_id": "CHEMBL1789327", "parent_chembl_id": "CHEMBL1789327"}, "molecule_properties": {"alogp": "3.44", "aromatic_rings": 2, "full_molformula": "C16H17N3S", "full_mwt": "283.40", "hba": 4, "hbd": 1, "heavy_atoms": 20, "mw_freebase": "283.40", "np_likeness_score": "-1.06", "num_ro5_violations": 0, "psa": "62.70", "qed_weighted": "0.85", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1", "molfile": "\n RDKit 2D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 6.3972 -15.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3960 -15.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1079 -16.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8255 -15.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8228 -15.1132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1061 -14.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5419 -16.3583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2569 -15.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9733 -16.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6883 -15.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2542 -15.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9708 -14.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9699 -13.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2531 -13.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5356 -13.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5401 -14.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1077 -17.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4047 -16.3538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1105 -18.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1037 -13.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13 14 2 0\n 2 3 1 0\n 14 15 1 0\n 4 7 1 0\n 15 16 2 0\n 16 11 1 0\n 8 11 1 1\n 3 17 1 0\n 7 8 1 0\n 10 18 1 0\n 3 4 2 0\n 17 19 3 0\n 8 9 1 0\n 6 20 1 0\n 1 2 2 0\n 9 10 1 0\n 4 5 1 0\n 11 12 2 0\n 5 6 2 0\n 12 13 1 0\n 6 1 1 0\nM END\n> \nCHEMBL1789327\n\n> \nNone", "standard_inchi": "InChI=1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1", "standard_inchi_key": "LDAUFMYFIINTDH-OAHLLOKOSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 22.0, "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": "CHEMBL7724", "molecule_hierarchy": {"active_chembl_id": "CHEMBL7724", "molecule_chembl_id": "CHEMBL7724", "parent_chembl_id": "CHEMBL7724"}, "molecule_properties": {"alogp": "3.91", "aromatic_rings": 3, "full_molformula": "C16H14N2", "full_mwt": "234.30", "hba": 2, "hbd": 0, "heavy_atoms": 18, "mw_freebase": "234.30", "np_likeness_score": "-1.07", "num_ro5_violations": 0, "psa": "25.78", "qed_weighted": "0.64", "ro3_pass": "N", "rtb": 1}, "molecule_structures": {"canonical_smiles": "Cc1cc2ncc(-c3ccccc3)nc2cc1C", "molfile": "\n RDKit 2D\n\n 18 20 0 0 0 0 0 0 0 0999 V2000\n 3.6348 -5.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6348 -6.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3485 -6.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3485 -4.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0667 -5.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0631 -6.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7750 -6.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4950 -6.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4985 -5.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7821 -5.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2117 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9230 -5.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6366 -5.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6451 -4.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9338 -3.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2140 -4.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9202 -5.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9212 -6.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 11 12 2 0\n 5 6 2 0\n 1 2 1 0\n 1 4 2 0\n 2 3 2 0\n 3 6 1 0\n 11 16 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 9 11 1 0\n 5 4 1 0\n 1 17 1 0\n 5 10 1 0\n 2 18 1 0\nM END\n> \nCHEMBL7724\n\n> \nAG1295", "standard_inchi": "InChI=1S/C16H14N2/c1-11-8-14-15(9-12(11)2)18-16(10-17-14)13-6-4-3-5-7-13/h3-10H,1-2H3", "standard_inchi_key": "FQNCLVJEQCJWSU-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": "AG1295", "prodrug": -1, "score": 15.0, "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": "CHEMBL5744374", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5744374", "molecule_chembl_id": "CHEMBL5744374", "parent_chembl_id": "CHEMBL5744374"}, "molecule_properties": {"alogp": "4.92", "aromatic_rings": 3, "full_molformula": "C21H17F3N2O3", "full_mwt": "402.37", "hba": 3, "hbd": 2, "heavy_atoms": 29, "mw_freebase": "402.37", "np_likeness_score": "0.08", "num_ro5_violations": 0, "psa": "75.21", "qed_weighted": "0.65", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "COc1cc(F)c(F)cc1-c1c(F)cnc2[nH]c(C3=CCC(C(=O)O)CC3)cc12", "molfile": "BDBM354063\n RDKit 2D\n\n 29 32 0 0 0 0 0 0 0 0999 V2000\n -3.0826 -2.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7707 -1.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8855 -0.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3120 -0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4268 0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8533 -0.1004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1149 1.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2296 2.8340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6883 2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5736 1.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9499 4.2246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7062 2.6807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7849 -5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7886 -4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3250 -2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2484 -6.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2447 -8.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7156 -7.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 4 5 1 0\n 5 6 1 0\n 5 7 2 0\n 7 8 1 0\n 7 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 12 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 18 21 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 24 27 1 0\n 27 28 1 0\n 27 29 2 0\n 10 3 1 0\n 20 11 1 0\n 26 21 1 0\n 20 16 2 0\nM END\n> \nCHEMBL5744374\n\n> \nNone", "standard_inchi": "InChI=1S/C21H17F3N2O3/c1-29-18-8-15(23)14(22)6-12(18)19-13-7-17(26-20(13)25-9-16(19)24)10-2-4-11(5-3-10)21(27)28/h2,6-9,11H,3-5H2,1H3,(H,25,26)(H,27,28)", "standard_inchi_key": "FLRDBMNJFAOKHR-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": null, "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 14.0, "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": "CHEMBL5895256", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5895256", "molecule_chembl_id": "CHEMBL5895256", "parent_chembl_id": "CHEMBL5895256"}, "molecule_properties": {"alogp": "5.32", "aromatic_rings": 3, "full_molformula": "C33H38N2O7", "full_mwt": "574.67", "hba": 8, "hbd": 3, "heavy_atoms": 42, "mw_freebase": "574.67", "np_likeness_score": "-0.35", "num_ro5_violations": 2, "psa": "130.27", "qed_weighted": "0.21", "ro3_pass": "N", "rtb": 15}, "molecule_structures": {"canonical_smiles": "Cc1cc(CNC[C@@H](O)CC(=O)O)c(OCCCCC#N)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C", "molfile": "BDBM363382\n RDKit 2D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -14.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -15.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -14.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -16.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -17.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -18.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -16.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 6\n 8 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 13 2 0\n 4 14 2 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 3 0\n 14 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 30 31 2 0\n 31 32 1 0\n 30 33 1 0\n 33 34 2 0\n 34 35 1 0\n 35 36 2 0\n 36 37 1 0\n 37 38 1 0\n 38 39 1 0\n 39 40 1 0\n 40 41 1 0\n 41 42 2 0\n 23 2 1 0\n 31 26 1 0\n 42 33 1 0\n 41 36 1 0\nM END\n> \nCHEMBL5895256\n\n> \nNone", "standard_inchi": "InChI=1S/C33H38N2O7/c1-22-15-26(19-35-20-27(36)17-33(37)38)31(39-12-5-3-4-11-34)18-30(22)42-21-25-7-6-8-28(23(25)2)24-9-10-29-32(16-24)41-14-13-40-29/h6-10,15-16,18,27,35-36H,3-5,12-14,17,19-21H2,1-2H3,(H,37,38)/t27-/m0/s1", "standard_inchi_key": "FEBFWIQHHVWJPM-MHZLTWQESA-N"}, "molecule_synonyms": [], "molecule_type": null, "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 14.0, "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": 1, "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": "CHEMBL4091991", "molecule_hierarchy": {"active_chembl_id": "CHEMBL4091991", "molecule_chembl_id": "CHEMBL4091991", "parent_chembl_id": "CHEMBL4091991"}, "molecule_properties": {"alogp": "5.01", "aromatic_rings": 5, "full_molformula": "C29H24N4O4S", "full_mwt": "524.60", "hba": 6, "hbd": 2, "heavy_atoms": 38, "mw_freebase": "524.60", "np_likeness_score": "-1.21", "num_ro5_violations": 2, "psa": "110.16", "qed_weighted": "0.24", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C", "molfile": "\n RDKit 2D\n\n 38 42 0 0 0 0 0 0 0 0999 V2000\n 3.3761 -7.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1933 -7.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7847 -7.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9053 -7.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6135 -7.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6118 -8.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3201 -9.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0259 -8.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7341 -9.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7324 -9.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4407 -10.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1465 -9.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8547 -10.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5647 -9.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5664 -9.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2722 -8.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2738 -7.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8581 -8.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8598 -7.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1515 -7.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1532 -6.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4450 -6.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4467 -5.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1566 -4.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8607 -5.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8632 -6.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1583 -4.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7351 -6.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0309 -6.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7375 -7.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4416 -7.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5697 -7.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5673 -6.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1482 -9.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4441 -8.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0276 -7.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3193 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1930 -8.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0\n 3 2 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 15 18 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 2 0\n 24 27 2 0\n 22 28 2 0\n 28 29 1 0\n 28 30 1 0\n 30 31 2 0\n 20 31 1 0\n 19 32 1 0\n 17 32 1 0\n 32 33 2 0\n 12 34 1 0\n 18 34 1 0\n 34 35 2 0\n 9 35 1 0\n 8 36 1 0\n 36 37 2 0\n 5 37 1 0\n 2 38 1 0\nM END\n> \nCHEMBL4091991\n\n> \nNone", "standard_inchi": "InChI=1S/C29H24N4O4S/c1-4-27(34)31-26-16-23(12-5-18(26)2)33-28(35)14-9-21-17-30-25-13-8-20(15-24(25)29(21)33)19-6-10-22(11-7-19)32-38(3,36)37/h4-17,32H,1H2,2-3H3,(H,31,34)", "standard_inchi_key": "SFMJNHNUOVADRW-UHFFFAOYSA-N"}, "molecule_synonyms": [{"molecule_synonym": "BMX-IN-1", "syn_type": "PND", "synonyms": "BMX-IN-1"}, {"molecule_synonym": "BMX KINASE INHIBITOR", "syn_type": "PND", "synonyms": "BMX kinase inhibitor"}, {"molecule_synonym": "CS-1295", "syn_type": "PND", "synonyms": "CS-1295"}, {"molecule_synonym": "HY-80002", "syn_type": "PND", "synonyms": "HY-80002"}, {"molecule_synonym": "W-6056", "syn_type": "PND", "synonyms": "W-6056"}], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 12.0, "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": "CHEMBL6038625", "molecule_hierarchy": {"active_chembl_id": "CHEMBL6038625", "molecule_chembl_id": "CHEMBL6038625", "parent_chembl_id": "CHEMBL6038625"}, "molecule_properties": {"alogp": "1.98", "aromatic_rings": 4, "full_molformula": "C28H29F3N8O5S", "full_mwt": "646.65", "hba": 11, "hbd": 2, "heavy_atoms": 45, "mw_freebase": "646.65", "np_likeness_score": "-1.18", "num_ro5_violations": 2, "psa": "157.28", "qed_weighted": "0.28", "ro3_pass": "N", "rtb": 9}, "molecule_structures": {"canonical_smiles": "COc1ccccc1S(=O)(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(-c3cc(CN4CC(F)(F)C4)c4c(N)ncnn34)cnc2OC)C1", "molfile": "BDBM600057\n RDKit 2D\n\n 45 50 0 0 0 0 0 0 0 0999 V2000\n -1.0897 -12.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5815 -12.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4632 -13.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8531 -15.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7348 -16.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2265 -16.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8367 -14.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9550 -13.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5651 -12.3019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1948 -11.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9354 -12.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1752 -10.9316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6424 -10.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7992 -9.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0982 -8.3780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4252 -9.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1170 -7.0506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5757 -7.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7548 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1814 -2.6490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4933 -4.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9199 -4.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0346 -3.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9520 -4.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1350 -5.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3930 -6.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6510 -7.5483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5761 -7.9893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2100 -5.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 9 11 2 0\n 9 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 6\n 14 16 1 0\n 16 17 1 0\n 16 18 1 6\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 1 0\n 23 29 1 0\n 29 30 2 0\n 30 31 1 0\n 31 32 1 0\n 32 33 1 0\n 33 34 1 0\n 34 35 1 0\n 35 36 1 0\n 35 37 1 0\n 35 38 1 0\n 31 39 2 0\n 39 40 1 0\n 40 41 1 0\n 40 42 2 0\n 42 43 1 0\n 43 44 2 0\n 44 45 1 0\n 8 3 1 0\n 17 12 1 0\n 26 21 1 0\n 45 29 1 0\n 38 33 1 0\n 45 39 1 0\nM END\n> \nCHEMBL6038625\n\n> \nNone", "standard_inchi": "InChI=1S/C28H29F3N8O5S/c1-43-22-5-3-4-6-23(22)45(41,42)38-11-19(29)20(12-38)36-26(40)18-7-16(9-33-27(18)44-2)21-8-17(10-37-13-28(30,31)14-37)24-25(32)34-15-35-39(21)24/h3-9,15,19-20H,10-14H2,1-2H3,(H,36,40)(H2,32,34,35)/t19-,20+/m0/s1", "standard_inchi_key": "VUWYBFGVIPVUIK-VQTJNVASSA-N"}, "molecule_synonyms": [], "molecule_type": null, "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 12.0, "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": "CHEMBL1088193", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1088193", "molecule_chembl_id": "CHEMBL1088193", "parent_chembl_id": "CHEMBL1088193"}, "molecule_properties": {"alogp": "1.38", "aromatic_rings": 1, "full_molformula": "C12H16N2O3S2", "full_mwt": "300.41", "hba": 4, "hbd": 1, "heavy_atoms": 19, "mw_freebase": "300.41", "np_likeness_score": "-2.26", "num_ro5_violations": 0, "psa": "66.48", "qed_weighted": "0.92", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "CC(=O)Nc1ccc(S(=O)(=O)N2CCSCC2)cc1", "molfile": "\n RDKit 2D\n\n 19 20 0 0 0 0 0 0 0 0999 V2000\n 7.2777 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2766 -7.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9914 -7.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7078 -7.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7050 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9896 -6.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9871 -5.2872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7004 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6979 -4.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4161 -5.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9912 -8.5902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2766 -9.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7000 -8.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3958 -9.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5617 -8.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8493 -8.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8448 -9.8194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5591 -10.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2777 -9.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4 5 1 0\n 8 10 1 0\n 2 3 1 0\n 3 11 1 0\n 5 6 2 0\n 11 12 1 0\n 6 1 1 0\n 11 13 2 0\n 1 2 2 0\n 11 14 2 0\n 12 15 1 0\n 6 7 1 0\n 3 4 2 0\n 7 8 1 0\n 8 9 2 0\n 12 19 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\nM END\n> \nCHEMBL1088193\n\n> \nNone", "standard_inchi": "InChI=1S/C12H16N2O3S2/c1-10(15)13-11-2-4-12(5-3-11)19(16,17)14-6-8-18-9-7-14/h2-5H,6-9H2,1H3,(H,13,15)", "standard_inchi_key": "MNINCXVLMHUFSC-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, "score": 11.0, "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": "CHEMBL4570747", "molecule_hierarchy": {"active_chembl_id": "CHEMBL4570747", "molecule_chembl_id": "CHEMBL4570747", "parent_chembl_id": "CHEMBL4570747"}, "molecule_properties": {"alogp": "1.01", "aromatic_rings": 3, "full_molformula": "C16H15F2N7O2", "full_mwt": "375.34", "hba": 6, "hbd": 2, "heavy_atoms": 27, "mw_freebase": "375.34", "np_likeness_score": "-1.73", "num_ro5_violations": 0, "psa": "112.56", "qed_weighted": "0.69", "ro3_pass": "N", "rtb": 2}, "molecule_structures": {"canonical_smiles": "Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2[nH]ncc2c(=O)[nH]1", "molfile": " \n RDKit 2D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 19.9428 -9.1501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 20.6527 -9.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.6516 -8.7396 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 21.2355 -10.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.4460 -9.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.4431 -10.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.1123 -11.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.9202 -11.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 22.4052 -12.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.2214 -12.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.7766 -12.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.4342 -12.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 25.2372 -12.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 25.2442 -13.5642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 25.9571 -13.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 26.6629 -13.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 26.6605 -12.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 25.9432 -12.3325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 27.4377 -12.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 27.9180 -13.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 27.4417 -13.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 25.9640 -14.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 24.4338 -11.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 23.6292 -11.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0780 -12.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0484 -10.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.6295 -13.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 1 0\n 4 5 1 0\n 5 2 1 0\n 2 6 1 0\n 6 4 1 0\n 7 4 1 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 13 1 0\n 14 15 1 0\n 16 15 1 0\n 16 17 2 0\n 18 17 1 0\n 13 18 2 0\n 17 19 1 0\n 19 20 1 0\n 20 21 2 0\n 21 16 1 0\n 15 22 2 0\n 23 12 1 0\n 24 23 2 0\n 10 24 1 0\n 9 25 2 0\n 26 8 1 0\n 4 26 1 0\n 11 27 1 0\nM END\n> \nCHEMBL4570747\n\n> \nNone", "standard_inchi": "InChI=1S/C16H15F2N7O2/c1-8-9(13(27)24-6-15(7-24)4-16(17,18)5-15)3-20-25(8)14-21-11-10(2-19-23-11)12(26)22-14/h2-3H,4-7H2,1H3,(H2,19,21,22,23,26)", "standard_inchi_key": "ZJFNEZOZCFDQKL-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Unknown", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 11.0, "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": "CHEMBL5629920", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5629920", "molecule_chembl_id": "CHEMBL5629920", "parent_chembl_id": "CHEMBL5629920"}, "molecule_properties": {"alogp": "3.82", "aromatic_rings": 3, "full_molformula": "C23H22ClNO6", "full_mwt": "443.88", "hba": 6, "hbd": 3, "heavy_atoms": 31, "mw_freebase": "443.88", "np_likeness_score": "1.03", "num_ro5_violations": 0, "psa": "113.96", "qed_weighted": "0.42", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1", "molfile": " \n RDKit 2D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n -2.1408 2.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1408 2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4291 1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7166 2.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7166 2.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0001 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0001 0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7141 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4287 0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1432 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1432 -0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8596 -0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5697 -0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5697 0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8578 0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8578 1.5976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7115 0.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4291 0.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1389 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1389 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8534 -0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5679 -0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8534 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1389 -2.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7274 -2.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5522 -2.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4246 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4246 -0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8552 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5697 0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8552 1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 1 0\n 3 4 1 0\n 4 5 2 0\n 6 4 1 0\n 7 6 2 0\n 7 8 1 0\n 8 9 2 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 10 2 0\n 15 16 1 0\n 17 7 1 0\n 18 17 1 0\n 18 3 2 0\n 19 18 1 0\n 20 19 1 0\n 20 21 1 0\n 21 22 1 1\n 21 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 1 0\n 24 27 1 0\n 27 28 1 0\n 20 28 1 1\n 29 19 2 0\n 29 30 1 0\n 31 29 1 0\n 2 31 2 0\nM CHG 2 24 1 25 -1\nM END\n> \nCHEMBL5629920\n\n> \nNone", "standard_inchi": "InChI=1S/C23H22ClNO6/c1-25(30)9-8-15(20(29)12-25)21-18(27)11-19(28)22-17(26)10-14(31-23(21)22)7-6-13-4-2-3-5-16(13)24/h2-7,10-11,15,20,27-29H,8-9,12H2,1H3/b7-6+/t15-,20+,25?/m0/s1", "standard_inchi_key": "UTLGMOYCLHFDMX-BYGPCAPMSA-N"}, "molecule_synonyms": [], "molecule_type": null, "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 10.0, "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": null, "offset": 0, "previous": null, "total_count": 17}}