{ "meta": { "limit": 20, "next": "/chembl/api/data/molecule?limit=20&offset=20", "offset": 0, "previous": null, "total_count": 2921148 }, "molecules": [ { "molecule_chembl_id": "CHEMBL25", "pref_name": "ASPIRIN", "max_phase": 4, "molecule_type": "Small molecule", "structure_type": "MOL", "chirality": 2, "natural_product": 0, "first_approval": 1950, "first_in_class": 0, "oral": true, "parenteral": true, "topical": false, "black_box_warning": 0, "therapeutic_flag": true, "withdrawn_flag": false, "prodrug": 0, "inorganic_flag": 0, "usan_stem": null, "usan_year": null, "molecule_properties": { "alogp": 1.31, "aromatic_rings": 1, "cx_logd": 0.89, "cx_logp": 1.31, "cx_most_apka": 3.49, "cx_most_bpka": null, "full_molformula": "C9H8O4", "full_mwt": 180.16, "hba": 3, "hba_lipinski": 4, "hbd": 1, "hbd_lipinski": 1, "heavy_atoms": 13, "molecular_species": "ACID", "mw_freebase": 180.16, "mw_monoisotopic": 180.0423, "np_likeness_score": -0.34, "num_lipinski_ro5_violations": 0, "num_ro5_violations": 0, "psa": 63.6, "qed_weighted": 0.55, "ro3_pass": "N", "rtb": 3 }, "molecule_structures": { "canonical_smiles": "CC(=O)Oc1ccccc1C(=O)O", "molfile": "\n RDKit 2D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n...", "standard_inchi": "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)", "standard_inchi_key": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N" }, "molecule_synonyms": [ {"molecule_synonym": "Aspirin", "syn_type": "INN", "synonyms": "ASPIRIN"}, {"molecule_synonym": "Bayer Aspirin", "syn_type": "TRADE_NAME", "synonyms": "BAYER ASPIRIN"}, {"molecule_synonym": "Acetylsalicylic acid", "syn_type": "OTHER", "synonyms": "ACETYLSALICYLIC ACID"} ], "atc_classifications": ["A01AD05", "B01AC06", "N02BA01"] }, { "molecule_chembl_id": "CHEMBL941", "pref_name": "IBUPROFEN", "max_phase": 4, "molecule_type": "Small molecule", "structure_type": "MOL", "chirality": 0, "natural_product": 0, "first_approval": 1969, "first_in_class": 0, "oral": true, "parenteral": false, "topical": true, "black_box_warning": 0, "therapeutic_flag": true, "withdrawn_flag": false, "prodrug": 0, "molecule_properties": { "alogp": 3.97, "aromatic_rings": 1, "full_mwt": 206.28, "hba": 1, "hbd": 1, "heavy_atoms": 15, "molecular_species": "ACID", "mw_freebase": 206.28, "mw_monoisotopic": 206.1307, "num_lipinski_ro5_violations": 0, "psa": 37.3, "qed_weighted": 0.67, "rtb": 4 }, "molecule_structures": { "canonical_smiles": "CC(C)Cc1ccc(cc1)C(C)C(=O)O", "standard_inchi": "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)", "standard_inchi_key": "HEFNNWSXXWATRW-UHFFFAOYSA-N" }, "atc_classifications": ["G02CC01", "M01AE01", "M02AA13"] } ] }