{"molecules": [{"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chebi_par_id": null, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "indication_class": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL116092", "molecule_hierarchy": {"active_chembl_id": "CHEMBL116092", "molecule_chembl_id": "CHEMBL116092", "parent_chembl_id": "CHEMBL116092"}, "molecule_properties": {"alogp": "2.39", "aromatic_rings": 3, "cx_logd": "-0.91", "cx_logp": "1.51", "cx_most_apka": null, "cx_most_bpka": "9.86", "full_molformula": "C16H19N5", "full_mwt": "281.36", "hba": 4, "hba_lipinski": 5, "hbd": 1, "hbd_lipinski": 1, "heavy_atoms": 21, "molecular_species": "BASE", "mw_freebase": "281.36", "mw_monoisotopic": "281.1640", "np_likeness_score": "-1.47", "num_lipinski_ro5_violations": 0, "num_ro5_violations": 0, "psa": "49.74", "qed_weighted": "0.80", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "c1cc2[nH]cc(CCN3CCCC3)c2cc1-n1cnnc1", "molfile": "\n RDKit 2D\n\n 21 24 0 0 0 0 0 0 0 0999 V2000\n 0.0417 -2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1875 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9667 -4.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8875 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2708 -2.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9667 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4750 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7542 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4542 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0750 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7000 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1875 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2792 -1.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2250 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7542 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4750 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0292 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0292 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7292 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1292 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9417 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 7 1 0\n 3 12 1 0\n 4 10 2 0\n 5 11 2 0\n 6 2 1 0\n 7 8 2 0\n 8 1 1 0\n 9 6 2 0\n 10 1 1 0\n 11 1 1 0\n 12 16 1 0\n 13 17 1 0\n 14 6 1 0\n 15 8 1 0\n 16 15 2 0\n 17 14 1 0\n 18 13 1 0\n 19 13 1 0\n 20 19 1 0\n 21 18 1 0\n 4 5 1 0\n 2 12 2 0\n 3 9 1 0\n 20 21 1 0\nM END\n> <chembl_id>\nCHEMBL116092\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C16H19N5/c1-2-7-20(6-1)8-5-13-10-17-16-4-3-14(9-15(13)16)21-11-18-19-12-21/h3-4,9-12,17H,1-2,5-8H2", "standard_inchi_key": "WYXPLVWYFDBFBS-UHFFFAOYSA-N"}, "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "similarity": "97.560977935791015625", "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chebi_par_id": null, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "indication_class": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL161045", "molecule_hierarchy": {"active_chembl_id": "CHEMBL161045", "molecule_chembl_id": "CHEMBL161045", "parent_chembl_id": "CHEMBL161045"}, "molecule_properties": {"alogp": "2.00", "aromatic_rings": 3, "cx_logd": "-0.56", "cx_logp": "0.99", "cx_most_apka": null, "cx_most_bpka": "8.95", "full_molformula": "C15H17N5", "full_mwt": "267.34", "hba": 4, "hba_lipinski": 5, "hbd": 1, "hbd_lipinski": 1, "heavy_atoms": 20, "molecular_species": "BASE", "mw_freebase": "267.34", "mw_monoisotopic": "267.1484", "np_likeness_score": "-1.56", "num_lipinski_ro5_violations": 0, "num_ro5_violations": 0, "psa": "49.74", "qed_weighted": "0.79", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "c1cc2[nH]cc(CCN3CCC3)c2cc1-n1cnnc1", "molfile": "\n RDKit 2D\n\n 20 23 0 0 0 0 0 0 0 0999 V2000\n -1.9500 -6.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1917 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9792 -7.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8458 -5.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2583 -5.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9750 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5250 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2375 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4667 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0375 -5.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7083 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1917 -7.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2792 -4.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2250 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2375 -7.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5250 -7.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0292 -5.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2792 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6917 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8667 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 7 2 0\n 3 12 1 0\n 4 10 2 0\n 5 11 2 0\n 6 2 1 0\n 7 8 1 0\n 8 1 1 0\n 9 6 2 0\n 10 1 1 0\n 11 1 1 0\n 12 16 2 0\n 13 17 1 0\n 14 6 1 0\n 15 8 2 0\n 16 15 1 0\n 17 14 1 0\n 18 20 1 0\n 19 13 1 0\n 20 13 1 0\n 4 5 1 0\n 2 12 1 0\n 3 9 1 0\n 19 18 1 0\nM END\n> <chembl_id>\nCHEMBL161045\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C15H17N5/c1-5-19(6-1)7-4-12-9-16-15-3-2-13(8-14(12)15)20-10-17-18-11-20/h2-3,8-11,16H,1,4-7H2", "standard_inchi_key": "MMMSRWCPDWMLQG-UHFFFAOYSA-N"}, "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "similarity": "92.8571403026580810546875", "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "withdrawn_flag": false}, {"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chebi_par_id": null, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "indication_class": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL331612", "molecule_hierarchy": {"active_chembl_id": "CHEMBL331612", "molecule_chembl_id": "CHEMBL331612", "parent_chembl_id": "CHEMBL331612"}, "molecule_properties": {"alogp": "3.17", "aromatic_rings": 3, "cx_logd": "0.05", "cx_logp": "2.40", "cx_most_apka": null, "cx_most_bpka": "9.78", "full_molformula": "C18H23N5", "full_mwt": "309.42", "hba": 4, "hba_lipinski": 5, "hbd": 1, "hbd_lipinski": 1, "heavy_atoms": 23, "molecular_species": "BASE", "mw_freebase": "309.42", "mw_monoisotopic": "309.1953", "np_likeness_score": "-1.37", "num_lipinski_ro5_violations": 0, "num_ro5_violations": 0, "psa": "49.74", "qed_weighted": "0.79", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "c1cc2[nH]cc(CCCN3CCCCC3)c2cc1-n1cnnc1", "molfile": "\n RDKit 2D\n\n 23 26 0 0 0 0 0 0 0 0999 V2000\n 0.7417 -1.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3125 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -3.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0667 -1.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2083 -1.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7917 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2667 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2250 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8792 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6542 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2042 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3125 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2667 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7917 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0667 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8542 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6625 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8417 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6292 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2125 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4167 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6042 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 6 1 0\n 3 12 1 0\n 4 10 2 0\n 5 11 2 0\n 6 7 2 0\n 7 1 1 0\n 8 9 2 0\n 9 2 1 0\n 10 1 1 0\n 11 1 1 0\n 12 15 1 0\n 13 17 1 0\n 14 7 1 0\n 15 14 2 0\n 16 9 1 0\n 17 18 1 0\n 18 16 1 0\n 19 13 1 0\n 20 13 1 0\n 21 20 1 0\n 22 19 1 0\n 23 21 1 0\n 5 4 1 0\n 12 2 2 0\n 8 3 1 0\n 23 22 1 0\nM END\n> <chembl_id>\nCHEMBL331612\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C18H23N5/c1-2-8-22(9-3-1)10-4-5-15-12-19-18-7-6-16(11-17(15)18)23-13-20-21-14-23/h6-7,11-14,19H,1-5,8-10H2", "standard_inchi_key": "BVGIRRGCWWHUON-UHFFFAOYSA-N"}, "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "similarity": "86.666667461395263671875", "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "withdrawn_flag": false}], "page_meta": {"limit": 20, "next": null, "offset": 0, "previous": null, "total_count": 3}}