{"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}}