{"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": "CHEMBL4563222", "molecule_hierarchy": {"active_chembl_id": "CHEMBL4563222", "molecule_chembl_id": "CHEMBL4563222", "parent_chembl_id": "CHEMBL4563222"}, "molecule_properties": {"alogp": "-2.87", "aromatic_rings": 0, "full_molformula": "C21H40N8O6", "full_mwt": "500.60", "hba": 8, "hbd": 9, "heavy_atoms": 35, "mw_freebase": "500.60", "np_likeness_score": "0.24", "num_ro5_violations": 2, "psa": "249.98", "qed_weighted": "0.06", "ro3_pass": "N", "rtb": 15}, "molecule_structures": {"canonical_smiles": "C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O", "molfile": " \n RDKit 2D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n 12.9053 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0 0\n 8.7057 -7.7468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7062 -6.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0014 -6.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2921 -6.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5833 -6.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8780 -6.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1692 -6.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1243 -6.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0005 -8.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7047 -9.3812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0000 -8.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2907 -9.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5859 -8.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2902 -10.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2916 -7.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 6\n 1 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 8 9 2 0\n 8 10 1 0\n 1 11 2 0\n 1 12 1 0\n 14 15 1 0\n 15 13 1 1\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 14 18 1 0\n 13 19 2 0\n 22 21 1 1\n 20 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 20 28 2 0\n 31 30 1 1\n 29 31 1 0\n 31 32 1 0\n 32 33 1 0\n 32 34 1 6\n 29 35 2 0\n 21 29 1 0\n 14 20 1 0\n 2 13 1 0\nM END\n> \nCHEMBL4563222\n\n> \nNone", "standard_inchi": "InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1", "standard_inchi_key": "IESDGNYHXIOKRW-YXMSTPNBSA-N"}, "molecule_synonyms": [], "molecule_type": "Unknown", "natural_product": 1, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 33.0, "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": {"biocomponents": [], "description": null, "helm_notation": "PEPTIDE1{T.K.[dP].R}$$$$", "molecule_chembl_id": "CHEMBL356299"}, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": "PEPTIDE1{T.K.[dP].R}$$$$", "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL356299", "molecule_hierarchy": {"active_chembl_id": "CHEMBL356299", "molecule_chembl_id": "CHEMBL356299", "parent_chembl_id": "CHEMBL356299"}, "molecule_properties": {"alogp": "-3.08", "aromatic_rings": 0, "full_molformula": "C21H40N8O6", "full_mwt": "500.60", "hba": 8, "hbd": 8, "heavy_atoms": 35, "mw_freebase": "500.60", "np_likeness_score": "0.46", "num_ro5_violations": 2, "psa": "252.48", "qed_weighted": "0.06", "ro3_pass": "N", "rtb": 15}, "molecule_structures": {"canonical_smiles": "C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O", "molfile": "\n RDKit 2D\n\n 35 35 0 0 1 0 0 0 0 0999 V2000\n 4.8042 -5.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6292 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8875 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2750 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5625 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7167 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6667 -3.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2750 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8417 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5750 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9917 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9917 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2875 -4.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2417 -4.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2667 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9917 -5.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2750 -2.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3292 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8542 -4.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9292 -2.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5750 -5.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2542 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7042 -2.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3417 -7.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4667 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1167 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6625 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2292 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7042 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1375 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9542 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1542 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4250 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4042 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7875 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 7 1 0\n 5 4 1 1\n 5 1 1 0\n 6 3 1 0\n 9 7 1 6\n 8 4 1 0\n 9 2 1 0\n 10 19 2 0\n 11 12 1 0\n 12 8 1 6\n 13 10 1 0\n 14 2 2 0\n 15 3 2 0\n 16 4 2 0\n 17 11 2 0\n 6 18 1 0\n 19 30 1 0\n 6 20 1 1\n 21 10 1 0\n 22 1 1 0\n 23 11 1 0\n 24 31 1 0\n 5 25 1 0\n 18 26 1 1\n 27 22 1 0\n 9 28 1 0\n 12 29 1 0\n 30 33 1 0\n 31 35 1 0\n 32 18 1 0\n 33 29 1 0\n 34 28 1 0\n 35 34 1 0\n 25 27 1 0\nM END\n> \nCHEMBL356299\n\n> \nNone", "standard_inchi": "InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15-,16+/m1/s1", "standard_inchi_key": "IESDGNYHXIOKRW-CWVYHPPDSA-N"}, "molecule_synonyms": [], "molecule_type": "Protein", "natural_product": 1, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "score": 23.0, "structure_type": "BOTH", "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": 2}}