{"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": "CHEMBL3219779", "molecule_hierarchy": {"active_chembl_id": "CHEMBL3219779", "molecule_chembl_id": "CHEMBL3219779", "parent_chembl_id": "CHEMBL3219779"}, "molecule_properties": {"alogp": "4.85", "aromatic_rings": 2, "full_molformula": "C45H69F2N9O7", "full_mwt": "886.10", "hba": 11, "hbd": 5, "heavy_atoms": 63, "mw_freebase": "886.10", "np_likeness_score": "-0.94", "num_ro5_violations": 2, "psa": "197.91", "qed_weighted": "0.09", "ro3_pass": "N", "rtb": 25}, "molecule_structures": {"canonical_smiles": "CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1", "molfile": "\n RDKit 2D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 1.6458 -16.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6632 -17.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2322 -17.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0483 -17.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3180 -16.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3760 -17.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0712 -17.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7840 -17.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3356 -16.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4161 -17.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1114 -17.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5195 -17.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8873 -17.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8242 -17.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7034 -17.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4619 -16.3687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5020 -16.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1920 -17.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2523 -17.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4793 -17.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6402 -17.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9275 -16.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9680 -17.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6000 -17.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2953 -17.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0081 -17.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7471 -16.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.3269 -15.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7515 -16.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4572 -17.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.6090 -16.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2169 -12.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.6306 -14.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2011 -13.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.8989 -15.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.7746 -16.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.9941 -15.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1751 -16.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.5895 -16.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.0002 -16.2164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1830 -16.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4911 -13.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.4535 -15.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.6512 -15.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.9068 -14.8964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4730 -15.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7529 -11.3739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 21.3761 -17.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.1922 -14.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.4454 -15.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.3237 -18.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.9226 -13.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.0370 -16.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.9270 -12.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4990 -12.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.7166 -15.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.3648 -15.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1968 -14.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.1569 -17.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.5796 -16.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 22.6988 -15.9326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4753 -14.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6942 -11.3661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 21 9 1 0\n 13 24 1 0\n 25 26 1 0\n 10 11 1 0\n 9 4 1 0\n 26 15 1 0\n 20 18 1 0\n 24 25 1 0\n 14 12 1 0\n 12 17 2 0\n 3 22 1 0\n 15 10 1 0\n 8 20 1 0\n 6 7 1 0\n 9 5 2 0\n 2 6 1 0\n 2 1 2 0\n 12 3 1 0\n 7 8 1 0\n 19 23 1 0\n 18 13 1 0\n 20 16 2 0\n 22 21 1 0\n 11 14 1 0\n 23 2 1 0\n 4 27 1 0\n 35 45 1 1\n 61 43 1 0\n 32 63 1 0\n 41 38 1 0\n 34 42 1 0\n 55 42 1 0\n 56 39 1 0\n 54 32 1 0\n 27 29 2 0\n 31 28 1 0\n 35 41 1 0\n 36 61 1 0\n 58 62 2 0\n 37 61 1 0\n 28 53 1 0\n 32 47 1 0\n 50 53 1 0\n 52 54 1 0\n 50 49 1 0\n 57 50 1 0\n 32 55 1 0\n 59 51 1 0\n 43 33 1 0\n 34 52 1 0\n 40 60 1 0\n 56 44 1 0\n 36 59 1 0\n 40 43 2 0\n 53 56 1 0\n 29 46 1 0\n 35 31 1 0\n 41 46 2 0\n 60 36 2 0\n 34 58 1 0\n 30 27 1 0\n 37 57 1 0\n 39 37 1 0\n 38 30 2 0\n 58 45 1 0\n 49 44 1 0\n 59 48 1 0\nM END\n> \nCHEMBL3219779\n\n> \nNone", "standard_inchi": "InChI=1S/C45H69F2N9O7/c1-30(2)43-54-53-31(3)56(43)37-24-35-14-15-36(25-37)55(35)23-18-38(52-44(61)33-16-19-45(46,47)20-17-33)32-10-12-34(13-11-32)51-42(60)29-63-28-41(59)50-22-9-7-5-6-8-21-49-40(58)27-62-26-39(57)48-4/h10-13,30,33,35-38H,5-9,14-29H2,1-4H3,(H,48,57)(H,49,58)(H,50,59)(H,51,60)(H,52,61)/t35?,36?,37?,38-/m0/s1", "standard_inchi_key": "YMPXNWVXTASQGZ-FIUDAGRWSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "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}