{"atc_classifications": ["H01CB02"], "availability_type": 1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": 1, "cross_references": [], "dosed_ingredient": false, "first_approval": 1988, "first_in_class": 0, "helm_notation": null, "inorganic_flag": 0, "max_phase": "4.0", "molecule_chembl_id": "CHEMBL1680", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1680", "molecule_chembl_id": "CHEMBL1680", "parent_chembl_id": "CHEMBL1680"}, "molecule_properties": {"alogp": null, "aromatic_rings": null, "full_molformula": "C49H66N10O10S2", "full_mwt": "1019.26", "hba": null, "hbd": null, "heavy_atoms": null, "mw_freebase": "1019.26", "np_likeness_score": null, "num_ro5_violations": null, "psa": null, "qed_weighted": null, "ro3_pass": null, "rtb": null}, "molecule_structures": {"canonical_smiles": "C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O", "molfile": "\n RDKit 2D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 2.3228 -10.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3228 -9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0373 -9.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0373 -8.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3228 -8.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7517 -9.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6083 -9.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4662 -9.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1807 -9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4662 -8.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8952 -8.6917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6096 -8.2792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6096 -7.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3241 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3241 -6.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0386 -7.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0386 -8.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7530 -7.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4675 -7.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1820 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1820 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8981 -5.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8985 -4.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1834 -4.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4666 -4.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4698 -5.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4675 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7530 -8.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1820 -8.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1820 -9.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4675 -9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4675 -10.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7530 -9.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7530 -11.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7530 -11.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0386 -10.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0386 -9.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3241 -11.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6096 -10.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6096 -9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8952 -9.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3208 -9.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8952 -11.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8875 -11.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1807 -10.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8917 -10.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4675 -12.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4675 -13.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1820 -13.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1820 -14.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8965 -9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6109 -9.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5033 -8.5192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6964 -8.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9159 -9.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3635 -9.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6153 -10.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4198 -10.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9722 -10.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7200 -9.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6096 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6096 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8952 -6.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3241 -4.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8952 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8952 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6152 -3.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6156 -2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9006 -2.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1837 -2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1869 -3.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6042 -11.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9 8 1 6\n 34 36 1 0\n 16 18 1 0\n 36 37 2 0\n 4 5 1 0\n 36 38 1 0\n 18 19 1 0\n 38 39 1 0\n 8 10 2 0\n 39 40 1 0\n 19 20 1 1\n 9 41 1 0\n 40 42 1 1\n 20 21 1 0\n 39 43 1 0\n 2 3 1 0\n 43 44 2 0\n 43 45 1 0\n 21 22 2 0\n 9 45 1 0\n 41 11 1 0\n 40 46 1 0\n 22 23 1 0\n 35 47 1 0\n 3 6 1 1\n 47 48 1 0\n 23 24 2 0\n 48 49 1 0\n 11 12 1 0\n 49 50 1 0\n 24 25 1 0\n 30 51 1 6\n 1 2 1 0\n 51 52 1 0\n 52 56 1 0\n 25 26 2 0\n 26 21 1 0\n 55 53 1 0\n 53 54 1 0\n 54 52 2 0\n 55 56 1 0\n 12 13 1 0\n 19 27 1 0\n 2 7 1 1\n 27 28 2 0\n 13 14 1 0\n 27 29 1 0\n 55 60 2 0\n 56 57 2 0\n 57 58 1 0\n 58 59 2 0\n 59 60 1 0\n 3 4 1 0\n 15 61 1 0\n 29 30 1 0\n 61 62 1 0\n 14 15 1 6\n 61 63 2 0\n 30 31 1 0\n 62 64 1 1\n 6 8 1 0\n 62 65 1 0\n 31 32 1 0\n 65 66 1 0\n 14 16 1 0\n 66 67 2 0\n 31 33 2 0\n 67 68 1 0\n 68 69 2 0\n 32 34 1 0\n 69 70 1 0\n 16 17 2 0\n 70 71 2 0\n 71 66 1 0\n 34 35 1 1\n 39 72 1 1\nM END\n> \nCHEMBL1680\n\n> \nOCTREOTIDE", "standard_inchi": "InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1", "standard_inchi_key": "DEQANNDTNATYII-OULOTJBUSA-N"}, "molecule_synonyms": [{"molecule_synonym": "Octreotida", "syn_type": "INN_SPANISH", "synonyms": "OCTREOTIDA"}, {"molecule_synonym": "Octreotide", "syn_type": "ATC", "synonyms": "OCTREOTIDE"}, {"molecule_synonym": "Octreotide", "syn_type": "BAN", "synonyms": "OCTREOTIDE"}, {"molecule_synonym": "Octreotide", "syn_type": "INN", "synonyms": "OCTREOTIDE"}, {"molecule_synonym": "Octreotide", "syn_type": "MERCK_INDEX", "synonyms": "OCTREOTIDE"}, {"molecule_synonym": "Octreotide", "syn_type": "OTHER", "synonyms": "OCTREOTIDE"}, {"molecule_synonym": "Octreotide", "syn_type": "USAN", "synonyms": "OCTREOTIDE"}, {"molecule_synonym": "SMS 201-995", "syn_type": "RESEARCH_CODE", "synonyms": "SMS 201-995"}, {"molecule_synonym": "SMS-201-995", "syn_type": "RESEARCH_CODE", "synonyms": "SMS-201-995"}, {"molecule_synonym": "SMS-995", "syn_type": "RESEARCH_CODE", "synonyms": "SMS-995"}, {"molecule_synonym": "SMS995", "syn_type": "RESEARCH_CODE", "synonyms": "SMS995"}], "molecule_type": "Protein", "natural_product": 1, "oral": true, "orphan": 1, "parenteral": true, "polymer_flag": 0, "pref_name": "OCTREOTIDE", "prodrug": 0, "structure_type": "MOL", "therapeutic_flag": true, "topical": false, "usan_stem": "-tide", "usan_stem_definition": "peptides: inhibition of growth hormone release", "usan_substem": "-tide (-reotide)", "usan_year": 1987, "veterinary": 0, "withdrawn_flag": false}