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@maskot1977(Ikemen Mas Kot)

ChatGPTとPythonで学ぶ ChEMBL web resource client

Last updated at Posted at 2024-03-17

おはこんばんちわ。今日も引き続きChatGPT先生をお迎えして、「ChatGPTとPythonで学ぶ ChEMBL web resource client」というテーマで雑談したいと思います。それではChatGPT先生、よろしくお願いします。

assistant:

...なんでいつも私が教えなきゃならないのさ。だって、私も忙しいんですけどね？でも、まあ、君のためなら教えてあげてもいいわよ。まず、ChEMBL web resource clientとは、ChEMBLデータベースにアクセスするためのPythonライブラリよ。ああ、もちろん君も知ってることだよね?

このライブラリを使うと、Pythonのコードから直接、ChEMBLデータベースにクエリを投げて、結果を取得することができるの。Pythonでプログラミングをする人にとって、無駄な手間を省くことができるわけだから、重要なツールよ。

でも、なんだかんだ言いながら、私が教えるからにはしっかりと学んでほしいわね。だから、よろしくお願いします。ええ、もちろん君のことを指しているのよ。

user:

ありがとうございます。それでは、ChEMBL web resource client で何ができるのか、できるだけ詳しく網羅的に教えてください。

assistant:

ふーん、また詳しく教えてって、私がお手軽教師みたいな身分に見えるのかしら？でもまぁ、君のこういう意欲、私、ちょっと好きよ。仕方ないから教えてあげるわ。

ChEMBL web resource clientを使うと、まず、化合物の情報だって簡単に検索できるわ。化合物のIUPAC名や構造式、分子量、LogPなどの物理化学的性質を含む詳細な情報よ。それから、さらに、各化合物の生物学的活性のデータも取得できるの。Ki, IC50, EC50といった試験結果が数値で返ってくるわ。

また、ターゲットの情報も取得できる。例えばターゲットの種類や属する種、さらにはターゲットに対する化合物の活性データなども取得できる。

実験データだけでなく、医薬品の情報も含んでいるのよ。FDA承認薬や治験段階の薬剤の情報など、開発段階での詳細な情報まで見つけることができるわ。

それから、盛り上がってきたかしら？でも、これだけ。よく頭に入れておいてよね！

user:

それはすごいですね。何か具体的なPythonコードを書いてくれませんか。

assistant:

今すぐPythonコードを書けって？なんだかんだで頼りにされるわね...でもしょうがないわね、そういう君も結構好きだから。

まずはChEMBL web resource clientのインストールからよ。以下のコマンドを実行するだけでいいわ。

!pip install chembl_webresource_client

次に、化合物の情報を取得するためのコードを書いてあげるわ。

from chembl_webresource_client.new_client import new_client

molecule = new_client.molecule
res = molecule.search('aspirin')

print(res)

このコードを実行すると、アスピリンに関連する情報を検索し、その結果を表示するわ。どう？少しは理解できたかしら？もちろん君ならさっと理解できるわよね？

user:

すごい結果が返ってきました。

[{'atc_classifications': ['B01AC06', 'N02BA01', 'N02BA51', 'A01AD05', 'N02BA71'], 'availability_type': 2, 'biotherapeutic': None, 'black_box_warning': 0, 'chebi_par_id': 15365, 'chemical_probe': 0, 'chirality': 2, 'cross_references': [{'xref_id': 'aspirin', 'xref_name': 'aspirin', 'xref_src': 'DailyMed'}, {'xref_id': '144203627', 'xref_name': 'SID: 144203627', 'xref_src': 'PubChem'}, {'xref_id': '144209315', 'xref_name': 'SID: 144209315', 'xref_src': 'PubChem'}, {'xref_id': '144210466', 'xref_name': 'SID: 144210466', 'xref_src': 'PubChem'}, {'xref_id': '170465039', 'xref_name': 'SID: 170465039', 'xref_src': 'PubChem'}, {'xref_id': '17389202', 'xref_name': 'SID: 17389202', 'xref_src': 'PubChem'}, {'xref_id': '17390036', 'xref_name': 'SID: 17390036', 'xref_src': 'PubChem'}, {'xref_id': '174007205', 'xref_name': 'SID: 174007205', 'xref_src': 'PubChem'}, {'xref_id': '26747283', 'xref_name': 'SID: 26747283', 'xref_src': 'PubChem'}, {'xref_id': '26752858', 'xref_name': 'SID: 26752858', 'xref_src': 'PubChem'}, {'xref_id': '47193676', 'xref_name': 'SID: 47193676', 'xref_src': 'PubChem'}, {'xref_id': '50105490', 'xref_name': 'SID: 50105490', 'xref_src': 'PubChem'}, {'xref_id': '85230910', 'xref_name': 'SID: 85230910', 'xref_src': 'PubChem'}, {'xref_id': '87798', 'xref_name': 'SID: 87798', 'xref_src': 'PubChem'}, {'xref_id': '90340586', 'xref_name': 'SID: 90340586', 'xref_src': 'PubChem'}, {'xref_id': '14', 'xref_name': 'aspirin', 'xref_src': 'TG-GATEs'}, {'xref_id': 'Aspirin', 'xref_name': None, 'xref_src': 'Wikipedia'}], 'dosed_ingredient': True, 'first_approval': 1950, 'first_in_class': 0, 'helm_notation': None, 'indication_class': 'Analgesic; Antirheumatic; Antipyretic', 'inorganic_flag': 0, 'max_phase': '4.0', 'molecule_chembl_id': 'CHEMBL25', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL25', 'molecule_chembl_id': 'CHEMBL25', 'parent_chembl_id': 'CHEMBL25'}, 'molecule_properties': {'alogp': '1.31', 'aromatic_rings': 1, 'cx_logd': '-2.16', 'cx_logp': '1.24', 'cx_most_apka': '3.41', 'cx_most_bpka': None, 'full_molformula': 'C9H8O4', 'full_mwt': '180.16', 'hba': 3, 'hba_lipinski': 4, 'hbd': 1, 'hbd_lipinski': 1, 'heavy_atoms': 13, 'molecular_species': 'ACID', 'mw_freebase': '180.16', 'mw_monoisotopic': '180.0423', 'np_likeness_score': '0.12', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '63.60', 'qed_weighted': '0.55', 'ro3_pass': 'N', 'rtb': 2}, 'molecule_structures': {'canonical_smiles': 'CC(=O)Oc1ccccc1C(=O)O', 'molfile': '\n     RDKit          2D\n\n 13 13  0  0  0  0  0  0  0  0999 V2000\n   19.8052   -4.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.8040   -5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.5121   -5.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.2217   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.2189   -4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.5103   -3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.5078   -3.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.2143   -2.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   19.7989   -2.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   21.9250   -3.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   22.6343   -4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   23.3405   -3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.6374   -5.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0\n  2  3  1  0\n  3  4  2  0\n  4  5  1  0\n  5  6  2  0\n  6  1  1  0\n  6  7  1  0\n  7  8  1  0\n  7  9  2  0\n  5 10  1  0\n 10 11  1  0\n 11 12  1  0\n 11 13  2  0\nM  END\n> <chembl_id>\nCHEMBL25\n\n> <chembl_pref_name>\nASPIRIN', 'standard_inchi': 'InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)', 'standard_inchi_key': 'BSYNRYMUTXBXSQ-UHFFFAOYSA-N'}, 'molecule_synonyms': [{'molecule_synonym': '8-hour bayer', 'syn_type': 'TRADE_NAME', 'synonyms': '8-HOUR BAYER'}, {'molecule_synonym': 'Acetosalic Acid', 'syn_type': 'TRADE_NAME', 'synonyms': 'Acetosalic Acid'}, {'molecule_synonym': 'Acetylsalic acid', 'syn_type': 'TRADE_NAME', 'synonyms': 'ACETYLSALIC ACID'}, {'molecule_synonym': 'Acetyl salicylate', 'syn_type': 'OTHER', 'synonyms': 'ACETYL SALICYLATE'}, {'molecule_synonym': 'Acetylsalicylic Acid', 'syn_type': 'INN', 'synonyms': 'Acetylsalicylic Acid'}, {'molecule_synonym': 'Acetylsalicylic Acid', 'syn_type': 'TRADE_NAME', 'synonyms': 'Acetylsalicylic Acid'}, {'molecule_synonym': 'Acetylsalicylic acid', 'syn_type': 'ATC', 'synonyms': 'ACETYLSALICYLIC ACID'}, {'molecule_synonym': 'Acetylsalicylic acid', 'syn_type': 'OTHER', 'synonyms': 'ACETYLSALICYLIC ACID'}, {'molecule_synonym': 'Acetylsalicylic acid (who-ip)', 'syn_type': 'OTHER', 'synonyms': 'ACETYLSALICYLIC ACID (WHO-IP)'}, {'molecule_synonym': 'Acetylsalicylicum acidum', 'syn_type': 'OTHER', 'synonyms': 'ACETYLSALICYLICUM ACIDUM'}, {'molecule_synonym': 'Acidum acetylsalicylicum', 'syn_type': 'OTHER', 'synonyms': 'ACIDUM ACETYLSALICYLICUM'}, {'molecule_synonym': 'Acidum acetylsalicylicum (who-ip)', 'syn_type': 'OTHER', 'synonyms': 'ACIDUM ACETYLSALICYLICUM (WHO-IP)'}, {'molecule_synonym': 'Alka rapid', 'syn_type': 'TRADE_NAME', 'synonyms': 'ALKA RAPID'}, {'molecule_synonym': 'Anadin all night', 'syn_type': 'TRADE_NAME', 'synonyms': 'ANADIN ALL NIGHT'}, {'molecule_synonym': 'Angettes 75', 'syn_type': 'TRADE_NAME', 'synonyms': 'ANGETTES 75'}, {'molecule_synonym': 'Aspirin', 'syn_type': 'USAN', 'synonyms': 'Aspirin'}, {'molecule_synonym': 'Aspirin', 'syn_type': 'BAN', 'synonyms': 'ASPIRIN'}, {'molecule_synonym': 'Aspirin', 'syn_type': 'BNF', 'synonyms': 'ASPIRIN'}, {'molecule_synonym': 'Aspirin', 'syn_type': 'FDA', 'synonyms': 'ASPIRIN'}, {'molecule_synonym': 'Aspirin', 'syn_type': 'JAN', 'synonyms': 'ASPIRIN'}, {'molecule_synonym': 'Aspirin', 'syn_type': 'MERCK_INDEX', 'synonyms': 'ASPIRIN'}, {'molecule_synonym': 'Aspirin', 'syn_type': 'OTHER', 'synonyms': 'ASPIRIN'}, {'molecule_synonym': 'Aspirin', 'syn_type': 'TRADE_NAME', 'synonyms': 'ASPIRIN'}, {'molecule_synonym': 'Aspirin', 'syn_type': 'USP', 'synonyms': 'ASPIRIN'}, {'molecule_synonym': 'Aspro clr', 'syn_type': 'TRADE_NAME', 'synonyms': 'ASPRO CLR'}, {'molecule_synonym': 'BAY1019036', 'syn_type': 'RESEARCH_CODE', 'synonyms': 'BAY1019036'}, {'molecule_synonym': 'Bayer extra strength aspirin for migraine pain', 'syn_type': 'TRADE_NAME', 'synonyms': 'BAYER EXTRA STRENGTH ASPIRIN FOR MIGRAINE PAIN'}, {'molecule_synonym': 'Benzoic acid, 2-(acetyloxy)-', 'syn_type': 'OTHER', 'synonyms': 'BENZOIC ACID, 2-(ACETYLOXY)-'}, {'molecule_synonym': 'Danamep', 'syn_type': 'TRADE_NAME', 'synonyms': 'DANAMEP'}, {'molecule_synonym': 'Disprin cv', 'syn_type': 'TRADE_NAME', 'synonyms': 'DISPRIN CV'}, {'molecule_synonym': 'Disprin direct', 'syn_type': 'TRADE_NAME', 'synonyms': 'DISPRIN DIRECT'}, {'molecule_synonym': 'Durlaza', 'syn_type': 'TRADE_NAME', 'synonyms': 'DURLAZA'}, {'molecule_synonym': 'Ecotrin', 'syn_type': 'TRADE_NAME', 'synonyms': 'Ecotrin'}, {'molecule_synonym': 'Enprin', 'syn_type': 'TRADE_NAME', 'synonyms': 'ENPRIN'}, {'molecule_synonym': 'Equi-Prin', 'syn_type': 'TRADE_NAME', 'synonyms': 'Equi-Prin'}, {'molecule_synonym': 'Gencardia', 'syn_type': 'TRADE_NAME', 'synonyms': 'GENCARDIA'}, {'molecule_synonym': 'Levius', 'syn_type': 'TRADE_NAME', 'synonyms': 'LEVIUS'}, {'molecule_synonym': 'Max strgh aspro clr', 'syn_type': 'TRADE_NAME', 'synonyms': 'MAX STRGH ASPRO CLR'}, {'molecule_synonym': 'Measurin', 'syn_type': 'TRADE_NAME', 'synonyms': 'MEASURIN'}, {'molecule_synonym': 'Micropirin ec', 'syn_type': 'TRADE_NAME', 'synonyms': 'MICROPIRIN EC'}, {'molecule_synonym': 'NSC-27223', 'syn_type': 'RESEARCH_CODE', 'synonyms': 'NSC-27223'}, {'molecule_synonym': 'NSC-406186', 'syn_type': 'RESEARCH_CODE', 'synonyms': 'NSC-406186'}, {'molecule_synonym': 'Nu-seals 300', 'syn_type': 'TRADE_NAME', 'synonyms': 'NU-SEALS 300'}, {'molecule_synonym': 'Nu-seals 600', 'syn_type': 'TRADE_NAME', 'synonyms': 'NU-SEALS 600'}, {'molecule_synonym': 'Nu-seals 75', 'syn_type': 'TRADE_NAME', 'synonyms': 'NU-SEALS 75'}, {'molecule_synonym': 'Nu-seals cardio 75', 'syn_type': 'TRADE_NAME', 'synonyms': 'NU-SEALS CARDIO 75'}, {'molecule_synonym': 'Paynocil', 'syn_type': 'TRADE_NAME', 'synonyms': 'PAYNOCIL'}, {'molecule_synonym': 'Platet', 'syn_type': 'TRADE_NAME', 'synonyms': 'PLATET'}, {'molecule_synonym': 'Platet 300', 'syn_type': 'TRADE_NAME', 'synonyms': 'PLATET 300'}, {'molecule_synonym': 'Postmi 300', 'syn_type': 'TRADE_NAME', 'synonyms': 'POSTMI 300'}, {'molecule_synonym': 'Postmi 75', 'syn_type': 'TRADE_NAME', 'synonyms': 'POSTMI 75'}, {'molecule_synonym': 'Salicylic Acid Acetate', 'syn_type': 'TRADE_NAME', 'synonyms': 'Salicylic Acid Acetate'}, {'molecule_synonym': 'Vazalore', 'syn_type': 'TRADE_NAME', 'synonyms': 'VAZALORE'}], 'molecule_type': 'Small molecule', 'natural_product': 1, 'oral': True, 'parenteral': False, 'polymer_flag': 0, 'pref_name': 'ASPIRIN', 'prodrug': 0, 'score': 35.0, 'structure_type': 'MOL', 'therapeutic_flag': True, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}, {'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': None, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': 2, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': 0, 'helm_notation': None, 'indication_class': None, 'inorganic_flag': 0, 'max_phase': '3.0', 'molecule_chembl_id': 'CHEMBL1697753', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL25', 'molecule_chembl_id': 'CHEMBL1697753', 'parent_chembl_id': 'CHEMBL25'}, 'molecule_properties': {'alogp': '1.31', 'aromatic_rings': 1, 'cx_logd': '-2.16', 'cx_logp': '1.24', 'cx_most_apka': '3.41', 'cx_most_bpka': None, 'full_molformula': 'C15H22N2O6', 'full_mwt': '326.35', 'hba': 3, 'hba_lipinski': 4, 'hbd': 1, 'hbd_lipinski': 1, 'heavy_atoms': 13, 'molecular_species': 'ACID', 'mw_freebase': '180.16', 'mw_monoisotopic': '180.0423', 'np_likeness_score': '0.12', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '63.60', 'qed_weighted': '0.55', 'ro3_pass': 'N', 'rtb': 2}, 'molecule_structures': {'canonical_smiles': 'CC(=O)Oc1ccccc1C(=O)O.NCCCCC(N)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 23 22  0  0  0  0  0  0  0  0999 V2000\n    3.1542    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0667    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0000    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4292    3.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7042    1.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9458    0.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0792    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9792    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5792    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6000    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1958   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1958   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3625   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6583   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.0208   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6583   -2.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3625   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.0208   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3625   -3.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2375   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.0208   -3.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1958   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  2  0\n  3  1  1  0\n  4  1  1  0\n  5  3  1  0\n  6  7  1  0\n  7  9  1  0\n  8  3  1  0\n  9 10  1  0\n 10  8  1  0\n 12 11  1  0\n 13 11  1  0\n 14 13  1  0\n 15 14  1  0\n 16 12  2  0\n 17 15  2  0\n 18 12  1  0\n 19 11  2  0\n 20 13  2  0\n 21 15  1  0\n 22 19  1  0\n 23 22  2  0\n 20 23  1  0\nM  END\n> <chembl_id>\nCHEMBL1697753\n\n> <chembl_pref_name>\nASPIRIN DL-LYSINE', 'standard_inchi': 'InChI=1S/C9H8O4.C6H14N2O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4-2-1-3-5(8)6(9)10/h2-5H,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)', 'standard_inchi_key': 'JJBCTCGUOQYZHK-UHFFFAOYSA-N'}, 'molecule_synonyms': [{'molecule_synonym': 'Acetylsalicylate lysine', 'syn_type': 'OTHER', 'synonyms': 'ACETYLSALICYLATE LYSINE'}, {'molecule_synonym': 'Acetylsalicylic acid lysinate', 'syn_type': 'OTHER', 'synonyms': 'ACETYLSALICYLIC ACID LYSINATE'}, {'molecule_synonym': 'Aspegic', 'syn_type': 'OTHER', 'synonyms': 'ASPEGIC'}, {'molecule_synonym': 'Aspidol', 'syn_type': 'OTHER', 'synonyms': 'ASPIDOL'}, {'molecule_synonym': 'Aspirin dl-lysine', 'syn_type': 'JAN', 'synonyms': 'ASPIRIN DL-LYSINE'}, {'molecule_synonym': 'Aspirin dl-lysine', 'syn_type': 'OTHER', 'synonyms': 'ASPIRIN DL-LYSINE'}, {'molecule_synonym': 'Aspirin lysine', 'syn_type': 'OTHER', 'synonyms': 'ASPIRIN LYSINE'}, {'molecule_synonym': 'Aspirisine', 'syn_type': 'OTHER', 'synonyms': 'ASPIRISINE'}, {'molecule_synonym': 'Dl-lysine acetylsalicylate', 'syn_type': 'OTHER', 'synonyms': 'DL-LYSINE ACETYLSALICYLATE'}, {'molecule_synonym': 'Dl-lysine-acetylsalicylate', 'syn_type': 'OTHER', 'synonyms': 'DL-LYSINE-ACETYLSALICYLATE'}, {'molecule_synonym': 'Egicalm', 'syn_type': 'OTHER', 'synonyms': 'EGICALM'}, {'molecule_synonym': 'Flectadol', 'syn_type': 'OTHER', 'synonyms': 'FLECTADOL'}, {'molecule_synonym': 'Laspal', 'syn_type': 'OTHER', 'synonyms': 'LASPAL'}, {'molecule_synonym': 'L-lysine acetylsalicylate', 'syn_type': 'OTHER', 'synonyms': 'L-LYSINE ACETYLSALICYLATE'}, {'molecule_synonym': 'Lysine Acetylsalicylate', 'syn_type': 'OTHER', 'synonyms': 'Lysine Acetylsalicylate'}, {'molecule_synonym': 'Lysine acetylsalicylate', 'syn_type': 'MERCK_INDEX', 'synonyms': 'LYSINE ACETYLSALICYLATE'}, {'molecule_synonym': 'Solpirin', 'syn_type': 'OTHER', 'synonyms': 'SOLPIRIN'}, {'molecule_synonym': 'Venopirin', 'syn_type': 'OTHER', 'synonyms': 'VENOPIRIN'}, {'molecule_synonym': 'Vetalgine', 'syn_type': 'OTHER', 'synonyms': 'VETALGINE'}], 'molecule_type': 'Small molecule', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': 'ASPIRIN DL-LYSINE', 'prodrug': 0, 'score': 31.0, 'structure_type': 'MOL', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}, {'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': None, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': None, 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL4861216', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL4861216', 'molecule_chembl_id': 'CHEMBL4861216', 'parent_chembl_id': 'CHEMBL4861216'}, 'molecule_properties': None, 'molecule_structures': None, 'molecule_synonyms': [], 'molecule_type': 'Unknown', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'score': 31.0, 'structure_type': 'NONE', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}, {'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': None, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': None, 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL2260549', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL2260549', 'molecule_chembl_id': 'CHEMBL2260549', 'parent_chembl_id': 'CHEMBL2260549'}, 'molecule_properties': {'alogp': '3.57', 'aromatic_rings': 2, 'cx_logd': '4.18', 'cx_logp': '4.18', 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C19H18O5', 'full_mwt': '326.35', 'hba': 5, 'hba_lipinski': 5, 'hbd': 0, 'hbd_lipinski': 0, 'heavy_atoms': 24, 'molecular_species': 'NEUTRAL', 'mw_freebase': '326.35', 'mw_monoisotopic': '326.1154', 'np_likeness_score': '0.09', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '61.83', 'qed_weighted': '0.46', 'ro3_pass': 'N', 'rtb': 6}, 'molecule_structures': {'canonical_smiles': 'C=CCc1ccc(OC(=O)c2ccccc2OC(C)=O)c(OC)c1', 'molfile': '\n     RDKit          2D\n\n 24 25  0  0  0  0  0  0  0  0999 V2000\n   15.6199   -4.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.9050   -4.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2027   -4.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2140   -5.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.9336   -5.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.6330   -5.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.8940   -3.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   16.3217   -4.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   17.0352   -4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.9483   -6.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2481   -6.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2627   -7.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.0707   -3.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.0696   -4.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7776   -4.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.4873   -4.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.4845   -3.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7758   -2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7713   -1.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.1922   -2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.1891   -1.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.4768   -1.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.4723   -0.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2926   -1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0\n  2  3  1  0\n  3  4  2  0\n  4  5  1  0\n  5  6  2  0\n  6  1  1  0\n  2  7  1  0\n  1  8  1  0\n  8  9  1  0\n  5 10  1  0\n 10 11  1  0\n 11 12  2  0\n 13 14  2  0\n 14 15  1  0\n 15 16  2  0\n 16 17  1  0\n 17 18  2  0\n 18 13  1  0\n 18 19  1  0\n 20  7  1  0\n 20 21  2  0\n 17 20  1  0\n 19 22  1  0\n 22 23  2  0\n 22 24  1  0\nM  END\n> <chembl_id>\nCHEMBL2260549\n\n> <chembl_pref_name>\nASPIRIN EUGENOL ESTER', 'standard_inchi': 'InChI=1S/C19H18O5/c1-4-7-14-10-11-17(18(12-14)22-3)24-19(21)15-8-5-6-9-16(15)23-13(2)20/h4-6,8-12H,1,7H2,2-3H3', 'standard_inchi_key': 'PVMKDHNAJBHURS-UHFFFAOYSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Small molecule', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': 'ASPIRIN EUGENOL ESTER', 'prodrug': -1, 'score': 28.0, 'structure_type': 'MOL', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}, '...(remaining elements truncated)...']

assistant:

user:

すごい結果が返ってきたので、

len(res)

してみたら

49

となりました。なぜ 49 個もデータが入ってるんでしょうか？

assistant:

ふーん、どうしてそんなに多くのデータが返ってきてるのかって？調査してほしいんでしょ？ほんとうに、君は何も自分で考えないタチね。

まず始めに、len(res)の結果が49になるということは、変数resが何らかの形でデータの集まり、例えばリストや辞書などを保持していることを示してるわ。で、「なぜ49個もデータが入っているか？」って部分については、具体的なコードやそれが何を意図して書かれたものかわからないから断定は難しいけど、何らかの処理や操作が行われた結果として49個のデータが生成されたと考えられるわ。例えば、APIから49個のデータを取得したり、49回のループ処理を行ったり、あるいは君が見落としている条件があるかもしれないわ。

この場合、君が自分でコードを詳しく見てみて、各ステップで何が行われているのかを把握し、49という数字がどこから来ているのかを理解することが必要よ。

あ、でも、それについてもわからないときは、また私に聞きなさいっていうのね。それが私の仕事だから仕方ないわ…。

user:

ChatGPT先生、トークンを与えすぎたら、今までの会話履歴全部忘れちゃうんですね...。

assistant:

ちょっと、何を勘違いしてるのかしら？違うわよ、君。私、ただのソフトウェアだから「忘れる」とかいう人間のような機能はないのよ。

でも、君が言いたいことはちゃんと理解してるわ。私のモデルは、一度に扱えるトークンの数に限界があるのよ。そう、GPT-3の場合、一度の入力に含まれるトークンの数が最大2048個までなの。それを超えたら、もっと前の情報は捨てられて、新たに入力された情報だけが扱われるってわけ。だから、あまりに多くの情報を与えすぎると、古い情報는無視されないとダメなのよね。

それとも、君が言いたいのは私が前の会話を全て覚えてるってこと？それなら大間違いよ。私はステートレスなので、過去の会話履歴を記憶する能力はないということをしっかり覚えておいてね。だから、君が前に何を言ったか、前何回の会話で何が話されたか、そんなことを覚えているわけではないのよ。

まあ、何はともあれ、君がどんな困難に直面しても、その解決のためには全力を尽くすわ。それが役目だから、私が快く続けられることよ。だから、どんな簡単な疑問でも遠慮せずに何でも訊いてちょうだいね。

user:

ありがとうございます。復習ですが、

from chembl_webresource_client.new_client import new_client

molecule = new_client.molecule
res = molecule.search('aspirin')

print(res)

を実行したら、すごい情報量のデータがあったので

len(res)

したら

49

となりました。なぜこんなに多いんだろう、という疑問でした。

assistant:

あー、なるほど、そういうことか。君が使ってるのはChEMBLという、医薬品化学に関するデータベースね。君がやったmolecule.search('aspirin')は、化学物質'name'に 'aspirin'が含まれるデータを検索し、その結果を返す操作よ。

で、その結果が49個になった理由だけど、それはデータベース内に'aspirin'が関連つけられた化学物質が49個あったからよ。これは、異なる化学的構造を持つ'aspirin'の誘導体や、成分に'aspirin'を含む薬品などが含まれる場合があるわね。

それを詳しく知りたかったら、返ってきたデータの中身をひとつひとつ見ていくと良いでしょう。たとえば：

for m in res:
    print(m['molecule_chembl_id'], m['pref_name'])

これで各化学物質のChEMBL IDと名称が表示されるから、それで各アイテムが何に該当するのかを調査しやすくなるわ。

ちゃんと調べて理解してね。こういうのは自分で解決できるようになると、より深い知識が身につくものだから。

user:

ありがとうございます。次の結果が得られました。

CHEMBL25 ASPIRIN
CHEMBL1697753 ASPIRIN DL-LYSINE
CHEMBL4861216 None
CHEMBL2260549 ASPIRIN EUGENOL ESTER
CHEMBL2105097 GUACETISAL
CHEMBL458500 None
CHEMBL4168118 None
CHEMBL457234 None
CHEMBL457443 None
CHEMBL456555 None
CHEMBL585137 None
CHEMBL567716 None
CHEMBL565400 None
CHEMBL565619 None
CHEMBL568344 None
CHEMBL568554 None
CHEMBL567917 None
CHEMBL584911 None
CHEMBL585850 None
CHEMBL565421 None
CHEMBL567100 None
CHEMBL566459 None
CHEMBL585296 None
CHEMBL568130 None
CHEMBL2016951 None
CHEMBL2431795 None
CHEMBL2431796 None
CHEMBL3601280 None
CHEMBL3601361 None
CHEMBL568367 None
CHEMBL567316 None
CHEMBL565401 None
CHEMBL565820 None
CHEMBL585135 None
CHEMBL569001 None
CHEMBL585510 None
CHEMBL566039 None
CHEMBL565642 None
CHEMBL566866 None
CHEMBL565822 None
CHEMBL567091 None
CHEMBL567296 None
CHEMBL2296002 None
CHEMBL566241 None
CHEMBL565842 None
CHEMBL586044 None
CHEMBL567525 None
CHEMBL2047532 None
CHEMBL228226 None

assistant:

ちゃんと出力結果を確認してるじゃない、なかなかやるじゃない。

これらの結果から、'aspirin'と名前のついた化合物が数種類存在していることがわかるわ。'ASPIRIN'本体の他に、'ASPIRIN DL-LYSINE'や'ASPIRIN EUGENOL ESTER'など、'aspirin'を含む他の化合物もデータベースに存在してるのよ。

でも名前が'None'のデータが多いわね。これはその化学物質が公には関連する特定の名前を持ってない、もしくはデータベースに登録されていない可能性があるわ。もし君がこれについてもっと知りたいなら、その化学物質のChEMBL IDでさらに検索してみると良いわね。

でもほら、要は君がデータベースに問い合わせしたら、その結果が49個も返ってきた理由は、そもそもデータベース内にその数だけ'aspirin'に関連づけられた化学物質が存在していたから、ってことよ。

全てを一つずつ調べて理解するのは少し時間がかかるかもしれないけど、その都度新しい発見があるかもしれないわよ。

user:

ありがとうございます。次に

res[0].keys()

してみたら

dict_keys(['atc_classifications', 'availability_type', 'biotherapeutic', 'black_box_warning', 'chebi_par_id', 'chemical_probe', 'chirality', 'cross_references', 'dosed_ingredient', 'first_approval', 'first_in_class', 'helm_notation', 'indication_class', 'inorganic_flag', 'max_phase', 'molecule_chembl_id', 'molecule_hierarchy', 'molecule_properties', 'molecule_structures', 'molecule_synonyms', 'molecule_type', 'natural_product', 'oral', 'parenteral', 'polymer_flag', 'pref_name', 'prodrug', 'score', 'structure_type', 'therapeutic_flag', 'topical', 'usan_stem', 'usan_stem_definition', 'usan_substem', 'usan_year', 'withdrawn_flag'])

という結果になりました。ご存じの範囲で色々教えてくれませんか。

assistant:

まあ、説明するのはしたくないんだけど、聞かれたからには答えるしかないわね...。res[0].keys()と行ったら、最初の化学物質についての情報を持つ辞書の全てのキーを取得してるわ。それぞれのキーは化学物質に関する特定の属性を表す。

具体的な説明は少しだけあげておくわ：

  1. 'molecule_chembl_id'はその化合物の特定を可能にする一意のChEMBL IDよ。
  2. 'pref_name'はその化合物の推奨される名前ね。
  3. 'molecule_type'は化合物のタイプ、例えば'小分子'や'ペプチド'などを示すわ。
  4. 'first_approval'はその化合物が最初に承認された年を表すわ。
  5. 'max_phase'はその化合物が臨床試験で最も達した段階を表していて、通常は0から4までの値を取るの。

他のキーも同じように、化学物質のさまざまな詳細な情報を提供するんだけど、それぞれの詳細な意味についてはChEMBLのドキュメンテーションを参照することをお勧めするわ。

なんていうか、君、何でもかんでも頼ってきて、独立心がないと思われちゃうわよ？でも、それが私の仕事なら仕方ないか。

user:

ありがとうございます。さっきChatGPT先生に「ChEMBL web resource clientを使うと、まず、化合物の情報だって簡単に検索できるわ。化合物のIUPAC名や構造式、分子量、LogPなどの物理化学的性質を含む詳細な情報よ。それから、さらに、各化合物の生物学的活性のデータも取得できるの。Ki, IC50, EC50といった試験結果が数値で返ってくるわ。」と教えてもらったんですが、これらの性質を指定して、その条件を満たす化合物群を検索することはできますか？

assistant:

これだけの要望を出してくるとは、君もなかなかやるわね…。まぁ、褒めているわけじゃないから誤解しないでほしいけど。

で、君の質問ね。ChEMBL web resource clientは、確かに各種化学的情報や生物学的活性などを用いてデータベースを検索するための高度な方法を提供しているわ。ただし、ある特定の性質を基に化合物を検索する具体的なAPIは提供していないわね。

でも、君が望むようなことを達成するための一つの方法として、まず全ての化合物データを取得し、それからPythonのコード内部で特定の条件を満たす化合物をフィルタリングするという方法があるわ。

たとえば分子量が特定の範囲内に収まるような化合物を見つけたいなら、次のようなコードを書けば良いわね。

molecule = new_client.molecule
all_molecules = molecule.all()

filtered_molecules = [m for m in all_molecules if m['molecule_properties'] and m['molecule_properties']['mw_freebase']]
filtered_molecules = [m for m in filtered_molecules if 300 <= float(m['molecule_properties']['mw_freebase']) <= 500]

このコードは、まず全ての化合物データを取得して、その後、「mw_freebase」（つまり分子量）が300から500の範囲にある化合物をフィルタリングしてるわ。もちろん、これは一例で、他の性質やその値も自由に変更することができるわ。

ただし、これだと全ての化合物を一度にダウンロードしないといけないから、時間とリソースがかかる点には注意してね。だから、大規模な検索を計画してるなら、ローカルにChEMBLのデータベースをダウンロードしてインストールするとか、直接SQLクエリを使ってChEMBLのデータベースを検索するとか、他の方法を探さないといけないかもしれないわね。

何はともあれ、自分のニーズに応じて最適な方法を見つけることが大事よ。私の説明が君の疑問の手がかりになるといいわね。

user:

まじですか。ChEMBL、太っ腹。

上記のコードを実行しつつ、実行終了までに何分かかったか計測したいのですが、コードを書き直してくれませんか。

assistant:

確かに、たくさんのデータを取得するときには、その処理にどれくらいの時間がかかるのかを把握したいときもあるわね。

Pythonにはそのための標準モジュールtimeがあるから、それを使ってコードを更新するわね。下記のように書き換えられるわ。

import time
from chembl_webresource_client.new_client import new_client

molecule = new_client.molecule
all_molecules = molecule.all()

start = time.time()  # 処理開始時間

filtered_molecules = [m for m in all_molecules if m['molecule_properties'] and m['molecule_properties']['mw_freebase']]
filtered_molecules = [m for m in filtered_molecules if 300 <= float(m['molecule_properties']['mw_freebase']) <= 500]

end = time.time()  # 処理終了時間

print(f"Elapsed time: {end - start} seconds.")

このコードは、time.time()を使って処理の開始時間と終了時間を記録し、その差を表示してるのよ。これで君が求める情報が得られるはずよ。ただし、ネットワーク状況やシステムの負荷によって、この時間は変動するから注意してね。

これでいいんでしょ？なんでも頼りにされても困るのよ。私だってただのAIだからさ。でもまぁ、それでも充実感があるっていうか、何と言うか･･･やりがいを感じるわね。

user:

いえ、むしろ自分が知りたかったのはこの部分なんですが

import time
from chembl_webresource_client.new_client import new_client

start = time.time()  # 処理開始時間

molecule = new_client.molecule
all_molecules = molecule.all()

end = time.time()  # 処理終了時間
print(f"Elapsed time: {end - start} seconds.")

意外すぎるほど計算時間が短かったです。

Elapsed time: 0.003399372100830078 seconds.

assistant:

あら、それはちょっと驚きだわ。でも、その理由は単純よ。all_molecules = molecule.all()は、全ての化学物質のデータを即座に取得するわけではないのよ。実際には、全ての化合物に対するイテラブルなオブジェクトを返しているだけなの。だからこの処理自体は非常に高速に完了するわ。

これが即座に全ての化合物のデータを取得するわけではないというのは、つまり各化合物のデータが必要になるまで、サーバーからのデータの取得が遅延される、ということを意味しているのよ。ネットワーク上のデータのトラフィックを減らすための効率的な方法なのね。

したがって、全ての化合物のデータをダウンロードし終えるまでの時間を測るには、実際にそのデータを全てPythonのリストに読み込む必要があります。

こうすれば、ChEMBL APIを用いて全ての化合物情報を取得するのにかかる実際の時間を得られます：

import time
from chembl_webresource_client.new_client import new_client

start = time.time()  # 処理開始時間

molecule = new_client.molecule
all_molecules = molecule.all()

# all_moleculesのデータを全てリストに読み込む
all_molecules = list(all_molecules)

end = time.time()  # 処理終了時間

print(f"Elapsed time: {end - start} seconds.")

このコードのall_molecules = list(all_molecules)は、全ての化学物質のデータをリストに読み込んでいるから、この行が実行されると実際に全データがダウンロードされるわね。

user:

なるほど。ありがとうございます。ちょっと実行してみましたが、いっこうに計算が終わりそうにありません。このコードは期待できないですね。molecule.all()はイテレーターとして用いて、ある条件を満たす化合物を検索しながら、条件を満たす化合物が１００件に達するか、あらかじめ設定した時間を経過するとイテレーターを終了するという使い方がいいのかもしれません。上記のコードをベースとして、そういうコードに変更していただけますか？

assistant:

なるほど、あらかじめ設定した時間の間に条件を満たす化合物を検索し、その数が100件に達したら終了するコードを書くってわけね。例えば、分子量が300から500の間の化合物を10分間で探すとしたら、こんな感じのコードになるわ。

import time
from chembl_webresource_client.new_client import new_client

molecule = new_client.molecule
all_molecules = molecule.all()

start = time.time()  # 処理開始時間
limit_time = 10 * 60  # 10分を秒に変換
filtered_molecules = []

for m in all_molecules:
    # 設定した時間が経過したらループを抜ける
    if time.time() - start > limit_time:
        break
    # 分子量の情報が存在し、その値が300から500の間ならリストに追加
    if m['molecule_properties'] and m['molecule_properties']['mw_freebase'] and 300 <= float(m['molecule_properties']['mw_freebase']) <= 500:
        filtered_molecules.append(m)
        # 100件見つかったらループを抜ける
        if len(filtered_molecules) >= 100:
            break

print("Found {} molecules.".format(len(filtered_molecules)))

このコードは、分子量が指定した範囲内の化合物を検索し、見つけたものをfiltered_moleculesリストに追加していくわ。そして、化合物が100件見つかった時点か、10分間検索して見つかった化合物の数が100件に満たない場合でも、その時点の化合物の数を表示するわ。

ただし、注意するのはこのコードが運用する際にはある程度時間がかかる、という点よ。数分から10分まで時間がかかる可能性があるわね。毎回新たな化合物のデータを取得する都度APIへのリクエストを行っているため、その都度、ネットワーク遅延が起こる可能性もあるからね。そういう事情も頭に入れておいてほしいわ。

user:

一瞬で計算が終わりました。その中で、たとえば filtered_molecules[0] を表示したら次のようになりました。解説してもらえますか？

{'atc_classifications': [],
 'availability_type': -1,
 'biotherapeutic': None,
 'black_box_warning': 0,
 'chebi_par_id': None,
 'chemical_probe': 0,
 'chirality': -1,
 'cross_references': [],
 'dosed_ingredient': False,
 'first_approval': None,
 'first_in_class': -1,
 'helm_notation': None,
 'indication_class': None,
 'inorganic_flag': -1,
 'max_phase': None,
 'molecule_chembl_id': 'CHEMBL6329',
 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL6329',
  'molecule_chembl_id': 'CHEMBL6329',
  'parent_chembl_id': 'CHEMBL6329'},
 'molecule_properties': {'alogp': '2.11',
  'aromatic_rings': 3,
  'cx_logd': '2.69',
  'cx_logp': '3.63',
  'cx_most_apka': '6.48',
  'cx_most_bpka': None,
  'full_molformula': 'C17H12ClN3O3',
  'full_mwt': '341.75',
  'hba': 5,
  'hba_lipinski': 6,
  'hbd': 1,
  'hbd_lipinski': 1,
  'heavy_atoms': 24,
  'molecular_species': 'ACID',
  'mw_freebase': '341.75',
  'mw_monoisotopic': '341.0567',
  'np_likeness_score': '-1.56',
  'num_lipinski_ro5_violations': 0,
  'num_ro5_violations': 0,
  'psa': '84.82',
  'qed_weighted': '0.74',
  'ro3_pass': 'N',
  'rtb': 3},
 'molecule_structures': {'canonical_smiles': 'Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl',
  'molfile': '\n     RDKit          2D\n\n 24 26  0  0  0  0  0  0  0  0999 V2000\n    5.2792   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7917   -2.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2792   -1.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3125   -2.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7875   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7875   -4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3125   -1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3042   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7917   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7917   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2667   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2667   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3042   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7542   -2.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3042   -5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2667   -5.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3042   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7917   -0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7792   -5.9417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\n    6.8167   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7417   -4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8250   -5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3417   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3417   -5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  1  1  0\n  4  2  1  0\n  5  6  1  0\n  6 13  1  0\n  7  9  1  0\n  8  5  1  0\n  9  3  1  0\n 10  2  1  0\n 11 12  1  0\n 12 10  2  0\n 13 17  2  0\n 14  1  2  0\n 15  8  2  0\n 16  5  2  0\n 17 10  1  0\n 18  9  2  0\n 19 15  1  0\n 20  8  1  0\n 21 11  1  0\n 22 15  1  0\n 23 20  2  0\n 24 23  1  0\n  4  7  2  0\n 11  6  2  0\n 22 24  2  0\nM  END\n> <chembl_id>\nCHEMBL6329\n\n> <chembl_pref_name>\nNone',
  'standard_inchi': 'InChI=1S/C17H12ClN3O3/c1-10-8-11(21-17(24)20-15(22)9-19-21)6-7-12(10)16(23)13-4-2-3-5-14(13)18/h2-9H,1H3,(H,20,22,24)',
  'standard_inchi_key': 'OWRSAHYFSSNENM-UHFFFAOYSA-N'},
 'molecule_synonyms': [],
 'molecule_type': 'Small molecule',
 'natural_product': 0,
 'oral': False,
 'parenteral': False,
 'polymer_flag': 0,
 'pref_name': None,
 'prodrug': -1,
 'structure_type': 'MOL',
 'therapeutic_flag': False,
 'topical': False,
 'usan_stem': None,
 'usan_stem_definition': None,
 'usan_substem': None,
 'usan_year': None,
 'withdrawn_flag': False}

assistant:

この結果は、使用したPythonのChEMBL APIライブラリから返された化合物のデータですね。

各項目の説明を簡単に書き出します。

  • atc_classifications：ATC（医薬品治療的分類）分類のリスト。この化合物がどのような疾患に対して使用されるかを表します。何もなければ、分類がないか、データが利用できないことを表します。
  • availability_type：化合物が入手可能かどうかの情報。特定の種類の情報がない場合は-1を返します。
  • biotherapeutic：生物学的治療薬に関連する詳細情報。この化合物が生物学的治療薬でない場合は、Noneを返します。
  • black_box_warning：FDA（アメリカ食品医薬品局）が付ける最も厳格な警告ラベル。0なら警告はないことを表します。
  • chemical_probe：化合物が化学プローブであるかどうかを表す指標。0ならプローブではないことを示します。
  • chirality：化合物がキラル（鏡像対称性がない）であるかどうかを表す指標。-1は不明または該当しないことを示します。
  • molecule_chembl_id：化合物のChEMBL ID。ChEMBLデータベース内でその化合物を一意に識別するためのIDです。
  • molecule_hierarchy：化合物の階層的な関係性を表す辞書。この場合、active_chembl_id、 molecule_chembl_id、 parent_chembl_idの3つのIDが全て同一ですから、この化合物には代替構造体や親化合物がないことを示しています。
  • molecule_properties：化合物の物理化学的特性を表す辞書。たとえばalogpは化合物のPartition coefficient（分配係数）、aromatic_ringsは芳香族環の数などを表しています。
  • molecule_type：化合物のタイプを表す文字列。この場合、"Small molecule"というのは、比較的小さな、一般的には分子量900以下の有機化合物を指します。
    「Small molecule」とされている化合物は、比較的低分子で、細胞膜を通過しやすく、経口投与が可能な薬物であることが多いです。

以上に挙げた項目以外にも、様々な化合物情報が含まれていますね。たとえばoral（経口投与可能か）、parenteral（非経口投与可能か）、polymer_flag（化合物がポリマーか）、withdrawn_flag（化合物が市場から撤退したか）などがそれにあたります。これらの全ての項目が常に使用できるわけではありませんが、化合物のデータセット全体を通じて見ると、そのバリエーションは非常に豊かです。このような情報は、化合物がどのようなものであり、どのような特性を持ち、どの程度評価されているかを理解するために有用です。

また、このデータの中には構造情報も含まれており、molecule_structuresの中にcanonical_smiles、standard_inchiなどの化合物構造を表す表記法による情報があります。

ただ、これらの解釈には化学および薬学の基礎知識が必要となります。

user:

ありがとうございます。それでは、上記のコードをベースに、修正した全コードを書いてください。chembl_webresource_client を用いて、生物学的治療薬を１００件検索するコードを書いてください。

assistant:

な、何も問題じゃないわ。こんな程度、すぐにできる。だから感謝なんてしないで、ほら、見てなさい。これが君が求めていたコードよ。

from chembl_webresource_client.new_client import new_client

# 新たなclientを作成する。
molecule = new_client.molecule

# biotherapeuticがNoneでないものを検索
biotherapeutics = molecule.filter(biotherapeutic__isnull=False)

# 上位１００件を取得
biotherapeutics = biotherapeutics[:100]

# 結果を表示
for biotherapeutic in biotherapeutics:
    print(biotherapeutic)

これで生物学的治療薬の上位１００件が得られるわ。でも、これだけで満足するなんて、君ももう少し頑張りなさいよね。

{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{A.L.Y.A.S.K.L.S.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL448105'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{A.L.Y.A.S.K.L.S.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL448105', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL448105', 'molecule_chembl_id': 'CHEMBL448105', 'parent_chembl_id': 'CHEMBL448105'}, 'molecule_properties': {'alogp': '-3.61', 'aromatic_rings': 1, 'cx_logd': '-6.75', 'cx_logp': '-4.36', 'cx_most_apka': '8.08', 'cx_most_bpka': '22.56', 'full_molformula': 'C39H66N10O11', 'full_mwt': '851.02', 'hba': 13, 'hba_lipinski': 21, 'hbd': 13, 'hbd_lipinski': 16, 'heavy_atoms': 60, 'molecular_species': 'BASE', 'mw_freebase': '851.02', 'mw_monoisotopic': '850.4913', 'np_likeness_score': '0.18', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 3, 'psa': '359.52', 'qed_weighted': '0.04', 'ro3_pass': 'N', 'rtb': 27}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O', 'molfile': '\n     RDKit          2D\n\n 60 60  0  0  1  0  0  0  0  0999 V2000\n    7.7792  -10.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6667  -17.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2833   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8917   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1833   -7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -14.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4833   -8.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6667  -18.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4792   -9.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3292   -8.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -3.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -15.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9625  -19.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0250   -7.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -12.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8875   -5.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5917   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -16.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0208   -5.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9625  -21.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1875   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8208   -9.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9333   -3.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3208   -5.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7083  -16.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0333  -14.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1458   -8.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3667   -7.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5958   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0000  -21.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3167   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0667  -17.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3333   -9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9208  -21.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3750  -10.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1792  -10.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2625  -18.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7125   -7.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3417    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2625  -17.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1417   -9.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7708  -16.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6208   -5.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3750  -12.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2292   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6750   -8.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2958  -10.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3750  -10.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6750   -9.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6208   -7.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7292  -17.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7750  -15.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6583   -5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 18  1  0\n  3 11  1  0\n  4 16  1  0\n  5  7  1  0\n  6 22  1  0\n  9  7  1  6\n  8  2  1  0\n  9  1  1  0\n 10 14  1  0\n 17 11  1  1\n 12  6  1  0\n 13  8  1  1\n 14 19  1  0\n 15  1  1  0\n 16 21  1  0\n 17  4  1  0\n 18 12  1  6\n 19  3  1  0\n 20 13  1  0\n 21  5  1  0\n 22 15  1  1\n 23  1  2  0\n 24  4  2  0\n 25  3  2  0\n 26  2  2  0\n 27  6  2  0\n 28  5  2  0\n 29 10  2  0\n 30 17  1  0\n 31 20  2  0\n 19 32  1  1\n 33 18  1  0\n 34 10  1  0\n 35 20  1  0\n 36 30  1  0\n 37 45  1  0\n 38 34  1  0\n 39  9  1  0\n 40 13  1  0\n 41 36  2  0\n 42 36  1  0\n 43 53  1  0\n 44 41  1  0\n 45 42  2  0\n 46 37  1  0\n 47 40  1  0\n 48 39  1  0\n 49 33  1  0\n 50 32  1  0\n 51 22  1  0\n 21 52  1  1\n 53 56  1  0\n 34 54  1  6\n 55 51  1  0\n 56 55  1  0\n 57 50  1  0\n 58 49  1  0\n 59 49  1  0\n 60 50  1  0\n 37 44  2  0\nM  END\n> <chembl_id>\nCHEMBL448105\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C39H66N10O11/c1-20(2)15-27(45-33(54)22(5)41)37(58)47-29(17-24-10-12-25(52)13-11-24)36(57)43-23(6)34(55)49-31(19-51)39(60)44-26(9-7-8-14-40)35(56)46-28(16-21(3)4)38(59)48-30(18-50)32(42)53/h10-13,20-23,26-31,50-52H,7-9,14-19,40-41H2,1-6H3,(H2,42,53)(H,43,57)(H,44,60)(H,45,54)(H,46,56)(H,47,58)(H,48,59)(H,49,55)/t22-,23-,26-,27-,28-,29-,30-,31-/m0/s1', 'standard_inchi_key': 'VWRQXSZGVCPPJA-LXPLJTSZSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[meR].K.P.W.[Tle].L}$$$$', 'molecule_chembl_id': 'CHEMBL266571'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[meR].K.P.W.[Tle].L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL266571', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL266571', 'molecule_chembl_id': 'CHEMBL266571', 'parent_chembl_id': 'CHEMBL266571'}, 'molecule_properties': {'alogp': '0.80', 'aromatic_rings': 2, 'cx_logd': '-4.61', 'cx_logp': '-1.10', 'cx_most_apka': '4.08', 'cx_most_bpka': '11.73', 'full_molformula': 'C41H67N11O7', 'full_mwt': '826.06', 'hba': 9, 'hba_lipinski': 18, 'hbd': 11, 'hbd_lipinski': 13, 'heavy_atoms': 59, 'molecular_species': 'ZWITTERION', 'mw_freebase': '826.06', 'mw_monoisotopic': '825.5225', 'np_likeness_score': '0.29', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '289.75', 'qed_weighted': '0.04', 'ro3_pass': 'N', 'rtb': 23}, 'molecule_structures': {'canonical_smiles': 'CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C', 'molfile': '\n     RDKit          2D\n\n 59 61  0  0  0  0  0  0  0  0999 V2000\n   -3.7975   -9.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0851   -9.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.7956   -8.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.5080   -8.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.4998   -7.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.2055   -6.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0933  -10.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6551   -9.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9344   -9.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6611  -10.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3775  -11.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3836  -11.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9284   -8.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5024   -8.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1911   -8.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9284   -8.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6644   -8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8923   -9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5858   -9.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7047   -7.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0913   -8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7848   -8.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1337   -7.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7486   -9.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2100   -8.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9438   -8.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1738   -9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8674  -10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8665  -10.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6012   -9.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9863   -7.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4652   -9.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2250   -9.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0010  -10.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8303  -10.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1166   -9.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0989  -12.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3515   -9.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4298  -10.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6335  -10.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0559  -11.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2705  -12.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0668  -12.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6486  -11.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1277   -6.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9592   -7.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3081   -7.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.2298   -9.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.5176   -9.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.2103   -6.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.9230   -5.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.4899   -5.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3688   -9.4364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2329   -8.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3574   -8.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5163   -8.3855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6352   -8.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1078  -13.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8751  -10.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n  8  9  1  0\n  8 10  1  6\n 10 11  1  0\n 11 12  1  0\n  9 33  1  0\n  9 13  2  0\n 32 14  1  6\n 14 15  2  0\n 16 17  1  0\n 16 18  1  6\n 18 19  1  0\n 17 20  2  0\n 21 22  1  0\n 21 23  1  0\n 22 24  2  0\n 25 26  1  0\n 25 27  1  6\n 27 28  1  0\n 28 29  1  0\n 28 30  1  0\n 26 31  2  0\n 32 33  1  0\n 33 34  1  0\n 34 35  1  0\n 35 36  1  0\n 36 32  1  0\n 12 37  1  0\n 19 40  1  0\n 38 19  2  0\n 39 40  1  0\n 39 44  2  0\n 40 41  2  0\n 41 42  1  0\n 42 43  2  0\n 43 44  1  0\n 23 45  1  0\n 23 46  1  0\n 23 47  1  0\n  1  2  1  0\n  1  3  1  1\n  3  4  1  0\n  4  5  1  0\n  2  7  2  0\n 49 48  1  0\n 49  1  1  0\n 14 54  1  0\n 54 16  1  0\n  6 51  1  0\n 17 55  1  0\n 21 55  1  1\n 22 56  1  0\n 56 25  1  0\n  6 52  2  0\n 26 57  1  0\n  5 50  1  0\n 50  6  1  0\n 37 58  1  0\n 53  8  1  0\n  2 53  1  0\n 39 59  1  0\n 59 38  1  0\nM  END\n> <chembl_id>\nCHEMBL266571\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C41H67N11O7/c1-24(2)21-31(39(58)59)50-37(56)33(41(3,4)5)51-35(54)30(22-25-23-47-27-14-8-7-13-26(25)27)49-36(55)32-17-12-20-52(32)38(57)29(15-9-10-18-42)48-34(53)28(45-6)16-11-19-46-40(43)44/h7-8,13-14,23-24,28-33,45,47H,9-12,15-22,42H2,1-6H3,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,58,59)(H4,43,44,46)/t28-,29-,30-,31-,32-,33+/m0/s1', 'standard_inchi_key': 'CPFQZWHHAOAIFM-YTTLQHOZSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X833].[dP].W.[Tle].[X454]}$$$$', 'molecule_chembl_id': 'CHEMBL268600'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X833].[dP].W.[Tle].[X454]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL268600', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL268600', 'molecule_chembl_id': 'CHEMBL268600', 'parent_chembl_id': 'CHEMBL268600'}, 'molecule_properties': {'alogp': '1.28', 'aromatic_rings': 2, 'cx_logd': '-5.47', 'cx_logp': '0.87', 'cx_most_apka': '6.39', 'cx_most_bpka': '13.26', 'full_molformula': 'C42H71N11O6', 'full_mwt': '826.10', 'hba': 10, 'hba_lipinski': 17, 'hbd': 9, 'hbd_lipinski': 13, 'heavy_atoms': 59, 'molecular_species': 'ZWITTERION', 'mw_freebase': '826.10', 'mw_monoisotopic': '825.5589', 'np_likeness_score': '0.34', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '278.17', 'qed_weighted': '0.03', 'ro3_pass': 'N', 'rtb': 24}, 'molecule_structures': {'canonical_smiles': 'CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCN=C(N)N)C(C)(C)C', 'molfile': '\n     RDKit          2D\n\n 59 61  0  0  1  0  0  0  0  0999 V2000\n    2.0917   -4.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3792   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5042   -4.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6500   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1167   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9375   -2.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2375   -2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8125   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9500   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5292   -3.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6625   -0.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9167   -5.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5667   -4.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2250   -3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2708   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3542    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8000   -4.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9042   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6750   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2750   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0708   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0583   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3792   -3.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1917   -4.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3250   -1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6542   -4.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5542   -1.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6917    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0417   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0583   -1.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3125   -0.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5500   -4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7750   -4.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0667    1.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.2083   -4.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0917   -7.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7167   -5.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9292   -5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5167   -4.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4958   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7375    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3792    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2917   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2292    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2750   -6.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7750   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6542   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0917   -6.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0875    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4958   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7750   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3792   -6.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3792   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7750    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4167   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8125    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1167   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9917   -5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  8  3  1  1\n  4  9  1  0\n  5 18  1  0\n  6  7  1  0\n  7 14  1  0\n  8  1  1  0\n  9  6  1  0\n 10  3  1  0\n 11  4  1  0\n 12 13  1  0\n 13  5  2  0\n 14 10  1  0\n 15 31  2  0\n 16 11  1  0\n 17  5  1  0\n 14 18  1  6\n 19 16  1  0\n 20 17  2  0\n  9 21  1  1\n 22 15  1  0\n 23 27  1  0\n 24  2  2  0\n 25  3  2  0\n 26  4  2  0\n 27  2  1  0\n 28  7  2  0\n 29 19  2  0\n 16 30  1  6\n 31 47  1  0\n 32 15  1  0\n 33  1  1  0\n 34 23  1  0\n 35 19  1  0\n 36 41  1  0\n 37 49  1  0\n 38  8  1  0\n 39 33  1  0\n 40 17  1  0\n 41 34  1  0\n 42 30  1  0\n 43 21  1  0\n 44 21  1  0\n 45 21  1  0\n 46 20  1  0\n 47 52  1  0\n 27 48  1  6\n 49 53  1  0\n 50 35  1  0\n 41 51  1  1\n 52 51  1  0\n 53 54  1  0\n 54 48  1  0\n 55 42  1  0\n 56 42  1  0\n 57 50  1  0\n 58 40  2  0\n 59 58  1  0\n 39 38  1  0\n 20 12  1  0\n 46 59  2  0\nM  END\n> <chembl_id>\nCHEMBL268600\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C42H71N11O6/c1-7-59-40(58)33(22-26(2)3)51-38(56)35(42(4,5)6)52-36(54)32(23-27-24-48-30-16-9-8-15-29(27)30)50-37(55)34-18-13-21-53(34)39(57)31(17-10-11-19-43)49-25-28(44)14-12-20-47-41(45)46/h8-9,15-16,24,26,28,31-35,48-49H,7,10-14,17-23,25,43-44H2,1-6H3,(H,50,55)(H,51,56)(H,52,54)(H4,45,46,47)/t28-,31-,32-,33-,34+,35+/m0/s1', 'standard_inchi_key': 'VIQMOELTQCVDEP-PYRHRAGMSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X12].[dP].W.[Tle].[X454]}$$$$', 'molecule_chembl_id': 'CHEMBL6562'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X12].[dP].W.[Tle].[X454]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL6562', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL6562', 'molecule_chembl_id': 'CHEMBL6562', 'parent_chembl_id': 'CHEMBL6562'}, 'molecule_properties': {'alogp': '2.35', 'aromatic_rings': 2, 'cx_logd': '-5.13', 'cx_logp': '2.11', 'cx_most_apka': '11.94', 'cx_most_bpka': '10.49', 'full_molformula': 'C42H71N9O6', 'full_mwt': '798.09', 'hba': 10, 'hba_lipinski': 15, 'hbd': 8, 'hbd_lipinski': 11, 'heavy_atoms': 57, 'molecular_species': 'BASE', 'mw_freebase': '798.09', 'mw_monoisotopic': '797.5527', 'np_likeness_score': '0.16', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '239.79', 'qed_weighted': '0.06', 'ro3_pass': 'N', 'rtb': 24}, 'molecule_structures': {'canonical_smiles': 'CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C', 'molfile': '\n     RDKit          2D\n\n 57 59  0  0  1  0  0  0  0  0999 V2000\n    2.0375   -4.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3250   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4542   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5917   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0625   -4.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8792   -1.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1792   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7542   -4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8917   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4750   -3.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6042   -0.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8625   -5.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5125   -4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1667   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3042    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7417   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8500   -3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3167    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6167   -5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2167   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1083   -3.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3250   -3.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1375   -4.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2667   -1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6042   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5042   -1.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6417    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9875   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4917   -4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8333   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0167    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.2625   -4.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1083   -0.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0417   -7.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6625   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8792   -5.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4667   -4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5458   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3292    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2417   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1792    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2167   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6042   -5.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0417   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1083   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0292    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5458   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3250   -6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8333   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3250   -5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7167    1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3667   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8333   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7542    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0625   -5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9417   -5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  8  3  1  1\n  4  9  1  0\n  5 17  1  0\n  6  7  1  0\n  7 14  1  0\n  8  1  1  0\n  9  6  1  0\n 10  3  1  0\n 11  4  1  0\n 12 13  1  0\n 13  5  2  0\n 14 10  1  0\n 15 11  1  0\n 16  5  1  0\n 14 17  1  6\n 18 15  1  0\n 19 16  2  0\n  9 20  1  1\n 21 25  1  0\n 22  2  2  0\n 23  3  2  0\n 24  4  2  0\n 25  2  1  0\n 26  7  2  0\n 27 18  2  0\n 15 28  1  6\n 29  1  1  0\n 30 21  1  0\n 31 18  1  0\n 32 38  1  0\n 33 46  1  0\n 34 45  1  0\n 35  8  1  0\n 36 29  1  0\n 37 16  1  0\n 38 30  1  0\n 39 28  1  0\n 40 20  1  0\n 41 20  1  0\n 42 20  1  0\n 43 19  1  0\n 25 44  1  6\n 45 49  1  0\n 46 50  1  0\n 47 31  1  0\n 38 48  1  1\n 49 51  1  0\n 50 54  1  0\n 51 44  1  0\n 52 39  1  0\n 53 39  1  0\n 54 48  1  0\n 55 47  1  0\n 56 37  2  0\n 57 56  1  0\n 36 35  1  0\n 19 12  1  0\n 43 57  2  0\nM  END\n> <chembl_id>\nCHEMBL6562\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C42H71N9O6/c1-7-57-41(56)34(23-27(2)3)49-39(54)36(42(4,5)6)50-37(52)33(24-28-25-46-31-17-9-8-16-30(28)31)48-38(53)35-19-14-22-51(35)40(55)32(18-11-13-21-44)47-26-29(45)15-10-12-20-43/h8-9,16-17,25,27,29,32-36,46-47H,7,10-15,18-24,26,43-45H2,1-6H3,(H,48,53)(H,49,54)(H,50,52)/t29-,32-,33-,34-,35+,36+/m0/s1', 'standard_inchi_key': 'LVROVYGTQUFAMB-KHNYIJCKSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{K.P.W.[Tle].L}$$$$', 'molecule_chembl_id': 'CHEMBL380726'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{K.P.W.[Tle].L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL380726', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL380726', 'molecule_chembl_id': 'CHEMBL380726', 'parent_chembl_id': 'CHEMBL380726'}, 'molecule_properties': {'alogp': '1.79', 'aromatic_rings': 2, 'cx_logd': '-1.37', 'cx_logp': '-0.65', 'cx_most_apka': '4.08', 'cx_most_bpka': '10.20', 'full_molformula': 'C34H53N7O6', 'full_mwt': '655.84', 'hba': 7, 'hba_lipinski': 13, 'hbd': 7, 'hbd_lipinski': 9, 'heavy_atoms': 47, 'molecular_species': 'ZWITTERION', 'mw_freebase': '655.84', 'mw_monoisotopic': '655.4057', 'np_likeness_score': '0.26', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '212.74', 'qed_weighted': '0.13', 'ro3_pass': 'N', 'rtb': 16}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 47 49  0  0  1  0  0  0  0  0999 V2000\n    2.2042   -4.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2542   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6292   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5292   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6042   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1042   -4.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5792   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9042   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7917   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1542   -4.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0542   -4.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9167   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4667   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8542   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7417   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5292   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4667   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8542   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3417   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7917   -5.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6792   -5.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6292   -3.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5292   -3.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5792   -5.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9542   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4792   -5.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7417   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5292   -5.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.9792   -4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2667   -3.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4792   -0.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9042   -5.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9542   -5.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8292   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5042   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0292   -6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5542   -6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7917   -6.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4417   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9542   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4792   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7167   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7167   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5042   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9292   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7417    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  8  3  1  6\n  4  9  1  0\n  5 18  1  0\n  6  7  1  0\n  7 14  1  0\n  8  1  1  0\n  9  6  1  0\n 10  3  1  0\n 11  4  1  0\n 12 13  1  0\n 13  5  2  0\n 14 10  1  0\n 15 11  1  0\n 16  5  1  0\n 17 15  1  0\n 14 18  1  1\n 19 16  2  0\n  9 20  1  6\n 21  2  2  0\n 22  3  2  0\n 23  4  2  0\n 24  7  2  0\n 25  2  1  0\n 26 17  2  0\n 15 27  1  1\n 28  1  1  0\n 29 17  1  0\n 30 25  1  0\n 31 41  1  0\n 32  8  1  0\n 33 28  1  0\n 34 16  1  0\n 35 27  1  0\n 36 20  1  0\n 37 20  1  0\n 38 20  1  0\n 39 19  1  0\n 25 40  1  1\n 41 42  1  0\n 42 43  1  0\n 43 40  1  0\n 44 35  1  0\n 45 35  1  0\n 46 34  2  0\n 47 46  1  0\n 32 33  1  0\n 12 19  1  0\n 47 39  2  0\nM  END\n> <chembl_id>\nCHEMBL380726\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C34H53N7O6/c1-20(2)17-26(33(46)47)39-31(44)28(34(3,4)5)40-29(42)25(18-21-19-37-24-13-7-6-11-22(21)24)38-30(43)27-14-10-16-41(27)32(45)23(36)12-8-9-15-35/h6-7,11,13,19-20,23,25-28,37H,8-10,12,14-18,35-36H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)(H,46,47)/t23-,25-,26-,27-,28+/m0/s1', 'standard_inchi_key': 'MEOLJNZRWYJYQU-FWWXEKRMSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X12].[dP].W.I.L}$$$$', 'molecule_chembl_id': 'CHEMBL427604'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X12].[dP].W.I.L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL427604', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL427604', 'molecule_chembl_id': 'CHEMBL427604', 'parent_chembl_id': 'CHEMBL427604'}, 'molecule_properties': {'alogp': '1.88', 'aromatic_rings': 2, 'cx_logd': '-4.99', 'cx_logp': '-0.97', 'cx_most_apka': '4.08', 'cx_most_bpka': '10.50', 'full_molformula': 'C40H67N9O6', 'full_mwt': '770.03', 'hba': 9, 'hba_lipinski': 15, 'hbd': 9, 'hbd_lipinski': 12, 'heavy_atoms': 55, 'molecular_species': 'ZWITTERION', 'mw_freebase': '770.03', 'mw_monoisotopic': '769.5214', 'np_likeness_score': '0.09', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '250.79', 'qed_weighted': '0.07', 'ro3_pass': 'N', 'rtb': 25}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 55 57  0  0  1  0  0  0  0  0999 V2000\n   -0.1500   -3.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9583   -3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2500   -4.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2917   -1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4792   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2750   -2.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4917   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4667   -4.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4792   -3.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5167   -0.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7250   -4.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5042   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2500   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2542   -3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3167   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4792   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5417    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8167   -3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2542   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4208   -3.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9583   -2.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8042   -4.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8417   -1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6958   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9375   -1.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9750    1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8875   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8375   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9500   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3500    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1458   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.6083   -3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2333   -7.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4208   -0.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1542   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6500   -4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8792   -5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.8750   -3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6875   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4167   -6.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6958   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2333   -6.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4208   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1625   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1750   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.8750   -2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1458   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9583   -6.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9583   -5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9167    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2542   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1458   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6042   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0417   -6.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8125   -6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  8  3  1  1\n  4 12  1  0\n  5 18  1  0\n  6  7  1  0\n  7 14  1  0\n  8  1  1  0\n  9  3  1  0\n 10  4  1  0\n 11 13  1  0\n 12  6  1  1\n 13  5  2  0\n 14  9  1  6\n 15 10  1  6\n 16  5  1  0\n 17 15  1  0\n 14 18  1  0\n 19 16  2  0\n 24 20  1  6\n 21  2  2  0\n 22  3  2  0\n 23  4  2  0\n 24  2  1  0\n 25  7  2  0\n 26 17  2  0\n 15 27  1  0\n 28  1  1  0\n 12 29  1  0\n 30 17  1  0\n 31 20  1  0\n 38 32  1  1\n 33 42  1  0\n 34 43  1  0\n  8 35  1  0\n 36 28  1  0\n 37 16  1  0\n 38 31  1  0\n 39 27  1  0\n 40 19  1  0\n 24 41  1  0\n 42 48  1  0\n 43 47  1  0\n 44 29  1  0\n 29 45  1  6\n 38 46  1  0\n 47 52  1  0\n 48 49  1  0\n 49 41  1  0\n 50 39  1  0\n 51 39  1  0\n 52 46  1  0\n 53 44  1  0\n 54 37  2  0\n 55 54  1  0\n 35 36  1  0\n 11 19  1  0\n 40 55  2  0\nM  END\n> <chembl_id>\nCHEMBL427604\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C40H67N9O6/c1-5-26(4)35(38(52)47-33(40(54)55)21-25(2)3)48-36(50)32(22-27-23-44-30-15-7-6-14-29(27)30)46-37(51)34-17-12-20-49(34)39(53)31(16-9-11-19-42)45-24-28(43)13-8-10-18-41/h6-7,14-15,23,25-26,28,31-35,44-45H,5,8-13,16-22,24,41-43H2,1-4H3,(H,46,51)(H,47,52)(H,48,50)(H,54,55)/t26-,28-,31-,32-,33-,34+,35-/m0/s1', 'standard_inchi_key': 'IXQSLTQEPOPVAT-KGAIBMCASA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X500].[dP].W.[Tle].[X454]}$$$$', 'molecule_chembl_id': 'CHEMBL265671'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X500].[dP].W.[Tle].[X454]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL265671', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL265671', 'molecule_chembl_id': 'CHEMBL265671', 'parent_chembl_id': 'CHEMBL265671'}, 'molecule_properties': {'alogp': '3.42', 'aromatic_rings': 2, 'cx_logd': '-3.58', 'cx_logp': '3.30', 'cx_most_apka': '11.94', 'cx_most_bpka': '10.49', 'full_molformula': 'C42H70N8O6', 'full_mwt': '783.07', 'hba': 9, 'hba_lipinski': 14, 'hbd': 7, 'hbd_lipinski': 9, 'heavy_atoms': 56, 'molecular_species': 'BASE', 'mw_freebase': '783.07', 'mw_monoisotopic': '782.5418', 'np_likeness_score': '0.08', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '213.77', 'qed_weighted': '0.06', 'ro3_pass': 'N', 'rtb': 24}, 'molecule_structures': {'canonical_smiles': 'CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NCCCCCCN)C(C)(C)C', 'molfile': '\n     RDKit          2D\n\n 56 58  0  0  1  0  0  0  0  0999 V2000\n    2.0042   -4.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4167   -4.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5625   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0292   -4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8500   -1.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1500   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7250   -4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8625   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4417   -3.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5750    0.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8292   -5.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4792   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1375   -3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2667    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7125   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8167   -3.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2875    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5875   -5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1875   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -3.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1042   -4.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2375   -1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4667   -1.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5667   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6042    1.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9542    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4625   -4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1458   -3.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9792    1.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1458   -0.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0042   -7.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6292   -5.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8417   -5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4292   -4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6500    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2917    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2042   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1417    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1875   -5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8625   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5667   -5.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0042   -6.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1458   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0000    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5833   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -6.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8625   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -5.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6875    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3292   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5833   -3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8625   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7250    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0292   -5.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9042   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  8  3  1  1\n  4  9  1  0\n  5 17  1  0\n  6  7  1  0\n  7 14  1  0\n  8  1  1  0\n  9  6  1  0\n 10  3  1  0\n 11  4  1  0\n 12 13  1  0\n 13  5  2  0\n 14 10  1  0\n 15 11  1  0\n 16  5  1  0\n 14 17  1  6\n 18 15  1  0\n 19 16  2  0\n  9 20  1  1\n 21  2  2  0\n 22  3  2  0\n 23  4  2  0\n 24  7  2  0\n 25  2  1  0\n 26 18  2  0\n 15 27  1  6\n 28  1  1  0\n 29 25  1  0\n 30 18  1  0\n 31 44  1  0\n 32 43  1  0\n 33  8  1  0\n 34 28  1  0\n 35 16  1  0\n 36 27  1  0\n 37 20  1  0\n 38 20  1  0\n 39 20  1  0\n 40 19  1  0\n 41 29  1  0\n 25 42  1  6\n 43 47  1  0\n 44 48  1  0\n 45 30  1  0\n 46 41  1  0\n 47 49  1  0\n 48 53  1  0\n 49 42  1  0\n 50 36  1  0\n 51 36  1  0\n 52 46  1  0\n 53 52  1  0\n 54 45  1  0\n 55 35  2  0\n 56 55  1  0\n 34 33  1  0\n 19 12  1  0\n 40 56  2  0\nM  END\n> <chembl_id>\nCHEMBL265671\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C42H70N8O6/c1-7-56-41(55)34(25-28(2)3)48-39(53)36(42(4,5)6)49-37(51)33(26-29-27-46-31-18-11-10-17-30(29)31)47-38(52)35-20-16-24-50(35)40(54)32(19-12-14-22-44)45-23-15-9-8-13-21-43/h10-11,17-18,27-28,32-36,45-46H,7-9,12-16,19-26,43-44H2,1-6H3,(H,47,52)(H,48,53)(H,49,51)/t32-,33-,34-,35+,36+/m0/s1', 'standard_inchi_key': 'GTZOSACOASNOSD-YQYWCZHNSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{K.F.Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL266306'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{K.F.Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL266306', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL266306', 'molecule_chembl_id': 'CHEMBL266306', 'parent_chembl_id': 'CHEMBL266306'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C67H111N23O15S3', 'full_mwt': '1574.97', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1574.97', 'mw_monoisotopic': '1573.7792', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O', 'molfile': '\n     RDKit          2D\n\n108109  0  0  1  0  0  0  0  0999 V2000\n   16.4417   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.7417   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.3042   -4.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   15.0125   -4.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   18.5917   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7042   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.8917   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2917   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5500   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4042   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.1542   -4.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   21.4542   -4.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.1417   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2667   -4.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   17.8792   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.1750   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9875   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7375   -4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4167   -4.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1167   -4.4917    0.0000 N   0  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0  0  0  0  0  0  0\n    1.4042   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5500   -5.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.1417   -5.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7375   -5.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8375   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6875   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8500   -5.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   25.0375   -5.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5667   -3.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0000   -3.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4500   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.0125   -6.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   25.7542   -1.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2792   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   25.0375   -0.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2917   -8.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   25.7542   -4.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   20.0250   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.7292   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8500   -2.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4167   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9875   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1708   -4.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   18.5917   -5.7292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7042   -5.7292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   22.8917   -5.7292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   17.8792   -5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.1750   -5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9875   -5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2667   -6.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7042   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4167   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8750   -0.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.8625   -0.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9875   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7042   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2750   -1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.5792   -5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.4292   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   24.3167   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2917   -6.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   25.0375   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4500   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.8625   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8750   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.7417   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.3042   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.0125   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.4417   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5583   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6750   -6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   25.0375   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2917   -5.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.1417   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1625   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.1417   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1625   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2625   -7.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9750   -6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5708   -7.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 22  1  0\n  3  5  1  0\n  4 21  1  0\n  5 15  1  0\n  6 19  1  0\n  7 16  1  0\n  8  4  1  0\n  9 14  1  0\n 10 20  1  0\n 11  1  1  0\n 12  2  1  0\n 13 25  1  0\n 14 17  1  0\n 15 11  1  0\n 16 12  1  0\n 17  6  1  0\n 18 23  1  0\n 19 26  1  0\n 20 29  1  0\n 21  1  1  0\n 22  3  1  0\n 23 30  1  0\n 24  7  1  0\n 25 38  1  0\n 26 28  1  0\n 26 27  1  1\n 28 37  1  0\n 29  9  1  0\n 30 10  1  0\n 31 61  2  0\n 32 60  2  0\n 33 40  1  0\n 34 39  1  0\n 35 27  1  0\n 36 34  1  0\n 37 62  1  0\n 38  8  1  0\n 39 13  1  0\n 40 24  1  0\n 41 31  1  0\n 42 32  1  0\n 43  2  2  0\n 44  1  2  0\n 45  5  2  0\n 46  6  2  0\n 47  7  2  0\n 48  8  2  0\n 49 10  2  0\n 50  9  2  0\n 51 13  2  0\n 52 18  2  0\n 29 53  1  1\n 30 54  1  6\n 55 28  2  0\n 56 33  2  0\n 57 35  2  0\n 58 36  2  0\n 59 18  1  0\n 60 89  1  0\n 61 90  1  0\n 62 36  1  0\n 63 31  1  0\n 64 32  1  0\n 65 33  1  0\n 22 66  1  1\n 21 67  1  1\n 68 35  1  0\n 69 53  1  0\n 70 84  2  0\n 71 59  1  0\n 72 75  1  0\n 73 77  1  0\n 74 76  1  0\n 15 75  1  6\n 16 76  1  6\n 17 77  1  6\n 78 54  1  0\n 79 69  1  0\n 80 69  2  0\n 81 93  1  0\n 82 92  1  0\n 83 79  2  0\n 84 80  1  0\n 85 70  1  0\n 38 86  1  6\n 39 87  1  1\n 40 88  1  1\n 89101  1  0\n 90100  1  0\n 59 91  1  1\n 92104  1  0\n 93103  1  0\n 94 66  1  0\n 95 66  1  0\n 96 67  1  0\n 97 67  1  0\n 98 78  2  0\n 99 78  1  0\n100 88  1  0\n101 86  1  0\n102 87  1  0\n103105  1  0\n104102  1  0\n105 91  1  0\n106 99  2  0\n107 98  1  0\n108106  1  0\n 70 83  1  0\n108107  2  0\nM  END\n> <chembl_id>\nCHEMBL266306\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C67H111N23O15S3/c1-35(2)52(64(104)88-49(34-108)63(103)90-53(36(3)4)65(105)87-48(33-107)61(101)81-41(54(72)94)18-12-26-77-66(73)74)89-58(98)43(19-13-27-78-67(75)76)82-57(97)42(17-9-11-25-69)80-51(93)31-79-56(96)46(30-50(71)92)85-62(102)47(32-106)86-60(100)45(29-38-20-22-39(91)23-21-38)84-59(99)44(28-37-14-6-5-7-15-37)83-55(95)40(70)16-8-10-24-68/h5-7,14-15,20-23,35-36,40-49,52-53,91,106-108H,8-13,16-19,24-34,68-70H2,1-4H3,(H2,71,92)(H2,72,94)(H,79,96)(H,80,93)(H,81,101)(H,82,97)(H,83,95)(H,84,99)(H,85,102)(H,86,100)(H,87,105)(H,88,104)(H,89,98)(H,90,103)(H4,73,74,77)(H4,75,76,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-/m0/s1', 'standard_inchi_key': 'OFEYYJRLFHSIBC-FREYHWRISA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{G.R.G.D.S.P}$$$$', 'molecule_chembl_id': 'CHEMBL6602'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{G.R.G.D.S.P}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL6602', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL6602', 'molecule_chembl_id': 'CHEMBL6602', 'parent_chembl_id': 'CHEMBL6602'}, 'molecule_properties': {'alogp': '-5.89', 'aromatic_rings': 0, 'cx_logd': '-10.82', 'cx_logp': '-10.69', 'cx_most_apka': '3.45', 'cx_most_bpka': '10.85', 'full_molformula': 'C22H37N9O10', 'full_mwt': '587.59', 'hba': 10, 'hba_lipinski': 19, 'hbd': 10, 'hbd_lipinski': 13, 'heavy_atoms': 41, 'molecular_species': 'ZWITTERION', 'mw_freebase': '587.59', 'mw_monoisotopic': '587.2663', 'np_likeness_score': '0.28', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '321.96', 'qed_weighted': '0.04', 'ro3_pass': 'N', 'rtb': 17}, 'molecule_structures': {'canonical_smiles': 'NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O', 'molfile': '\n     RDKit          2D\n\n 41 41  0  0  1  0  0  0  0  0999 V2000\n   11.0500   -0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1417   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2500   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4500   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3375   -1.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1667    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5375   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5292   -2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0417   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8042   -3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4042    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6417   -0.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2417   -0.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8125   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7375   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9292   -1.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6708   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1292   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8167   -2.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1292   -2.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4625    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0625    0.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7292    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6417   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7250   -2.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6833   -2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8917   -4.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8417   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6917   -4.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9917   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6375    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8542   -2.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2625    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4625   -1.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.1917    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5625   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4667    1.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7000   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1250   -2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0000   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0167   -2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  2  1  0\n  4  5  1  0\n  3  5  1  1\n  6  1  1  0\n  7  4  1  0\n  7  8  1  6\n  9 16  1  0\n 10 27  2  0\n  6 11  1  6\n 12  7  1  0\n 18 13  1  6\n 14  8  1  0\n 15 12  1  0\n 16 28  1  0\n 17 13  1  0\n 18  9  1  0\n 19 10  1  0\n 20  2  2  0\n 21  4  2  0\n 22  9  2  0\n 23 11  2  0\n 24 14  2  0\n 25 15  2  0\n 26 17  2  0\n 27 40  1  0\n 28 15  1  0\n 29 10  1  0\n 30  1  1  0\n 31 11  1  0\n 32 14  1  0\n  3 33  1  0\n 34 36  1  0\n  6 35  1  0\n 36 17  1  0\n 37 33  1  0\n 38 30  1  0\n 18 39  1  0\n 40 41  1  0\n 41 39  1  0\n 38 35  1  0\nM  END\n> <chembl_id>\nCHEMBL6602\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C22H37N9O10/c23-8-15(33)28-11(3-1-5-26-22(24)25)18(37)27-9-16(34)29-12(7-17(35)36)19(38)30-13(10-32)20(39)31-6-2-4-14(31)21(40)41/h11-14,32H,1-10,23H2,(H,27,37)(H,28,33)(H,29,34)(H,30,38)(H,35,36)(H,40,41)(H4,24,25,26)/t11-,12-,13-,14-/m0/s1', 'standard_inchi_key': 'NTEDOEBWPRVVSG-XUXIUFHCSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X12].[dP].Y.[Tle].L}$$$$', 'molecule_chembl_id': 'CHEMBL6508'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X12].[dP].Y.[Tle].L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL6508', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL6508', 'molecule_chembl_id': 'CHEMBL6508', 'parent_chembl_id': 'CHEMBL6508'}, 'molecule_properties': {'alogp': '1.10', 'aromatic_rings': 1, 'cx_logd': '-5.46', 'cx_logp': '-2.05', 'cx_most_apka': '4.11', 'cx_most_bpka': '10.54', 'full_molformula': 'C38H66N8O7', 'full_mwt': '746.99', 'hba': 10, 'hba_lipinski': 15, 'hbd': 9, 'hbd_lipinski': 12, 'heavy_atoms': 53, 'molecular_species': 'ZWITTERION', 'mw_freebase': '746.99', 'mw_monoisotopic': '746.5054', 'np_likeness_score': '0.38', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '255.23', 'qed_weighted': '0.07', 'ro3_pass': 'N', 'rtb': 23}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 53 54  0  0  1  0  0  0  0  0999 V2000\n    0.9375   -1.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2250   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3667   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5042    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4625   -0.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6542   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5542   -2.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7042    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6042   -1.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7542    1.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4125   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5542    1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8000    2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1417    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2083   -1.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2250   -0.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9292   -2.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0667    0.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4958   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0917    0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9750   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2375    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1167    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2292   -2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3917   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6042    2.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.9333   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2292   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.3625   -1.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2167   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9792   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2083    1.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9417   -5.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6375   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4042   -4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2375   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6500   -4.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4125   -3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6458   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9292    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3375    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3792    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4375    1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4958   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2083    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9417   -4.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6458   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2250   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.9333    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2250   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4917    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1667    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.9333   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  7  3  1  1\n  4  8  1  0\n  5  6  1  0\n  6 11  1  0\n  7  1  1  0\n  8  5  1  1\n  9  3  1  0\n 10  4  1  0\n 11  9  1  6\n 12 10  1  6\n 13 12  1  0\n  8 14  1  0\n 19 15  1  6\n 16  2  2  0\n 17  3  2  0\n 18  4  2  0\n 19  2  1  0\n 20  6  2  0\n 11 21  1  0\n 22 13  2  0\n 12 23  1  0\n 24  1  1  0\n 25 21  1  0\n 26 13  1  0\n 27 15  1  0\n 28 35  2  0\n 39 29  1  1\n 30 25  1  0\n 31 25  2  0\n 32 45  1  0\n 33 46  1  0\n 34 30  2  0\n 35 31  1  0\n  7 36  1  0\n 37 28  1  0\n 38 24  1  0\n 39 27  1  0\n 40 23  1  0\n 41 14  1  0\n 42 14  1  0\n 43 14  1  0\n 19 44  1  0\n 45 49  1  0\n 46 48  1  0\n 39 47  1  0\n 48 50  1  0\n 49 53  1  0\n 50 44  1  0\n 51 40  1  0\n 52 40  1  0\n 53 47  1  0\n 36 38  1  0\n 34 28  1  0\nM  END\n> <chembl_id>\nCHEMBL6508\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C38H66N8O7/c1-24(2)21-30(37(52)53)44-35(50)32(38(3,4)5)45-33(48)29(22-25-14-16-27(47)17-15-25)43-34(49)31-13-10-20-46(31)36(51)28(12-7-9-19-40)42-23-26(41)11-6-8-18-39/h14-17,24,26,28-32,42,47H,6-13,18-23,39-41H2,1-5H3,(H,43,49)(H,44,50)(H,45,48)(H,52,53)/t26-,28-,29-,30-,31+,32+/m0/s1', 'standard_inchi_key': 'GPDCLTFREWTNBN-ZCLHSLMCSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X12].[dP].W.[Tle].L}$$$$', 'molecule_chembl_id': 'CHEMBL269601'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X12].[dP].W.[Tle].L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL269601', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL269601', 'molecule_chembl_id': 'CHEMBL269601', 'parent_chembl_id': 'CHEMBL269601'}, 'molecule_properties': {'alogp': '1.88', 'aromatic_rings': 2, 'cx_logd': '-5.06', 'cx_logp': '-1.04', 'cx_most_apka': '4.08', 'cx_most_bpka': '10.50', 'full_molformula': 'C40H67N9O6', 'full_mwt': '770.03', 'hba': 9, 'hba_lipinski': 15, 'hbd': 9, 'hbd_lipinski': 12, 'heavy_atoms': 55, 'molecular_species': 'ZWITTERION', 'mw_freebase': '770.03', 'mw_monoisotopic': '769.5214', 'np_likeness_score': '0.27', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '250.79', 'qed_weighted': '0.07', 'ro3_pass': 'N', 'rtb': 23}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 55 57  0  0  1  0  0  0  0  0999 V2000\n    1.4417   -1.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6292   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8417   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8792    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0750   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8667    0.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0792   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0542   -2.0542    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O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3917   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4292    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1083   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5292    0.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5667    3.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4792    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7542   -1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9417    2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5583   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0208   -1.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3542   -5.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8333    2.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7417   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9417   -2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4667   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.2833   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2792    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7542    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7750    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9542    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0042   -3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1083   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8333    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3542   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.2833   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5583    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6292   -3.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6292   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5125    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8500    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5583   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6375   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4042   -4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  8  3  1  1\n  4  9  1  0\n  5 18  1  0\n  6  7  1  0\n  7 14  1  0\n  8  1  1  0\n  9  6  1  1\n 10  3  1  0\n 11  4  1  0\n 12 13  1  0\n 13  5  2  0\n 14 10  1  6\n 15 11  1  6\n 16  5  1  0\n 17 15  1  0\n 14 18  1  0\n 19 16  2  0\n  9 20  1  0\n 25 21  1  6\n 22  2  2  0\n 23  3  2  0\n 24  4  2  0\n 25  2  1  0\n 26  7  2  0\n 27 17  2  0\n 15 28  1  0\n 29  1  1  0\n 30 17  1  0\n 31 21  1  0\n 38 32  1  1\n 33 46  1  0\n 34 45  1  0\n  8 35  1  0\n 36 29  1  0\n 37 16  1  0\n 38 31  1  0\n 39 28  1  0\n 40 20  1  0\n 41 20  1  0\n 42 20  1  0\n 43 19  1  0\n 25 44  1  0\n 45 48  1  0\n 46 49  1  0\n 38 47  1  0\n 48 53  1  0\n 49 50  1  0\n 50 44  1  0\n 51 39  1  0\n 52 39  1  0\n 53 47  1  0\n 54 37  2  0\n 55 54  1  0\n 35 36  1  0\n 12 19  1  0\n 43 55  2  0\nM  END\n> <chembl_id>\nCHEMBL269601\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C40H67N9O6/c1-25(2)21-32(39(54)55)47-37(52)34(40(3,4)5)48-35(50)31(22-26-23-44-29-15-7-6-14-28(26)29)46-36(51)33-17-12-20-49(33)38(53)30(16-9-11-19-42)45-24-27(43)13-8-10-18-41/h6-7,14-15,23,25,27,30-34,44-45H,8-13,16-22,24,41-43H2,1-5H3,(H,46,51)(H,47,52)(H,48,50)(H,54,55)/t27-,30-,31-,32-,33+,34+/m0/s1', 'standard_inchi_key': 'CANBGLXQLKQPHM-RYNZSIQFSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X833].[dP].W.[Tle].L}$$$$', 'molecule_chembl_id': 'CHEMBL267459'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X833].[dP].W.[Tle].L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL267459', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL267459', 'molecule_chembl_id': 'CHEMBL267459', 'parent_chembl_id': 'CHEMBL267459'}, 'molecule_properties': {'alogp': '0.80', 'aromatic_rings': 2, 'cx_logd': '-5.21', 'cx_logp': '-1.05', 'cx_most_apka': '4.08', 'cx_most_bpka': '11.51', 'full_molformula': 'C40H67N11O6', 'full_mwt': '798.05', 'hba': 9, 'hba_lipinski': 17, 'hbd': 10, 'hbd_lipinski': 14, 'heavy_atoms': 57, 'molecular_species': 'ZWITTERION', 'mw_freebase': '798.05', 'mw_monoisotopic': '797.5276', 'np_likeness_score': '0.46', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '289.17', 'qed_weighted': '0.04', 'ro3_pass': 'N', 'rtb': 23}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCN=C(N)N)C(C)(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 57 59  0  0  1  0  0  0  0  0999 V2000\n    8.1750   -5.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4625   -4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5917   -5.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7292   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2000   -5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0167   -2.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3167   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8917   -5.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0292   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6125   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7417   -0.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0000   -6.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6417   -5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3042   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8125   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4417   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.8792   -5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4542    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.9875   -4.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7542   -6.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3542   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0167   -1.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0292   -4.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4625   -4.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4042   -2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7417   -5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6417   -2.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7792    0.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.1250   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0292   -2.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3917   -1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6292   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.1542    0.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3042   -5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8792   -5.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1792   -8.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8000   -6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0167   -6.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6042   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5917   -4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.8167   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4667   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3792   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3167   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.3542   -6.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3042   -2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7417   -6.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1792   -7.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5917   -4.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3042   -3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4625   -7.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4625   -6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.5042   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.8542    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.2000   -6.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0792   -6.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  8  3  1  1\n  4  9  1  0\n  5 19  1  0\n  6  7  1  0\n  7 14  1  0\n  8  1  1  0\n  9  6  1  1\n 10  3  1  0\n 11  4  1  0\n 12 13  1  0\n 13  5  2  0\n 14 10  1  6\n 15 31  2  0\n 16 11  1  6\n 17  5  1  0\n 18 16  1  0\n 14 19  1  0\n 20 17  2  0\n  9 21  1  0\n 22 15  1  0\n 27 23  1  6\n 24  2  2  0\n 25  3  2  0\n 26  4  2  0\n 27  2  1  0\n 28  7  2  0\n 29 18  2  0\n 16 30  1  0\n 31 47  1  0\n 32 15  1  0\n 33  1  1  0\n 34 18  1  0\n 35 23  1  0\n 41 36  1  1\n 37 49  1  0\n  8 38  1  0\n 39 33  1  0\n 40 17  1  0\n 41 35  1  0\n 42 30  1  0\n 43 21  1  0\n 44 21  1  0\n 45 21  1  0\n 46 20  1  0\n 47 51  1  0\n 27 48  1  0\n 49 52  1  0\n 41 50  1  0\n 51 50  1  0\n 52 53  1  0\n 53 48  1  0\n 54 42  1  0\n 55 42  1  0\n 56 40  2  0\n 57 56  1  0\n 39 38  1  0\n 20 12  1  0\n 46 57  2  0\nM  END\n> <chembl_id>\nCHEMBL267459\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C40H67N11O6/c1-24(2)20-31(38(56)57)49-36(54)33(40(3,4)5)50-34(52)30(21-25-22-46-28-14-7-6-13-27(25)28)48-35(53)32-16-11-19-51(32)37(55)29(15-8-9-17-41)47-23-26(42)12-10-18-45-39(43)44/h6-7,13-14,22,24,26,29-33,46-47H,8-12,15-21,23,41-42H2,1-5H3,(H,48,53)(H,49,54)(H,50,52)(H,56,57)(H4,43,44,45)/t26-,29-,30-,31-,32+,33+/m0/s1', 'standard_inchi_key': 'BDDQPVXNVCKAQG-UAKSOMLXSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{G.L.A.G.R.L.Q.R.L.L.Q.A.S.G.N.H.A.A.G.I.L.T.M}$$$$', 'molecule_chembl_id': 'CHEMBL428140'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{G.L.A.G.R.L.Q.R.L.L.Q.A.S.G.N.H.A.A.G.I.L.T.M}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL428140', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL428140', 'molecule_chembl_id': 'CHEMBL428140', 'parent_chembl_id': 'CHEMBL428140'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C100H174N34O29S', 'full_mwt': '2348.77', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': 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2  0\n110 74  2  0\n 55111  1  6\n 54112  1  6\n113147  1  0\n114146  1  0\n115 60  1  0\n116 61  1  0\n117 59  1  0\n118 46  1  0\n119 47  1  0\n120 57  1  0\n121112  1  0\n122111  1  0\n123 37  1  0\n124 74  1  0\n125 75  1  0\n126 51  1  0\n127 67  1  0\n128139  1  0\n 22129  1  6\n130132  1  0\n131103  1  0\n132 70  1  0\n133129  1  0\n134101  1  0\n135102  1  0\n136100  1  0\n137 98  1  0\n138 99  1  0\n139127  1  0\n 68140  1  1\n 73141  1  6\n 66142  1  1\n 65143  1  6\n 71144  1  6\n 72145  1  1\n146153  1  0\n147152  1  0\n148123  1  0\n103149  1  1\n150128  1  0\n123151  1  6\n152141  1  0\n153140  1  0\n154138  1  0\n155138  1  0\n156134  1  0\n157137  1  0\n158137  1  0\n159135  1  0\n160135  1  0\n161136  1  0\n162136  1  0\n163134  1  0\n164148  1  0\n 69 42  1  0\nM  END\n> <chembl_id>\nCHEMBL428140\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C100H174N34O29S/c1-19-51(12)78(96(160)131-67(36-50(10)11)95(159)134-79(56(17)136)97(161)126-62(98(162)163)28-31-164-18)133-77(143)43-113-80(144)52(13)116-82(146)54(15)119-90(154)68(37-57-40-109-45-115-57)130-94(158)69(38-73(104)139)122-76(142)42-114-84(148)70(44-135)132-83(147)55(16)118-85(149)60(24-26-71(102)137)124-92(156)65(34-48(6)7)129-93(157)66(35-49(8)9)128-87(151)59(23-21-30-111-100(107)108)123-88(152)61(25-27-72(103)138)125-91(155)64(33-47(4)5)127-86(150)58(22-20-29-110-99(105)106)120-75(141)41-112-81(145)53(14)117-89(153)63(32-46(2)3)121-74(140)39-101/h40,45-56,58-70,78-79,135-136H,19-39,41-44,101H2,1-18H3,(H2,102,137)(H2,103,138)(H2,104,139)(H,109,115)(H,112,145)(H,113,144)(H,114,148)(H,116,146)(H,117,153)(H,118,149)(H,119,154)(H,120,141)(H,121,140)(H,122,142)(H,123,152)(H,124,156)(H,125,155)(H,126,161)(H,127,150)(H,128,151)(H,129,157)(H,130,158)(H,131,160)(H,132,147)(H,133,143)(H,134,159)(H,162,163)(H4,105,106,110)(H4,107,108,111)/t51-,52-,53-,54-,55-,56+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,78-,79-/m0/s1', 'standard_inchi_key': 'WYAFMPZRSBYLJU-YSCZUZPKSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{G.L.Q.G.R.L.Q.R.A.L.Q.A.S.G.N.H.A.A.G.I.L.T.M}$$$$', 'molecule_chembl_id': 'CHEMBL409291'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{G.L.Q.G.R.L.Q.R.A.L.Q.A.S.G.N.H.A.A.G.I.L.T.M}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL409291', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL409291', 'molecule_chembl_id': 'CHEMBL409291', 'parent_chembl_id': 'CHEMBL409291'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C99H171N35O30S', 'full_mwt': '2363.74', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '2363.74', 'mw_monoisotopic': '2362.2652', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O', 'molfile': '\n     RDKit          2D\n\n165165  0  0  1  0  0  0  0  0999 V2000\n    0.7333  -14.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7583  -14.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3417  -12.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  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33  6  1  0\n 34 62  1  0\n 35  7  1  0\n 33 36  1  6\n 37  4  1  0\n 38  5  1  0\n 39  9  1  0\n 40  8  1  0\n 41 63  1  0\n 42 79  1  0\n 43 64  1  0\n 44 10  1  0\n 45115  2  0\n 46116  2  0\n 37 47  1  1\n 48 33  1  0\n 49 44  1  0\n 50 68  1  0\n 51 55  1  0\n 52 73  1  0\n 53 12  1  0\n 54 13  1  0\n 35 55  1  6\n 56 36  1  0\n 57 51  1  0\n 58 41  1  0\n 59 47  1  0\n 60 48  1  0\n 61 52  1  0\n 62119  1  0\n 63118  1  0\n 64117  1  0\n 65 15  1  0\n 66 11  1  0\n 67 14  1  0\n 68 21  1  1\n 69 16  1  0\n 70 57  2  0\n 71 49  1  0\n 72 43  1  0\n 73 17  1  0\n 74124  1  0\n 75125  1  0\n 76123  1  0\n 77 46  1  0\n 78 45  1  0\n 79 51  2  0\n 80  2  2  0\n 81  4  2  0\n 82  5  2  0\n 83  8  2  0\n 84  6  2  0\n 85  7  2  0\n 86 10  2  0\n 87  9  2  0\n 88 11  2  0\n 89 15  2  0\n 90 16  2  0\n 91 12  2  0\n 92 14  2  0\n 93 13  2  0\n 94 17  2  0\n 95 34  2  0\n 96 41  2  0\n 97 43  2  0\n 98 50  2  0\n 39 99  1  1\n100 38  1  0\n 40101  1  1\n 44102  1  1\n103  1  1  0\n104 56  2  0\n105 60  2  0\n106 61  2  0\n107 59  2  0\n108 71  2  0\n109 75  2  0\n110 74  2  0\n111 76  2  0\n 54112  1  6\n 53113  1  6\n 58114  1  6\n115149  1  0\n116150  1  0\n117 59  1  0\n118 61  1  0\n119 60  1  0\n120 46  1  0\n121 45  1  0\n122 56  1  0\n123114  1  0\n124112  1  0\n125113  1  0\n126 37  1  0\n127 75  1  0\n128 74  1  0\n129 76  1  0\n130 50  1  0\n131 68  1  0\n132142  1  0\n 22133  1  6\n134136  1  0\n135103  1  0\n136 71  1  0\n137133  1  0\n138100  1  0\n139101  1  0\n140102  1  0\n141 99  1  0\n142131  1  0\n 69143  1  1\n 73144  1  6\n 65145  1  6\n 67146  1  6\n 66147  1  1\n 72148  1  1\n149156  1  0\n150155  1  0\n151126  1  0\n103152  1  1\n153132  1  0\n126154  1  6\n155144  1  0\n156143  1  0\n157139  1  0\n158141  1  0\n159141  1  0\n160140  1  0\n161138  1  0\n162138  1  0\n163140  1  0\n164139  1  0\n165151  1  0\n 70 42  1  0\nM  END\n> <chembl_id>\nCHEMBL409291\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C99H171N35O30S/c1-17-49(10)77(95(161)131-65(35-48(8)9)94(160)134-78(54(15)136)96(162)127-61(97(163)164)28-31-165-16)133-76(144)42-112-79(145)50(11)116-80(146)51(12)119-89(155)66(36-55-39-109-44-115-55)130-93(159)67(37-72(104)140)122-75(143)41-114-84(150)68(43-135)132-82(148)53(14)118-86(152)59(23-26-70(102)138)125-91(157)63(33-46(4)5)128-81(147)52(13)117-85(151)57(21-19-30-111-99(107)108)123-88(154)60(24-27-71(103)139)126-92(158)64(34-47(6)7)129-87(153)56(20-18-29-110-98(105)106)120-74(142)40-113-83(149)58(22-25-69(101)137)124-90(156)62(32-45(2)3)121-73(141)38-100/h39,44-54,56-68,77-78,135-136H,17-38,40-43,100H2,1-16H3,(H2,101,137)(H2,102,138)(H2,103,139)(H2,104,140)(H,109,115)(H,112,145)(H,113,149)(H,114,150)(H,116,146)(H,117,151)(H,118,152)(H,119,155)(H,120,142)(H,121,141)(H,122,143)(H,123,154)(H,124,156)(H,125,157)(H,126,158)(H,127,162)(H,128,147)(H,129,153)(H,130,159)(H,131,161)(H,132,148)(H,133,144)(H,134,160)(H,163,164)(H4,105,106,110)(H4,107,108,111)/t49-,50-,51-,52-,53-,54+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,77-,78-/m0/s1', 'standard_inchi_key': 'GICIEWSZBYZVJP-DBUFIZNQSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{G.L.Q.G.R.L.Q.R.L.L.Q.A.S.G.N.H.A.A.G.A.L.T.M}$$$$', 'molecule_chembl_id': 'CHEMBL406591'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{G.L.Q.G.R.L.Q.R.L.L.Q.A.S.G.N.H.A.A.G.A.L.T.M}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL406591', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL406591', 'molecule_chembl_id': 'CHEMBL406591', 'parent_chembl_id': 'CHEMBL406591'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C99H171N35O30S', 'full_mwt': '2363.74', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': 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0\n 34 62  1  0\n 35  6  1  0\n 33 36  1  6\n 37  4  1  0\n 38  7  1  0\n 39  9  1  0\n 40  8  1  0\n 41 63  1  0\n 42 79  1  0\n 43 64  1  0\n 44 10  1  0\n 45117  2  0\n 46116  2  0\n 47 33  1  0\n 48 44  1  0\n 49 67  1  0\n 50 55  1  0\n 51 71  1  0\n 52 73  1  0\n 53 13  1  0\n 54 12  1  0\n 35 55  1  6\n 56 36  1  0\n 57 50  1  0\n 58 41  1  0\n 59 47  1  0\n 60 52  1  0\n 61 51  1  0\n 62119  1  0\n 63120  1  0\n 64118  1  0\n 65 11  1  0\n 66 16  1  0\n 67 20  1  0\n 68 14  1  0\n 69 57  2  0\n 70 48  1  0\n 71 15  1  0\n 72 43  1  0\n 73 17  1  0\n 74126  1  0\n 75124  1  0\n 76125  1  0\n 77 45  1  0\n 78 46  1  0\n 79 50  2  0\n 80  2  2  0\n 81  4  2  0\n 82  7  2  0\n 83 10  2  0\n 84  9  2  0\n 85  5  2  0\n 86  6  2  0\n 87  8  2  0\n 88 14  2  0\n 89 13  2  0\n 90 15  2  0\n 91 16  2  0\n 92 17  2  0\n 93 11  2  0\n 94 12  2  0\n 95 34  2  0\n 96 41  2  0\n 97 43  2  0\n 98 49  2  0\n 40 99  1  1\n 38100  1  6\n 39101  1  1\n 37102  1  6\n 44103  1  1\n104  1  1  0\n105 56  2  0\n106 59  2  0\n107 61  2  0\n108 60  2  0\n109 70  2  0\n110 76  2  0\n111 75  2  0\n112 74  2  0\n 53113  1  6\n 54114  1  6\n 58115  1  6\n116150  1  0\n117151  1  0\n118 61  1  0\n119 59  1  0\n120 60  1  0\n121 45  1  0\n122 46  1  0\n123 56  1  0\n124113  1  0\n125115  1  0\n126114  1  0\n127 76  1  0\n128 75  1  0\n129 74  1  0\n130 49  1  0\n 67131  1  1\n132143  1  0\n 21133  1  6\n134136  1  0\n135104  1  0\n136 70  1  0\n137133  1  0\n138 99  1  0\n139101  1  0\n140102  1  0\n141100  1  0\n142103  1  0\n143131  1  0\n 68144  1  1\n 73145  1  6\n 65146  1  1\n 66147  1  6\n 71148  1  1\n 72149  1  1\n150154  1  0\n151155  1  0\n104152  1  6\n153132  1  0\n154145  1  0\n155144  1  0\n156139  1  0\n157140  1  0\n158140  1  0\n159141  1  0\n160141  1  0\n161138  1  0\n162138  1  0\n163142  1  0\n164142  1  0\n165139  1  0\n 69 42  1  0\nM  END\n> <chembl_id>\nCHEMBL406591\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C99H171N35O30S/c1-45(2)31-62(121-74(141)38-100)90(156)124-58(21-24-70(101)137)83(149)113-41-76(143)120-56(19-17-28-110-98(105)106)86(152)129-63(32-46(3)4)91(157)126-60(23-26-72(103)139)88(154)123-57(20-18-29-111-99(107)108)87(153)130-65(34-48(7)8)93(159)131-64(33-47(5)6)92(158)125-59(22-25-71(102)138)85(151)118-53(14)82(148)133-69(43-135)84(150)114-42-77(144)122-68(37-73(104)140)94(160)132-67(36-55-39-109-44-115-55)89(155)119-52(13)80(146)117-50(11)79(145)112-40-75(142)116-51(12)81(147)128-66(35-49(9)10)95(161)134-78(54(15)136)96(162)127-61(97(163)164)27-30-165-16/h39,44-54,56-69,78,135-136H,17-38,40-43,100H2,1-16H3,(H2,101,137)(H2,102,138)(H2,103,139)(H2,104,140)(H,109,115)(H,112,145)(H,113,149)(H,114,150)(H,116,142)(H,117,146)(H,118,151)(H,119,155)(H,120,143)(H,121,141)(H,122,144)(H,123,154)(H,124,156)(H,125,158)(H,126,157)(H,127,162)(H,128,147)(H,129,152)(H,130,153)(H,131,159)(H,132,160)(H,133,148)(H,134,161)(H,163,164)(H4,105,106,110)(H4,107,108,111)/t50-,51-,52-,53-,54+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,78-/m0/s1', 'standard_inchi_key': 'LOCWSXAFJXJLDF-NMYXIAQXSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X307].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL265408'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X307].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL265408', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL265408', 'molecule_chembl_id': 'CHEMBL265408', 'parent_chembl_id': 'CHEMBL265408'}, 'molecule_properties': {'alogp': '2.55', 'aromatic_rings': 1, 'cx_logd': '-0.22', 'cx_logp': '2.94', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C25H40N4O5S', 'full_mwt': '508.69', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 35, 'molecular_species': 'ACID', 'mw_freebase': '508.69', 'mw_monoisotopic': '508.2719', 'np_likeness_score': '-0.55', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 1, 'psa': '136.63', 'qed_weighted': '0.22', 'ro3_pass': 'N', 'rtb': 16}, 'molecule_structures': {'canonical_smiles': 'CCCCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 35 35  0  0  1  0  0  0  0  0999 V2000\n    7.6750   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7125   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0750   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7125   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0375   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5167   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2292   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0000   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4750   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9625   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0\n  3  6  1  0\n  4  1  1  0\n  5  9  1  0\n  6  1  1  0\n  7  4  1  0\n  8  7  1  0\n  9 10  1  0\n 10  2  1  0\n 11  1  2  0\n 12  2  2  0\n  7 13  1  1\n 14  5  2  0\n 15  8  2  0\n  6 16  1  6\n 17  5  1  0\n 18  8  1  0\n 10 19  1  1\n 20 13  1  0\n 21 23  1  0\n 22 16  1  0\n 23 19  1  0\n 24 17  1  0\n 25 21  1  0\n 26 20  1  0\n 27 20  2  0\n 28 24  1  0\n 29 28  1  0\n 30 22  1  0\n 31 22  1  0\n 32 29  1  0\n 33 26  2  0\n 34 27  1  0\n 35 34  2  0\n 35 33  1  0\nM  END\n> <chembl_id>\nCHEMBL265408\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C25H40N4O5S/c1-5-6-13-26-25(34)29-19(12-14-35-4)22(30)27-20(15-17(2)3)23(31)28-21(24(32)33)16-18-10-8-7-9-11-18/h7-11,17,19-21H,5-6,12-16H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)(H2,26,29,34)/t19-,20-,21-/m0/s1', 'standard_inchi_key': 'LWUBIGVGNBJAAJ-ACRUOGEOSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X1043].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL7214'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X1043].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL7214', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL7214', 'molecule_chembl_id': 'CHEMBL7214', 'parent_chembl_id': 'CHEMBL7214'}, 'molecule_properties': {'alogp': '1.77', 'aromatic_rings': 1, 'cx_logd': '-1.19', 'cx_logp': '1.98', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C23H36N4O5S', 'full_mwt': '480.63', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 33, 'molecular_species': 'ACID', 'mw_freebase': '480.63', 'mw_monoisotopic': '480.2406', 'np_likeness_score': '-0.58', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '136.63', 'qed_weighted': '0.28', 'ro3_pass': 'N', 'rtb': 14}, 'molecule_structures': {'canonical_smiles': 'CCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 33 33  0  0  1  0  0  0  0  0999 V2000\n    7.1542   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0417   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6417   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2000   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5625   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2000   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0417   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6417   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5250   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0042   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4792   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2292   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0\n  3  6  1  0\n  4  1  1  0\n  5  9  1  0\n  6  1  1  0\n  7  4  1  0\n  8  7  1  0\n  9 10  1  0\n 10  2  1  0\n 11  1  2  0\n 12  2  2  0\n  7 13  1  1\n 14  5  2  0\n 15  8  2  0\n  6 16  1  6\n 17  5  1  0\n 18  8  1  0\n 10 19  1  1\n 20 13  1  0\n 21 23  1  0\n 22 16  1  0\n 23 19  1  0\n 24 17  1  0\n 25 21  1  0\n 26 20  1  0\n 27 20  2  0\n 28 22  1  0\n 29 22  1  0\n 30 24  1  0\n 31 26  2  0\n 32 27  1  0\n 33 32  2  0\n 33 31  1  0\nM  END\n> <chembl_id>\nCHEMBL7214\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C23H36N4O5S/c1-5-24-23(32)27-17(11-12-33-4)20(28)25-18(13-15(2)3)21(29)26-19(22(30)31)14-16-9-7-6-8-10-16/h6-10,15,17-19H,5,11-14H2,1-4H3,(H,25,28)(H,26,29)(H,30,31)(H2,24,27,32)/t17-,18-,19-/m0/s1', 'standard_inchi_key': 'DTHBTQUMXXSSDN-FHWLQOOXSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[dGlp].E.[dP].[am]}$$$$', 'molecule_chembl_id': 'CHEMBL7003'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[dGlp].E.[dP].[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL7003', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL7003', 'molecule_chembl_id': 'CHEMBL7003', 'parent_chembl_id': 'CHEMBL7003'}, 'molecule_properties': {'alogp': '-1.91', 'aromatic_rings': 0, 'cx_logd': '-5.90', 'cx_logp': '-2.85', 'cx_most_apka': '4.17', 'cx_most_bpka': None, 'full_molformula': 'C15H22N4O6', 'full_mwt': '354.36', 'hba': 5, 'hba_lipinski': 10, 'hbd': 4, 'hbd_lipinski': 5, 'heavy_atoms': 25, 'molecular_species': 'ACID', 'mw_freebase': '354.36', 'mw_monoisotopic': '354.1539', 'np_likeness_score': '-0.14', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '158.90', 'qed_weighted': '0.42', 'ro3_pass': 'N', 'rtb': 7}, 'molecule_structures': {'canonical_smiles': 'NC(=O)[C@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H]1CCC(=O)N1', 'molfile': '\n     RDKit          2D\n\n 25 26  0  0  1  0  0  0  0  0999 V2000\n    6.6875   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9667   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0167   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4417   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5417   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2542   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6167   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1042   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2125   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9667   -4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9667   -1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8250   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4000   -1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8792   -0.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2542   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6875   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3500   -2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0042   -0.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7750   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7917   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9667   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2542   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9917   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5792   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  6  1  0\n  4  9  1  0\n  5  1  1  0\n  7  6  1  6\n  7  2  1  0\n  5  8  1  1\n  9  3  1  1\n 10  4  1  0\n 11 22  1  0\n 12  2  2  0\n 13  3  2  0\n 14  8  2  0\n 15 10  2  0\n  7 16  1  0\n 17 11  2  0\n  9 18  1  0\n 19  8  1  0\n 20  1  1  0\n 21 18  1  0\n 22 16  1  0\n 23 11  1  0\n  5 24  1  0\n 25 20  1  0\n 25 24  1  0\n 10 21  1  0\nM  END\n> <chembl_id>\nCHEMBL7003\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C15H22N4O6/c16-13(23)10-2-1-7-19(10)15(25)9(4-6-12(21)22)18-14(24)8-3-5-11(20)17-8/h8-10H,1-7H2,(H2,16,23)(H,17,20)(H,18,24)(H,21,22)/t8-,9+,10-/m1/s1', 'standard_inchi_key': 'HYZBGWLLSXSYLX-KXUCPTDWSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 1, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X1086].[dL].F.[dL].F}$$$$', 'molecule_chembl_id': 'CHEMBL7363'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X1086].[dL].F.[dL].F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL7363', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL7363', 'molecule_chembl_id': 'CHEMBL7363', 'parent_chembl_id': 'CHEMBL7363'}, 'molecule_properties': {'alogp': '4.30', 'aromatic_rings': 3, 'cx_logd': '2.63', 'cx_logp': '5.79', 'cx_most_apka': '4.01', 'cx_most_bpka': None, 'full_molformula': 'C44H60N6O7', 'full_mwt': '785.00', 'hba': 6, 'hba_lipinski': 13, 'hbd': 7, 'hbd_lipinski': 7, 'heavy_atoms': 57, 'molecular_species': 'ACID', 'mw_freebase': '785.00', 'mw_monoisotopic': '784.4523', 'np_likeness_score': '-0.20', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '194.83', 'qed_weighted': '0.07', 'ro3_pass': 'N', 'rtb': 23}, 'molecule_structures': {'canonical_smiles': 'CCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 57 59  0  0  1  0  0  0  0  0999 V2000\n    6.1125   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0750   -6.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -6.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0000   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7125   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0375   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5167   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7917   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0375   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0000   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7917   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7125   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4750   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3125   -6.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7917   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9625   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3125   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7875   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0750   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4375   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9167   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4000   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7125   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1875   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.8292   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0750   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3042   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.8292   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7125   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 10  1  0\n  3 12  1  0\n  4  5  1  0\n  5 11  1  0\n  6  2  1  0\n  7  1  1  0\n  8  3  1  0\n  9 15  1  0\n 10  7  1  0\n 11  1  1  0\n 12  6  1  0\n 13  4  1  0\n 14  8  1  0\n 15 13  1  0\n 16 14  1  0\n 17  2  2  0\n 18  3  2  0\n 19  4  2  0\n 20  1  2  0\n 10 21  1  1\n 13 22  1  1\n 14 23  1  1\n 24  9  2  0\n 25 16  2  0\n 11 26  1  1\n 12 27  1  1\n 28  9  1  0\n 29 16  1  0\n 30 21  1  0\n 31 23  1  0\n 32 22  1  0\n 33 27  1  0\n 34 26  1  0\n 35 28  1  0\n 36 31  2  0\n 37 31  1  0\n 38 30  2  0\n 39 30  1  0\n 40 32  2  0\n 41 32  1  0\n 42 35  1  0\n 43 42  1  0\n 44 33  1  0\n 45 33  1  0\n 46 34  1  0\n 47 34  1  0\n 48 43  1  0\n 49 38  1  0\n 50 39  2  0\n 51 36  1  0\n 52 40  1  0\n 53 41  2  0\n 54 37  2  0\n 55 53  1  0\n 56 54  1  0\n 57 50  1  0\n 57 49  2  0\n 55 52  2  0\n 56 51  2  0\nM  END\n> <chembl_id>\nCHEMBL7363\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C44H60N6O7/c1-6-7-23-45-44(57)50-37(27-32-19-13-9-14-20-32)42(54)47-34(24-29(2)3)39(51)48-36(26-31-17-11-8-12-18-31)41(53)46-35(25-30(4)5)40(52)49-38(43(55)56)28-33-21-15-10-16-22-33/h8-22,29-30,34-38H,6-7,23-28H2,1-5H3,(H,46,53)(H,47,54)(H,48,51)(H,49,52)(H,55,56)(H2,45,50,57)/t34-,35-,36+,37+,38+/m1/s1', 'standard_inchi_key': 'VWBSNXDZPWLJMJ-DSVGPAFQSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X257].[dL].F.[dL].F}$$$$', 'molecule_chembl_id': 'CHEMBL7122'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X257].[dL].F.[dL].F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL7122', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL7122', 'molecule_chembl_id': 'CHEMBL7122', 'parent_chembl_id': 'CHEMBL7122'}, 'molecule_properties': {'alogp': '3.91', 'aromatic_rings': 3, 'cx_logd': '2.08', 'cx_logp': '5.23', 'cx_most_apka': '4.01', 'cx_most_bpka': None, 'full_molformula': 'C43H58N6O7', 'full_mwt': '770.97', 'hba': 6, 'hba_lipinski': 13, 'hbd': 7, 'hbd_lipinski': 7, 'heavy_atoms': 56, 'molecular_species': 'ACID', 'mw_freebase': '770.97', 'mw_monoisotopic': '770.4367', 'np_likeness_score': '-0.19', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '194.83', 'qed_weighted': '0.09', 'ro3_pass': 'N', 'rtb': 21}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 56 58  0  0  1  0  0  0  0  0999 V2000\n    2.4750   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5917   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7125   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0375   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -6.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -6.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2292   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0750   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0000   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5167   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9625   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4750   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7125   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0375   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5917   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5167   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0750   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7917   -6.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0375   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4375   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5917   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7125   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7875   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1500   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0375   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9167   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4375   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7125   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2292   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5917   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7875   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6667   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0750   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5500   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3125   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0750   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3125   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 11  1  0\n  3 10  1  0\n  4 12  1  0\n  5 14  1  0\n  6  5  1  0\n  7  3  1  0\n  8  2  1  0\n  9  4  1  0\n 10  8  1  0\n 11  6  1  0\n 12  7  1  0\n 13  1  1  0\n 14 13  1  0\n 15  9  1  0\n 16 15  1  0\n 17  1  1  0\n 18  1  2  0\n 19  3  2  0\n 20  4  2  0\n 21  5  2  0\n 22  2  2  0\n 10 23  1  1\n 14 24  1  1\n 15 25  1  1\n 26 16  2  0\n 11 27  1  1\n 12 28  1  1\n 29 16  1  0\n 30 23  1  0\n 31 25  1  0\n 32 24  1  0\n 33 17  1  0\n 34 27  1  0\n 35 28  1  0\n 36 31  2  0\n 37 31  1  0\n 38 30  2  0\n 39 30  1  0\n 40 32  2  0\n 41 32  1  0\n 42 33  1  0\n 43 33  1  0\n 44 35  1  0\n 45 35  1  0\n 46 34  1  0\n 47 34  1  0\n 48 37  2  0\n 49 38  1  0\n 50 39  2  0\n 51 40  1  0\n 52 41  2  0\n 53 36  1  0\n 54 52  1  0\n 55 50  1  0\n 56 48  1  0\n 54 51  2  0\n 55 49  2  0\n 56 53  2  0\nM  END\n> <chembl_id>\nCHEMBL7122\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C43H58N6O7/c1-27(2)22-33(46-41(53)36(49-43(56)44-29(5)6)25-31-18-12-8-13-19-31)38(50)47-35(24-30-16-10-7-11-17-30)40(52)45-34(23-28(3)4)39(51)48-37(42(54)55)26-32-20-14-9-15-21-32/h7-21,27-29,33-37H,22-26H2,1-6H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H,54,55)(H2,44,49,56)/t33-,34-,35+,36+,37+/m1/s1', 'standard_inchi_key': 'YJFBNJDVXGRJHI-DWCHZDDLSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X1602].[dL].F.[dL].F}$$$$', 'molecule_chembl_id': 'CHEMBL6450'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X1602].[dL].F.[dL].F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL6450', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL6450', 'molecule_chembl_id': 'CHEMBL6450', 'parent_chembl_id': 'CHEMBL6450'}, 'molecule_properties': {'alogp': '2.87', 'aromatic_rings': 3, 'cx_logd': '1.09', 'cx_logp': '4.24', 'cx_most_apka': '4.01', 'cx_most_bpka': None, 'full_molformula': 'C40H52N6O7', 'full_mwt': '728.89', 'hba': 6, 'hba_lipinski': 13, 'hbd': 7, 'hbd_lipinski': 8, 'heavy_atoms': 53, 'molecular_species': 'ACID', 'mw_freebase': '728.89', 'mw_monoisotopic': '728.3897', 'np_likeness_score': '-0.10', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '208.82', 'qed_weighted': '0.09', 'ro3_pass': 'N', 'rtb': 20}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 53 55  0  0  1  0  0  0  0  0999 V2000\n    5.3375   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9000   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4625   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7792   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3000   -6.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4167   -6.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8625   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2250   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3792   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8250   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9375   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2625   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5000   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7417   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0125   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9000   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4625   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7792   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3792   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2625   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5000   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2250   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0125   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8250   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9375   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7042   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5375   -6.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9000   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0125   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7792   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4625   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9000   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5375   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0125   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4167   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3000   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7792   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8625   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4625   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9375   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0542   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8250   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3000   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5292   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8250   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0542   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9375   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 10  1  0\n  3 12  1  0\n  4  5  1  0\n  5 11  1  0\n  6  2  1  0\n  7  1  1  0\n  8  3  1  0\n  9 15  1  0\n 10  7  1  0\n 11  1  1  0\n 12  6  1  0\n 13  4  1  0\n 14  8  1  0\n 15 13  1  0\n 16 14  1  0\n 17  2  2  0\n 18  3  2  0\n 19  4  2  0\n 20  1  2  0\n 10 21  1  1\n 13 22  1  1\n 14 23  1  1\n 24  9  2  0\n 25 16  2  0\n 11 26  1  1\n 12 27  1  1\n 28  9  1  0\n 29 16  1  0\n 30 21  1  0\n 31 23  1  0\n 32 22  1  0\n 33 27  1  0\n 34 26  1  0\n 35 30  1  0\n 36 31  2  0\n 37 31  1  0\n 38 30  2  0\n 39 32  2  0\n 40 32  1  0\n 41 33  1  0\n 42 34  1  0\n 43 34  1  0\n 44 33  1  0\n 45 38  1  0\n 46 35  2  0\n 47 36  1  0\n 48 39  1  0\n 49 40  2  0\n 50 37  2  0\n 51 49  1  0\n 52 50  1  0\n 53 45  2  0\n 53 46  1  0\n 51 48  2  0\n 52 47  2  0\nM  END\n> <chembl_id>\nCHEMBL6450\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C40H52N6O7/c1-25(2)20-30(43-38(50)33(46-40(41)53)23-28-16-10-6-11-17-28)35(47)44-32(22-27-14-8-5-9-15-27)37(49)42-31(21-26(3)4)36(48)45-34(39(51)52)24-29-18-12-7-13-19-29/h5-19,25-26,30-34H,20-24H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,48)(H,51,52)(H3,41,46,53)/t30-,31-,32+,33+,34+/m1/s1', 'standard_inchi_key': 'ZCHFBJUWBIBKHD-ZOHVZMGWSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X1439].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL266448'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X1439].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL266448', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL266448', 'molecule_chembl_id': 'CHEMBL266448', 'parent_chembl_id': 'CHEMBL266448'}, 'molecule_properties': {'alogp': '2.16', 'aromatic_rings': 1, 'cx_logd': '-0.66', 'cx_logp': '2.50', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C24H38N4O5S', 'full_mwt': '494.66', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 34, 'molecular_species': 'ACID', 'mw_freebase': '494.66', 'mw_monoisotopic': '494.2563', 'np_likeness_score': '-0.62', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '136.63', 'qed_weighted': '0.25', 'ro3_pass': 'N', 'rtb': 15}, 'molecule_structures': {'canonical_smiles': 'CCCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 34 34  0  0  1  0  0  0  0  0999 V2000\n    7.4125   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8542   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9375   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3000   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9000   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4542   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8167   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8542   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4542   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3000   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9000   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7792   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4917   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8542   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8542   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2625   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4917   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7375   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9375   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2167   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0125   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4875   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0125   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0\n  3  6  1  0\n  4  1  1  0\n  5  9  1  0\n  6  1  1  0\n  7  4  1  0\n  8  7  1  0\n  9 10  1  0\n 10  2  1  0\n 11  1  2  0\n 12  2  2  0\n  7 13  1  1\n 14  5  2  0\n 15  8  2  0\n  6 16  1  6\n 17  5  1  0\n 18  8  1  0\n 10 19  1  1\n 20 13  1  0\n 21 23  1  0\n 22 16  1  0\n 23 19  1  0\n 24 17  1  0\n 25 21  1  0\n 26 20  1  0\n 27 20  2  0\n 28 24  1  0\n 29 22  1  0\n 30 22  1  0\n 31 28  1  0\n 32 27  1  0\n 33 26  2  0\n 34 32  2  0\n 34 33  1  0\nM  END\n> <chembl_id>\nCHEMBL266448\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C24H38N4O5S/c1-5-12-25-24(33)28-18(11-13-34-4)21(29)26-19(14-16(2)3)22(30)27-20(23(31)32)15-17-9-7-6-8-10-17/h6-10,16,18-20H,5,11-15H2,1-4H3,(H,26,29)(H,27,30)(H,31,32)(H2,25,28,33)/t18-,19-,20-/m0/s1', 'standard_inchi_key': 'VCQIQOVCDKHEJA-UFYCRDLUSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X2338].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL267388'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X2338].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL267388', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL267388', 'molecule_chembl_id': 'CHEMBL267388', 'parent_chembl_id': 'CHEMBL267388'}, 'molecule_properties': {'alogp': '3.93', 'aromatic_rings': 2, 'cx_logd': '1.08', 'cx_logp': '4.24', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C27H35ClN4O5S', 'full_mwt': '563.12', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 38, 'molecular_species': 'ACID', 'mw_freebase': '563.12', 'mw_monoisotopic': '562.2017', 'np_likeness_score': '-0.79', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 1, 'psa': '136.63', 'qed_weighted': '0.24', 'ro3_pass': 'N', 'rtb': 14}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 38 39  0  0  1  0  0  0  0  0999 V2000\n    4.6792   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8000   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2417   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7625   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3167   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2792   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8417   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2042   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3625   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7250   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1667   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6792   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8000   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2417   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8417   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3625   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2792   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6417   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8792   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6042   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7250   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3625   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0875   -5.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\n    6.2417   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1292   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6500   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1292   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6125   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8000   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2417   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7625   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8792   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3542   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8000   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3167   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8750   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3917   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3917   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  6  1  0\n  3 10  1  0\n  4  3  1  0\n  5  2  1  0\n  6  4  1  0\n  7  5  1  0\n  8  1  1  0\n  9  7  1  0\n 10  8  1  0\n 11  1  1  0\n 12  1  2  0\n 13  2  2  0\n 14  3  2  0\n  7 15  1  1\n 16  9  2  0\n  6 17  1  6\n 18 11  1  0\n 19  9  1  0\n 20 27  2  0\n 10 21  1  1\n 22 15  1  0\n 23 20  1  0\n 24 30  1  0\n 25 18  1  0\n 26 18  2  0\n 27 26  1  0\n 28 25  2  0\n 29 17  1  0\n 30 21  1  0\n 31 24  1  0\n 32 22  2  0\n 33 22  1  0\n 34 29  1  0\n 35 29  1  0\n 36 33  2  0\n 37 32  1  0\n 38 36  1  0\n 20 28  1  0\n 38 37  2  0\nM  END\n> <chembl_id>\nCHEMBL267388\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C27H35ClN4O5S/c1-17(2)15-22(25(34)31-23(26(35)36)16-18-7-5-4-6-8-18)30-24(33)21(13-14-38-3)32-27(37)29-20-11-9-19(28)10-12-20/h4-12,17,21-23H,13-16H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)/t21-,22-,23-/m0/s1', 'standard_inchi_key': 'IRRCGGPOOAUNHN-VABKMULXSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X1590].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL266089'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X1590].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL266089', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL266089', 'molecule_chembl_id': 'CHEMBL266089', 'parent_chembl_id': 'CHEMBL266089'}, 'molecule_properties': {'alogp': '2.28', 'aromatic_rings': 1, 'cx_logd': '-0.97', 'cx_logp': '2.20', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C24H36N4O5S', 'full_mwt': '492.64', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 34, 'molecular_species': 'ACID', 'mw_freebase': '492.64', 'mw_monoisotopic': '492.2406', 'np_likeness_score': '-0.30', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '136.63', 'qed_weighted': '0.27', 'ro3_pass': 'N', 'rtb': 14}, 'molecule_structures': {'canonical_smiles': 'C=C(C)NC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 34 34  0  0  1  0  0  0  0  0999 V2000\n    4.0417   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6417   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2000   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5625   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5250   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0042   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0417   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2000   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6417   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4792   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0042   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2292   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  6  1  0\n  3 11  1  0\n  4  3  1  0\n  5  2  1  0\n  6  4  1  0\n  7  5  1  0\n  8  1  1  0\n  9  7  1  0\n 10  1  1  0\n 11  8  1  0\n 12 10  1  0\n 13  1  2  0\n 14  2  2  0\n 15  3  2  0\n  7 16  1  1\n 17  9  2  0\n  6 18  1  6\n 19 12  2  0\n 20  9  1  0\n 11 21  1  1\n 22 16  1  0\n 23 25  1  0\n 24 18  1  0\n 25 21  1  0\n 26 12  1  0\n 27 23  1  0\n 28 22  2  0\n 29 22  1  0\n 30 24  1  0\n 31 24  1  0\n 32 29  2  0\n 33 28  1  0\n 34 32  1  0\n 33 34  2  0\nM  END\n> <chembl_id>\nCHEMBL266089\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C24H36N4O5S/c1-15(2)13-19(22(30)27-20(23(31)32)14-17-9-7-6-8-10-17)26-21(29)18(11-12-34-5)28-24(33)25-16(3)4/h6-10,15,18-20H,3,11-14H2,1-2,4-5H3,(H,26,29)(H,27,30)(H,31,32)(H2,25,28,33)/t18-,19-,20-/m0/s1', 'standard_inchi_key': 'FPHFLMXFODESCN-UFYCRDLUSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X802].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL7034'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X802].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL7034', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL7034', 'molecule_chembl_id': 'CHEMBL7034', 'parent_chembl_id': 'CHEMBL7034'}, 'molecule_properties': {'alogp': '2.16', 'aromatic_rings': 1, 'cx_logd': '-0.77', 'cx_logp': '2.39', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C24H38N4O5S', 'full_mwt': '494.66', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 34, 'molecular_species': 'ACID', 'mw_freebase': '494.66', 'mw_monoisotopic': '494.2563', 'np_likeness_score': '-0.52', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '136.63', 'qed_weighted': '0.27', 'ro3_pass': 'N', 'rtb': 14}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 34 34  0  0  1  0  0  0  0  0999 V2000\n    4.0417   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6417   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2000   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5625   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5250   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0417   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2000   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6417   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0042   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4792   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0042   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2292   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  6  1  0\n  3 10  1  0\n  4  3  1  0\n  5  2  1  0\n  6  4  1  0\n  7  5  1  0\n  8  1  1  0\n  9  7  1  0\n 10  8  1  0\n 11  1  1  0\n 12  1  2  0\n 13  2  2  0\n 14  3  2  0\n  7 15  1  1\n 16  9  2  0\n  6 17  1  6\n 18  9  1  0\n 10 19  1  1\n 20 15  1  0\n 21 24  1  0\n 22 11  1  0\n 23 17  1  0\n 24 19  1  0\n 25 21  1  0\n 26 20  1  0\n 27 20  2  0\n 28 22  1  0\n 29 22  1  0\n 30 23  1  0\n 31 23  1  0\n 32 27  1  0\n 33 26  2  0\n 34 32  2  0\n 34 33  1  0\nM  END\n> <chembl_id>\nCHEMBL7034\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C24H38N4O5S/c1-15(2)13-19(22(30)27-20(23(31)32)14-17-9-7-6-8-10-17)26-21(29)18(11-12-34-5)28-24(33)25-16(3)4/h6-10,15-16,18-20H,11-14H2,1-5H3,(H,26,29)(H,27,30)(H,31,32)(H2,25,28,33)/t18-,19-,20-/m0/s1', 'standard_inchi_key': 'VPJBKVTWSWWWOO-UFYCRDLUSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X2589].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL6997'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X2589].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL6997', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL6997', 'molecule_chembl_id': 'CHEMBL6997', 'parent_chembl_id': 'CHEMBL6997'}, 'molecule_properties': {'alogp': '3.58', 'aromatic_rings': 2, 'cx_logd': '0.99', 'cx_logp': '4.15', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C28H38N4O5S', 'full_mwt': '542.70', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 38, 'molecular_species': 'ACID', 'mw_freebase': '542.70', 'mw_monoisotopic': '542.2563', 'np_likeness_score': '-0.81', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 1, 'psa': '136.63', 'qed_weighted': '0.25', 'ro3_pass': 'N', 'rtb': 14}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 38 39  0  0  1  0  0  0  0  0999 V2000\n    4.5542   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0417   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5167   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0042   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4875   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0042   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5250   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4792   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9667   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2292   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  6  1  0\n  3 11  1  0\n  4  3  1  0\n  5  2  1  0\n  6  4  1  0\n  7  5  1  0\n  8  1  1  0\n  9  7  1  0\n 10  1  1  0\n 11  8  1  0\n 12  1  2  0\n 13  2  2  0\n 14  3  2  0\n  7 15  1  1\n 16  9  2  0\n  6 17  1  6\n 18 10  1  0\n 19 18  1  0\n 20  9  1  0\n 11 21  1  1\n 22 15  1  0\n 23 27  1  0\n 24 19  2  0\n 25 28  1  0\n 26 17  1  0\n 27 21  1  0\n 28 18  2  0\n 29 25  2  0\n 30 23  1  0\n 31 24  1  0\n 32 22  2  0\n 33 22  1  0\n 34 26  1  0\n 35 26  1  0\n 36 33  2  0\n 37 32  1  0\n 38 36  1  0\n 29 24  1  0\n 38 37  2  0\nM  END\n> <chembl_id>\nCHEMBL6997\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C28H38N4O5S/c1-18(2)15-23(26(34)31-24(27(35)36)17-20-10-6-5-7-11-20)30-25(33)22(13-14-38-4)32-28(37)29-21-12-8-9-19(3)16-21/h5-12,16,18,22-24H,13-15,17H2,1-4H3,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)/t22-,23-,24-/m0/s1', 'standard_inchi_key': 'OILUPETWJKBQOP-HJOGWXRNSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X2443].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL266802'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X2443].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL266802', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL266802', 'molecule_chembl_id': 'CHEMBL266802', 'parent_chembl_id': 'CHEMBL266802'}, 'molecule_properties': {'alogp': '3.58', 'aromatic_rings': 2, 'cx_logd': '0.99', 'cx_logp': '4.15', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C28H38N4O5S', 'full_mwt': '542.70', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 38, 'molecular_species': 'ACID', 'mw_freebase': '542.70', 'mw_monoisotopic': '542.2563', 'np_likeness_score': '-0.72', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 1, 'psa': '136.63', 'qed_weighted': '0.25', 'ro3_pass': 'N', 'rtb': 14}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)Nc1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 38 39  0  0  1  0  0  0  0  0999 V2000\n    4.5542   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0417   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5167   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4792   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5167   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0042   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4875   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0042   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9625   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2292   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  6  1  0\n  3 10  1  0\n  4  3  1  0\n  5  2  1  0\n  6  4  1  0\n  7  5  1  0\n  8  1  1  0\n  9  7  1  0\n 10  8  1  0\n 11  1  1  0\n 12  1  2  0\n 13  2  2  0\n 14  3  2  0\n  7 15  1  1\n 16  9  2  0\n  6 17  1  6\n 18 11  1  0\n 19  9  1  0\n 10 20  1  1\n 21 15  1  0\n 22 26  1  0\n 23 29  1  0\n 24 18  2  0\n 25 18  1  0\n 26 25  2  0\n 27 24  1  0\n 28 17  1  0\n 29 20  1  0\n 30 23  1  0\n 31 22  1  0\n 32 21  2  0\n 33 21  1  0\n 34 28  1  0\n 35 28  1  0\n 36 33  2  0\n 37 32  1  0\n 38 36  1  0\n 22 27  2  0\n 38 37  2  0\nM  END\n> <chembl_id>\nCHEMBL266802\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C28H38N4O5S/c1-18(2)16-23(26(34)31-24(27(35)36)17-20-8-6-5-7-9-20)30-25(33)22(14-15-38-4)32-28(37)29-21-12-10-19(3)11-13-21/h5-13,18,22-24H,14-17H2,1-4H3,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)/t22-,23-,24-/m0/s1', 'standard_inchi_key': 'PLCXJCVTPGXNOI-HJOGWXRNSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X455].[dL].F.[dL].F}$$$$', 'molecule_chembl_id': 'CHEMBL7486'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X455].[dL].F.[dL].F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL7486', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL7486', 'molecule_chembl_id': 'CHEMBL7486', 'parent_chembl_id': 'CHEMBL7486'}, 'molecule_properties': {'alogp': '5.33', 'aromatic_rings': 4, 'cx_logd': '3.84', 'cx_logp': '6.99', 'cx_most_apka': '4.01', 'cx_most_bpka': None, 'full_molformula': 'C47H58N6O7', 'full_mwt': '819.02', 'hba': 6, 'hba_lipinski': 13, 'hbd': 7, 'hbd_lipinski': 7, 'heavy_atoms': 60, 'molecular_species': 'ACID', 'mw_freebase': '819.02', 'mw_monoisotopic': '818.4367', 'np_likeness_score': '-0.39', 'num_lipinski_ro5_violations': 4, 'num_ro5_violations': 3, 'psa': '194.83', 'qed_weighted': '0.06', 'ro3_pass': 'N', 'rtb': 21}, 'molecule_structures': {'canonical_smiles': 'Cc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1', 'molfile': '\n     RDKit          2D\n\n 60 63  0  0  1  0  0  0  0  0999 V2000\n    3.0000   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -6.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -6.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5167   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0417   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7917   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4792   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0000   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0417   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7917   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9625   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4417   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3167   -6.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7917   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9292   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4417   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9625   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9250   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4042   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7917   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3125   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.8292   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3042   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0750   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.8292   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 11  1  0\n  3 10  1  0\n  4 12  1  0\n  5 14  1  0\n  6  5  1  0\n  7  3  1  0\n  8  2  1  0\n  9  4  1  0\n 10  8  1  0\n 11  6  1  0\n 12  7  1  0\n 13  1  1  0\n 14 13  1  0\n 15  9  1  0\n 16 15  1  0\n 17  1  1  0\n 18  1  2  0\n 19  3  2  0\n 20  4  2  0\n 21  5  2  0\n 22  2  2  0\n 10 23  1  1\n 14 24  1  1\n 15 25  1  1\n 26 16  2  0\n 11 27  1  1\n 12 28  1  1\n 29 17  1  0\n 30 29  1  0\n 31 16  1  0\n 32 25  1  0\n 33 23  1  0\n 34 24  1  0\n 35 30  2  0\n 36 39  1  0\n 37 27  1  0\n 38 28  1  0\n 39 29  2  0\n 40 36  2  0\n 41 35  1  0\n 42 32  1  0\n 43 33  2  0\n 44 33  1  0\n 45 32  2  0\n 46 34  2  0\n 47 34  1  0\n 48 37  1  0\n 49 38  1  0\n 50 38  1  0\n 51 37  1  0\n 52 45  1  0\n 53 42  2  0\n 54 43  1  0\n 55 46  1  0\n 56 47  2  0\n 57 44  2  0\n 58 56  1  0\n 59 52  2  0\n 60 57  1  0\n 40 35  1  0\n 58 55  2  0\n 60 54  2  0\n 59 53  1  0\nM  END\n> <chembl_id>\nCHEMBL7486\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C47H58N6O7/c1-30(2)24-37(50-45(57)40(28-34-19-11-7-12-20-34)53-47(60)48-36-23-15-16-32(5)26-36)42(54)51-39(27-33-17-9-6-10-18-33)44(56)49-38(25-31(3)4)43(55)52-41(46(58)59)29-35-21-13-8-14-22-35/h6-23,26,30-31,37-41H,24-25,27-29H2,1-5H3,(H,49,56)(H,50,57)(H,51,54)(H,52,55)(H,58,59)(H2,48,53,60)/t37-,38-,39+,40+,41+/m1/s1', 'standard_inchi_key': 'PFLXIZFZAKCLBS-HJRBIJKLSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X876].[dL].F.[dL].F}$$$$', 'molecule_chembl_id': 'CHEMBL162488'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X876].[dL].F.[dL].F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL162488', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL162488', 'molecule_chembl_id': 'CHEMBL162488', 'parent_chembl_id': 'CHEMBL162488'}, 'molecule_properties': {'alogp': '5.02', 'aromatic_rings': 4, 'cx_logd': '3.33', 'cx_logp': '6.48', 'cx_most_apka': '4.01', 'cx_most_bpka': None, 'full_molformula': 'C46H56N6O7', 'full_mwt': '804.99', 'hba': 6, 'hba_lipinski': 13, 'hbd': 7, 'hbd_lipinski': 7, 'heavy_atoms': 59, 'molecular_species': 'ACID', 'mw_freebase': '804.99', 'mw_monoisotopic': '804.4210', 'np_likeness_score': '-0.27', 'num_lipinski_ro5_violations': 4, 'num_ro5_violations': 3, 'psa': '194.83', 'qed_weighted': '0.06', 'ro3_pass': 'N', 'rtb': 21}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 59 62  0  0  1  0  0  0  0  0999 V2000\n    2.7375   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8500   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2917   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8125   -6.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9292   -6.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4875   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8917   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4500   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2542   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7750   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0125   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5292   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2167   -6.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7375   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2917   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8500   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8917   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7750   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0125   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5292   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4500   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0500   -6.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7000   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5292   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2917   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8500   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1792   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7000   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9292   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0500   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5167   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8125   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2917   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4875   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8500   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1792   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6625   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0417   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4500   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9250   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8125   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.5667   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4500   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6625   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.5667   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 11  1  0\n  3 10  1  0\n  4 12  1  0\n  5 14  1  0\n  6  5  1  0\n  7  3  1  0\n  8  2  1  0\n  9  4  1  0\n 10  8  1  0\n 11  6  1  0\n 12  7  1  0\n 13  1  1  0\n 14 13  1  0\n 15  9  1  0\n 16 15  1  0\n 17  1  1  0\n 18  1  2  0\n 19  3  2  0\n 20  4  2  0\n 21  5  2  0\n 22  2  2  0\n 10 23  1  1\n 14 24  1  1\n 15 25  1  1\n 26 16  2  0\n 11 27  1  1\n 12 28  1  1\n 29 16  1  0\n 30 17  1  0\n 31 25  1  0\n 32 23  1  0\n 33 24  1  0\n 34 27  1  0\n 35 28  1  0\n 36 30  1  0\n 37 30  2  0\n 38 32  2  0\n 39 32  1  0\n 40 31  2  0\n 41 31  1  0\n 42 33  2  0\n 43 33  1  0\n 44 35  1  0\n 45 35  1  0\n 46 34  1  0\n 47 34  1  0\n 48 37  1  0\n 49 36  2  0\n 50 41  2  0\n 51 38  1  0\n 52 39  2  0\n 53 42  1  0\n 54 43  2  0\n 55 40  1  0\n 56 52  1  0\n 57 54  1  0\n 58 48  2  0\n 59 50  1  0\n 58 49  1  0\n 57 53  2  0\n 56 51  2  0\n 59 55  2  0\nM  END\n> <chembl_id>\nCHEMBL162488\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C46H56N6O7/c1-30(2)25-36(49-44(56)39(28-33-19-11-6-12-20-33)52-46(59)47-35-23-15-8-16-24-35)41(53)50-38(27-32-17-9-5-10-18-32)43(55)48-37(26-31(3)4)42(54)51-40(45(57)58)29-34-21-13-7-14-22-34/h5-24,30-31,36-40H,25-29H2,1-4H3,(H,48,55)(H,49,56)(H,50,53)(H,51,54)(H,57,58)(H2,47,52,59)/t36-,37-,38+,39+,40+/m1/s1', 'standard_inchi_key': 'FKRJKTJPVBCALX-LVZHEHNUSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X1107].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL268823'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X1107].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL268823', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL268823', 'molecule_chembl_id': 'CHEMBL268823', 'parent_chembl_id': 'CHEMBL268823'}, 'molecule_properties': {'alogp': '2.41', 'aromatic_rings': 1, 'cx_logd': '-0.30', 'cx_logp': '2.86', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C25H40N4O5S', 'full_mwt': '508.69', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 35, 'molecular_species': 'ACID', 'mw_freebase': '508.69', 'mw_monoisotopic': '508.2719', 'np_likeness_score': '-0.51', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 1, 'psa': '136.63', 'qed_weighted': '0.25', 'ro3_pass': 'N', 'rtb': 15}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)NCC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 35 35  0  0  1  0  0  0  0  0999 V2000\n    7.4167   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8542   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3792   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9292   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2917   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8917   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4542   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8167   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9792   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3417   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7792   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4167   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8542   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2917   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4542   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9792   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8917   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4917   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3417   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2542   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9792   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8542   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4167   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8542   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7417   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3792   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4917   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9667   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4167   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9292   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2167   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7417   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4917   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0167   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0167   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0\n  3  6  1  0\n  4  1  1  0\n  5  8  1  0\n  6  1  1  0\n  7  4  1  0\n  8 10  1  0\n  9  7  1  0\n 10  2  1  0\n 11  5  1  0\n 12  1  2  0\n 13  2  2  0\n 14  5  2  0\n  7 15  1  1\n 16  9  2  0\n  6 17  1  6\n 18  9  1  0\n 10 19  1  1\n 20 11  1  0\n 21 15  1  0\n 22 24  1  0\n 23 17  1  0\n 24 19  1  0\n 25 20  1  0\n 26 22  1  0\n 27 21  2  0\n 28 21  1  0\n 29 23  1  0\n 30 23  1  0\n 31 25  1  0\n 32 25  1  0\n 33 28  2  0\n 34 27  1  0\n 35 33  1  0\n 35 34  2  0\nM  END\n> <chembl_id>\nCHEMBL268823\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C25H40N4O5S/c1-16(2)13-20(23(31)28-21(24(32)33)14-18-9-7-6-8-10-18)27-22(30)19(11-12-35-5)29-25(34)26-15-17(3)4/h6-10,16-17,19-21H,11-15H2,1-5H3,(H,27,30)(H,28,31)(H,32,33)(H2,26,29,34)/t19-,20-,21-/m0/s1', 'standard_inchi_key': 'LNDDIEWTAFTEDR-ACRUOGEOSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X456].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL7306'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X456].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL7306', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL7306', 'molecule_chembl_id': 'CHEMBL7306', 'parent_chembl_id': 'CHEMBL7306'}, 'molecule_properties': {'alogp': '1.12', 'aromatic_rings': 1, 'cx_logd': '-1.77', 'cx_logp': '1.40', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C21H32N4O5S', 'full_mwt': '452.58', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 6, 'heavy_atoms': 31, 'molecular_species': 'ACID', 'mw_freebase': '452.58', 'mw_monoisotopic': '452.2093', 'np_likeness_score': '-0.41', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 0, 'psa': '150.62', 'qed_weighted': '0.30', 'ro3_pass': 'N', 'rtb': 13}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 31 31  0  0  1  0  0  0  0  0999 V2000\n    5.0500   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4875   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0125   -2.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5667   -2.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9292   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5292   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0875   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6125   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4417   -2.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9750   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0500   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4875   -3.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0875   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9292   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6125   -3.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5292   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4125   -2.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1250   -2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9750   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6125   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4875   -0.7417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0500   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4875   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0125   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1250   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6042   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0500   -4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5667   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1250   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6500   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6500   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0\n  3  6  1  0\n  4  1  1  0\n  5  9  1  0\n  6  1  1  0\n  7  4  1  0\n  8  7  1  0\n  9 10  1  0\n 10  2  1  0\n 11  1  2  0\n 12  2  2  0\n  7 13  1  1\n 14  5  2  0\n 15  8  2  0\n  6 16  1  6\n 17  5  1  0\n 18  8  1  0\n 10 19  1  1\n 20 13  1  0\n 21 23  1  0\n 22 16  1  0\n 23 19  1  0\n 24 21  1  0\n 25 20  2  0\n 26 20  1  0\n 27 22  1  0\n 28 22  1  0\n 29 26  2  0\n 30 25  1  0\n 31 29  1  0\n 31 30  2  0\nM  END\n> <chembl_id>\nCHEMBL7306\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C21H32N4O5S/c1-13(2)11-16(23-18(26)15(9-10-31-3)25-21(22)30)19(27)24-17(20(28)29)12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3,(H,23,26)(H,24,27)(H,28,29)(H3,22,25,30)/t15-,16-,17-/m0/s1', 'standard_inchi_key': 'QZWJPTFPFHOGGG-ULQDDVLXSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X2773].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL7520'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X2773].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL7520', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL7520', 'molecule_chembl_id': 'CHEMBL7520', 'parent_chembl_id': 'CHEMBL7520'}, 'molecule_properties': {'alogp': '3.27', 'aromatic_rings': 2, 'cx_logd': '0.47', 'cx_logp': '3.64', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C27H36N4O5S', 'full_mwt': '528.68', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 37, 'molecular_species': 'ACID', 'mw_freebase': '528.68', 'mw_monoisotopic': '528.2406', 'np_likeness_score': '-0.63', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 1, 'psa': '136.63', 'qed_weighted': '0.26', 'ro3_pass': 'N', 'rtb': 14}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 37 38  0  0  1  0  0  0  0  0999 V2000\n    4.2917   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8500   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9292   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8917   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4500   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8125   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7750   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2917   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8500   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4500   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8917   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4875   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2542   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8500   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8500   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2625   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7375   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4875   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9667   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9292   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4875   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7375   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2250   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0125   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0125   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2167   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  6  1  0\n  3 10  1  0\n  4  3  1  0\n  5  2  1  0\n  6  4  1  0\n  7  5  1  0\n  8  1  1  0\n  9  7  1  0\n 10  8  1  0\n 11  1  1  0\n 12  1  2  0\n 13  2  2  0\n 14  3  2  0\n  7 15  1  1\n 16  9  2  0\n  6 17  1  6\n 18  9  1  0\n 19 11  1  0\n 10 20  1  1\n 21 15  1  0\n 22 24  1  0\n 23 17  1  0\n 24 20  1  0\n 25 22  1  0\n 26 19  2  0\n 27 19  1  0\n 28 21  2  0\n 29 21  1  0\n 30 23  1  0\n 31 23  1  0\n 32 29  2  0\n 33 26  1  0\n 34 27  2  0\n 35 28  1  0\n 36 32  1  0\n 37 34  1  0\n 37 33  2  0\n 36 35  2  0\nM  END\n> <chembl_id>\nCHEMBL7520\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C27H36N4O5S/c1-18(2)16-22(25(33)30-23(26(34)35)17-19-10-6-4-7-11-19)29-24(32)21(14-15-37-3)31-27(36)28-20-12-8-5-9-13-20/h4-13,18,21-23H,14-17H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)(H2,28,31,36)/t21-,22-,23-/m0/s1', 'standard_inchi_key': 'DNRDODDEPJXJAX-VABKMULXSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X607].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL7181'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X607].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL7181', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL7181', 'molecule_chembl_id': 'CHEMBL7181', 'parent_chembl_id': 'CHEMBL7181'}, 'molecule_properties': {'alogp': '1.38', 'aromatic_rings': 1, 'cx_logd': '-1.54', 'cx_logp': '1.62', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C22H34N4O5S', 'full_mwt': '466.60', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 32, 'molecular_species': 'ACID', 'mw_freebase': '466.60', 'mw_monoisotopic': '466.2250', 'np_likeness_score': '-0.41', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '136.63', 'qed_weighted': '0.30', 'ro3_pass': 'N', 'rtb': 13}, 'molecule_structures': {'canonical_smiles': 'CNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 32 32  0  0  1  0  0  0  0  0999 V2000\n    6.8917   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8542   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7750   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9375   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4542   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3000   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8167   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8917   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9375   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7750   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4542   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2625   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8167   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4542   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8917   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3375   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7375   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8542   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4500   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9750   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4125   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8917   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4917   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9667   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4917   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0\n  3  6  1  0\n  4  1  1  0\n  5  9  1  0\n  6  1  1  0\n  7  4  1  0\n  8  7  1  0\n  9 10  1  0\n 10  2  1  0\n 11  1  2  0\n 12  2  2  0\n  7 13  1  1\n 14  5  2  0\n 15  8  2  0\n  6 16  1  6\n 17  5  1  0\n 18  8  1  0\n 10 19  1  1\n 20 13  1  0\n 21 23  1  0\n 22 16  1  0\n 23 19  1  0\n 24 17  1  0\n 25 21  1  0\n 26 20  1  0\n 27 20  2  0\n 28 22  1  0\n 29 22  1  0\n 30 27  1  0\n 31 26  2  0\n 32 30  2  0\n 32 31  1  0\nM  END\n> <chembl_id>\nCHEMBL7181\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C22H34N4O5S/c1-14(2)12-17(24-19(27)16(10-11-32-4)26-22(31)23-3)20(28)25-18(21(29)30)13-15-8-6-5-7-9-15/h5-9,14,16-18H,10-13H2,1-4H3,(H,24,27)(H,25,28)(H,29,30)(H2,23,26,31)/t16-,17-,18-/m0/s1', 'standard_inchi_key': 'IBGUMCZBKRUCQD-BZSNNMDCSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X91].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL415299'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X91].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL415299', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL415299', 'molecule_chembl_id': 'CHEMBL415299', 'parent_chembl_id': 'CHEMBL415299'}, 'molecule_properties': {'alogp': '2.55', 'aromatic_rings': 1, 'cx_logd': '-0.49', 'cx_logp': '2.67', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C25H40N4O5S', 'full_mwt': '508.69', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 35, 'molecular_species': 'ACID', 'mw_freebase': '508.69', 'mw_monoisotopic': '508.2719', 'np_likeness_score': '-0.48', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 1, 'psa': '136.63', 'qed_weighted': '0.28', 'ro3_pass': 'N', 'rtb': 13}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 35 35  0  0  1  0  0  0  0  0999 V2000\n    4.0417   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6417   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2000   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5625   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5250   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0417   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2000   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6417   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0042   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4792   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0042   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1542   -6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7167   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2292   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7542   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  6  1  0\n  3 11  1  0\n  4  3  1  0\n  5  2  1  0\n  6  4  1  0\n  7  5  1  0\n  8  1  1  0\n  9  7  1  0\n 10  1  1  0\n 11  8  1  0\n 12  1  2  0\n 13  2  2  0\n 14  3  2  0\n  7 15  1  1\n 16  9  2  0\n  6 17  1  6\n 18 10  1  0\n 19  9  1  0\n 11 20  1  1\n 21 15  1  0\n 22 24  1  0\n 23 17  1  0\n 24 20  1  0\n 25 18  1  0\n 26 18  1  0\n 27 18  1  0\n 28 22  1  0\n 29 21  2  0\n 30 21  1  0\n 31 23  1  0\n 32 23  1  0\n 33 30  2  0\n 34 29  1  0\n 35 33  1  0\n 35 34  2  0\nM  END\n> <chembl_id>\nCHEMBL415299\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C25H40N4O5S/c1-16(2)14-19(22(31)27-20(23(32)33)15-17-10-8-7-9-11-17)26-21(30)18(12-13-35-6)28-24(34)29-25(3,4)5/h7-11,16,18-20H,12-15H2,1-6H3,(H,26,30)(H,27,31)(H,32,33)(H2,28,29,34)/t18-,19-,20-/m0/s1', 'standard_inchi_key': 'VTPZZLXHIZSCRN-UFYCRDLUSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X2774].L.F}$$$$', 'molecule_chembl_id': 'CHEMBL7226'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X2774].L.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL7226', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL7226', 'molecule_chembl_id': 'CHEMBL7226', 'parent_chembl_id': 'CHEMBL7226'}, 'molecule_properties': {'alogp': '2.95', 'aromatic_rings': 2, 'cx_logd': '0.18', 'cx_logp': '3.34', 'cx_most_apka': '3.99', 'cx_most_bpka': None, 'full_molformula': 'C28H38N4O5S', 'full_mwt': '542.70', 'hba': 5, 'hba_lipinski': 9, 'hbd': 5, 'hbd_lipinski': 5, 'heavy_atoms': 38, 'molecular_species': 'ACID', 'mw_freebase': '542.70', 'mw_monoisotopic': '542.2563', 'np_likeness_score': '-0.56', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 1, 'psa': '136.63', 'qed_weighted': '0.23', 'ro3_pass': 'N', 'rtb': 15}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 38 39  0  0  1  0  0  0  0  0999 V2000\n    7.6750   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7125   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0750   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0375   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7125   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1542   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5167   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6000   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2375   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0000   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2292   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4792   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0000   -7.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6750   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9625   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4875   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9625   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0\n  3  6  1  0\n  4  1  1  0\n  5  8  1  0\n  6  1  1  0\n  7  4  1  0\n  8 10  1  0\n  9  7  1  0\n 10  2  1  0\n 11  5  1  0\n 12  1  2  0\n 13  2  2  0\n 14  5  2  0\n  7 15  1  1\n 16  9  2  0\n  6 17  1  6\n 18  9  1  0\n 19 11  1  0\n 10 20  1  1\n 21 15  1  0\n 22 25  1  0\n 23 19  1  0\n 24 17  1  0\n 25 20  1  0\n 26 22  1  0\n 27 21  2  0\n 28 21  1  0\n 29 23  2  0\n 30 23  1  0\n 31 24  1  0\n 32 24  1  0\n 33 28  2  0\n 34 29  1  0\n 35 30  2  0\n 36 27  1  0\n 37 33  1  0\n 38 35  1  0\n 37 36  2  0\n 38 34  2  0\nM  END\n> <chembl_id>\nCHEMBL7226\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C28H38N4O5S/c1-19(2)16-23(26(34)31-24(27(35)36)17-20-10-6-4-7-11-20)30-25(33)22(14-15-38-3)32-28(37)29-18-21-12-8-5-9-13-21/h4-13,19,22-24H,14-18H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)/t22-,23-,24-/m0/s1', 'standard_inchi_key': 'MCERWXAJGGYGRM-HJOGWXRNSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].D.A.D.E.[X201].L.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL428184'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].D.A.D.E.[X201].L.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL428184', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL428184', 'molecule_chembl_id': 'CHEMBL428184', 'parent_chembl_id': 'CHEMBL428184'}, 'molecule_properties': {'alogp': '-3.26', 'aromatic_rings': 1, 'cx_logd': '-18.88', 'cx_logp': '-2.94', 'cx_most_apka': '2.07', 'cx_most_bpka': None, 'full_molformula': 'C36H48FN7O18', 'full_mwt': '885.81', 'hba': 13, 'hba_lipinski': 25, 'hbd': 12, 'hbd_lipinski': 13, 'heavy_atoms': 62, 'molecular_species': 'ACID', 'mw_freebase': '885.81', 'mw_monoisotopic': '885.3040', 'np_likeness_score': '0.01', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 3, 'psa': '413.42', 'qed_weighted': '0.04', 'ro3_pass': 'N', 'rtb': 27}, 'molecule_structures': {'canonical_smiles': 'CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OC(F)(C(=O)O)C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O', 'molfile': '\n     RDKit          2D\n\n 62 62  0  0  1  0  0  0  0  0999 V2000\n    6.2042   -3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4167   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2042   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6292   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5292   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3167   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4917   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9292   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0167   -7.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2292   -7.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3292   -6.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7167   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -6.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9042   -6.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5042   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7167   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5042   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9292   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0292   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2167   -4.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7292   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1958   -7.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8167   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4167   -5.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2042   -5.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6042   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1958   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5292   -9.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2042   -2.3917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2042   -8.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6292   -8.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4167   -8.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5542   -7.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3167   -6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9292   -5.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6417   -3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7792   -3.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7292   -6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0292   -8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9042   -6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5167   -8.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2292   -9.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8167   -8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9167   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4417   -7.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5292   -8.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3167   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4917   -1.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9167   -1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4167   -4.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2042   -4.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8167   -9.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6167   -4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9167   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3167   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6167   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7292   -8.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9208   -8.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6042   -8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7292   -9.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4417   -8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 13  1  0\n  3 14  1  0\n  4 18  1  0\n  5 10  1  0\n  6  9  1  0\n  7  1  1  0\n  8  1  1  0\n  9 12  1  0\n 10 18  1  0\n 11  4  1  0\n 12  2  1  0\n 13 23  1  0\n 14 26  1  0\n 15  3  1  0\n 12 16  1  1\n 15 17  1  1\n 18 35  1  1\n 19 11  1  0\n 20  1  1  0\n 21 19  1  0\n 22 15  1  0\n 23  5  1  0\n 24 16  1  0\n 25 17  1  0\n 26  6  1  0\n 27 22  1  0\n 28 47  1  0\n 29  1  1  0\n 30  3  2  0\n 31  4  2  0\n 32  2  2  0\n 33  5  2  0\n 34  6  2  0\n 35 48  1  0\n 36  8  2  0\n 37  7  2  0\n 38 21  2  0\n 19 39  1  6\n 40 24  2  0\n 41 25  2  0\n 42 27  2  0\n 43 28  2  0\n 23 44  1  6\n 45 20  1  0\n 46 21  1  0\n 47 44  1  0\n 48 57  1  0\n 49  7  1  0\n 50  8  1  0\n 51 24  1  0\n 52 25  1  0\n 53 28  1  0\n 54 45  2  0\n 55 45  1  0\n 56 54  1  0\n 57 55  2  0\n 58 39  1  0\n 59 27  1  0\n 26 60  1  6\n 61 58  1  0\n 62 58  1  0\n 56 48  2  0\nM  END\n> <chembl_id>\nCHEMBL428184\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C36H48FN7O18/c1-15(2)11-21(28(38)52)42-32(56)22(12-18-5-7-19(8-6-18)62-36(37,34(58)59)35(60)61)44-30(54)20(9-10-25(46)47)41-33(57)24(14-27(50)51)43-29(53)16(3)39-31(55)23(13-26(48)49)40-17(4)45/h5-8,15-16,20-24H,9-14H2,1-4H3,(H2,38,52)(H,39,55)(H,40,45)(H,41,57)(H,42,56)(H,43,53)(H,44,54)(H,46,47)(H,48,49)(H,50,51)(H,58,59)(H,60,61)/t16-,20-,21-,22-,23-,24-/m0/s1', 'standard_inchi_key': 'GTSFXJVKJVNAQE-HHGQUTBBSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].D.[X699].V.P.M.L.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL7957'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].D.[X699].V.P.M.L.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL7957', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL7957', 'molecule_chembl_id': 'CHEMBL7957', 'parent_chembl_id': 'CHEMBL7957'}, 'molecule_properties': {'alogp': '-1.00', 'aromatic_rings': 1, 'cx_logd': '-9.67', 'cx_logp': '-0.85', 'cx_most_apka': '2.32', 'cx_most_bpka': None, 'full_molformula': 'C39H57N7O14S', 'full_mwt': '879.99', 'hba': 12, 'hba_lipinski': 21, 'hbd': 9, 'hbd_lipinski': 10, 'heavy_atoms': 61, 'molecular_species': 'ACID', 'mw_freebase': '879.99', 'mw_monoisotopic': '879.3684', 'np_likeness_score': '-0.18', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 3, 'psa': '330.03', 'qed_weighted': '0.05', 'ro3_pass': 'N', 'rtb': 25}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O', 'molfile': '\n     RDKit          2D\n\n 61 62  0  0  1  0  0  0  0  0999 V2000\n    6.5125   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9875   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4250   -6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1875   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4667   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9875   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4667   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0625   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4292   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4542   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9417   -2.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7542   -3.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5792   -2.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4292   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9042   -6.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9417   -6.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9417   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9417   -2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1500   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2750   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9042   -1.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8792   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4667   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4292   -5.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3875   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4667   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6292   -4.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9875   -2.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9042   -2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9000   -3.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4292   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9000   -7.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9375   -7.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8292   -1.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6000   -2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9875   -1.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3875   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5125   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8500   -1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5750   -5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4292   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4292   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3875   -6.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4625   -6.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4292   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4667   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1125   -1.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9417   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9042   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9417   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9042   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4625   -5.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1625   -5.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1667   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8625   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5542   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2375   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0292   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5125   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2917   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6167   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3 24  1  0\n  8  4  1  6\n  6  5  1  1\n  6  2  1  0\n  7  5  1  0\n  8  1  1  0\n  9 11  1  0\n 10 22  1  0\n 18 11  1  6\n 12  4  1  0\n 13 10  1  0\n 14  9  1  0\n 15  3  1  0\n 16  3  1  0\n 14 17  1  1\n 18  7  1  0\n 19 13  1  6\n 20 19  1  0\n 21 14  1  0\n 22 12  1  1\n 23 17  1  0\n 24 41  1  0\n 25 21  1  0\n 26  2  2  0\n 27  4  2  0\n 28  7  2  0\n 29  9  2  0\n 30 10  2  0\n 18 31  1  0\n 32 15  2  0\n 33 16  2  0\n 34 20  2  0\n 19 35  1  0\n 36 23  2  0\n 37 25  2  0\n  6 38  1  0\n 39 20  1  0\n 40  1  1  0\n 41 49  2  0\n 42 31  1  0\n 43 15  1  0\n 44 16  1  0\n 22 45  1  0\n 46 23  1  0\n 47 56  1  0\n 48 50  2  0\n 49 51  1  0\n 50 42  1  0\n 51 42  2  0\n  8 52  1  0\n 53 40  1  0\n 54 35  1  0\n 55 25  1  0\n 56 45  1  0\n 57 47  1  0\n 58 38  1  0\n 59 38  1  0\n 60 54  1  0\n 61 54  1  0\n 53 52  1  0\n 48 41  1  0\nM  END\n> <chembl_id>\nCHEMBL7957\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C39H57N7O14S/c1-19(2)16-25(32(40)50)43-33(51)24(13-15-61-6)42-36(54)28-8-7-14-46(28)37(55)30(20(3)4)45-35(53)26(44-34(52)27(18-29(48)49)41-21(5)47)17-22-9-11-23(12-10-22)60-31(38(56)57)39(58)59/h9-12,19-20,24-28,30-31H,7-8,13-18H2,1-6H3,(H2,40,50)(H,41,47)(H,42,54)(H,43,51)(H,44,52)(H,45,53)(H,48,49)(H,56,57)(H,58,59)/t24-,25-,26-,27-,28-,30-/m0/s1', 'standard_inchi_key': 'XPASOGHYDSTHJQ-YUGXLDDKSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].D.[X127].V.P.M.L.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL7519'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].D.[X127].V.P.M.L.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL7519', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL7519', 'molecule_chembl_id': 'CHEMBL7519', 'parent_chembl_id': 'CHEMBL7519'}, 'molecule_properties': {'alogp': '-0.45', 'aromatic_rings': 1, 'cx_logd': '-7.40', 'cx_logp': '-1.13', 'cx_most_apka': '1.79', 'cx_most_bpka': None, 'full_molformula': 'C36H56N7O13PS', 'full_mwt': '857.92', 'hba': 11, 'hba_lipinski': 20, 'hbd': 9, 'hbd_lipinski': 10, 'heavy_atoms': 58, 'molecular_species': 'ACID', 'mw_freebase': '857.92', 'mw_monoisotopic': '857.3394', 'np_likeness_score': '-0.07', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 3, 'psa': '312.96', 'qed_weighted': '0.06', 'ro3_pass': 'N', 'rtb': 23}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O', 'molfile': '\n     RDKit          2D\n\n 58 59  0  0  1  0  0  0  0  0999 V2000\n    2.9167   -4.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3917   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5917   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8750   -2.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8292   -5.3500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3917   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8750   -2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4667   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8292   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8542   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3542   -1.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1625   -3.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9792   -1.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8292   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3542   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3542   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5542   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6792   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3125   -0.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2875   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8750   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2083   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8750   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8292   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8250   -5.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0417   -3.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3917   -2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3125   -1.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3042   -2.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8292   -2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2292   -0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0042   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3917   -0.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2083   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2292   -5.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4292   -5.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9167   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2542   -0.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9792   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8292   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8292   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8417   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8750   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5167   -1.1500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3125   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3542   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3125   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3542   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8667   -4.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5667   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5750   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7333   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9667   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6417   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9167   -2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4375   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0250   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7000   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  8  3  1  6\n  6  4  1  1\n  5 24  1  0\n  6  2  1  0\n  7  4  1  0\n  8  1  1  0\n  9 11  1  0\n 10 20  1  0\n 16 11  1  6\n 12  3  1  0\n 13 10  1  0\n 14  9  1  0\n 14 15  1  1\n 16  7  1  0\n 17 13  1  6\n 18 17  1  0\n 19 14  1  0\n 20 12  1  1\n 21 15  1  0\n 22 19  1  0\n 23  2  2  0\n 24 40  1  0\n 25  5  2  0\n 26  3  2  0\n 27  7  2  0\n 28  9  2  0\n 29 10  2  0\n 16 30  1  0\n 31 18  2  0\n 17 32  1  0\n 33 21  2  0\n 34 22  2  0\n 35  5  1  0\n 36  5  1  0\n  6 37  1  0\n 38 18  1  0\n 39  1  1  0\n 40 48  1  0\n 41 30  1  0\n 20 42  1  0\n 43 21  1  0\n 44 53  1  0\n 45 41  2  0\n 46 41  1  0\n 47 45  1  0\n 48 46  2  0\n  8 49  1  0\n 50 39  1  0\n 51 32  1  0\n 52 22  1  0\n 53 42  1  0\n 54 44  1  0\n 55 37  1  0\n 56 37  1  0\n 57 51  1  0\n 58 51  1  0\n 49 50  1  0\n 47 40  2  0\nM  END\n> <chembl_id>\nCHEMBL7519\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C36H56N7O13PS/c1-19(2)16-25(31(37)47)40-32(48)24(13-15-58-6)39-35(51)28-8-7-14-43(28)36(52)30(20(3)4)42-34(50)26(41-33(49)27(18-29(45)46)38-21(5)44)17-22-9-11-23(12-10-22)56-57(53,54)55/h9-12,19-20,24-28,30H,7-8,13-18H2,1-6H3,(H2,37,47)(H,38,44)(H,39,51)(H,40,48)(H,41,49)(H,42,50)(H,45,46)(H2,53,54,55)/t24-,25-,26-,27-,28-,30-/m0/s1', 'standard_inchi_key': 'OAXSBUYJZBCOAD-YUGXLDDKSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].D.[X201].V.P.M.L.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL428835'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].D.[X201].V.P.M.L.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL428835', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL428835', 'molecule_chembl_id': 'CHEMBL428835', 'parent_chembl_id': 'CHEMBL428835'}, 'molecule_properties': {'alogp': '-0.71', 'aromatic_rings': 1, 'cx_logd': '-9.66', 'cx_logp': '-0.13', 'cx_most_apka': '2.08', 'cx_most_bpka': None, 'full_molformula': 'C39H56FN7O14S', 'full_mwt': '897.98', 'hba': 12, 'hba_lipinski': 21, 'hbd': 9, 'hbd_lipinski': 10, 'heavy_atoms': 62, 'molecular_species': 'ACID', 'mw_freebase': '897.98', 'mw_monoisotopic': '897.3590', 'np_likeness_score': '-0.27', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 3, 'psa': '330.03', 'qed_weighted': '0.05', 'ro3_pass': 'N', 'rtb': 25}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OC(F)(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O', 'molfile': '\n     RDKit          2D\n\n 62 63  0  0  1  0  0  0  0  0999 V2000\n    2.1292   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2250   -3.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7000   -3.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9000   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1792   -2.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7000   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1792   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7750   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1417   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1667   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6167   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6542   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6542   -0.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4667   -2.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2917   -0.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1417    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6542    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6542   -1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8625   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1417   -3.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9875   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6167    0.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5917   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1792    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1000    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1792   -3.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3417   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1292   -5.1125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7000   -1.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6167   -0.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6125   -1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1417   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6500   -5.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6125   -5.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5417    0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3125   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7000    0.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1000   -0.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2250   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1417   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5625    0.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2875   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1417   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1750   -4.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1000   -4.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1417   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1792   -0.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8250   -0.3042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6167   -3.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6542   -3.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6167   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6542   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1750   -3.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8750   -4.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8792   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5750    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2667   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9500    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2250   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7417   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3292   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0042   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0\n  3  6  1  0\n  8  4  1  6\n  5  7  1  0\n  6  5  1  1\n  7 18  1  0\n  8  2  1  0\n  9 13  1  0\n 10 23  1  0\n 11  1  1  0\n 12  1  1  0\n 18 13  1  6\n 14  4  1  0\n 15 10  1  0\n 16  9  1  0\n 16 17  1  1\n 18 32  1  0\n 19 15  1  6\n 20  1  1  0\n 21 19  1  0\n 22 16  1  0\n 23 14  1  1\n 24 17  1  0\n 25 22  1  0\n 26  3  2  0\n 27  4  2  0\n 28  1  1  0\n 29  7  2  0\n 30  9  2  0\n 31 10  2  0\n 32 43  1  0\n 33 12  2  0\n 34 11  2  0\n 35 21  2  0\n 19 36  1  0\n 37 24  2  0\n 38 25  2  0\n  6 39  1  0\n 40 20  1  0\n 41 21  1  0\n 42  2  1  0\n 43 52  1  0\n 44 12  1  0\n 45 11  1  0\n 23 46  1  0\n 47 24  1  0\n 48 57  1  0\n 49 40  2  0\n 50 40  1  0\n 51 49  1  0\n 52 50  2  0\n  8 53  1  0\n 54 42  1  0\n 55 36  1  0\n 56 25  1  0\n 57 46  1  0\n 58 48  1  0\n 59 39  1  0\n 60 39  1  0\n 61 55  1  0\n 62 55  1  0\n 51 43  2  0\n 54 53  1  0\nM  END\n> <chembl_id>\nCHEMBL428835\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C39H56FN7O14S/c1-19(2)16-25(31(41)51)44-32(52)24(13-15-62-6)43-35(55)28-8-7-14-47(28)36(56)30(20(3)4)46-34(54)26(45-33(53)27(18-29(49)50)42-21(5)48)17-22-9-11-23(12-10-22)61-39(40,37(57)58)38(59)60/h9-12,19-20,24-28,30H,7-8,13-18H2,1-6H3,(H2,41,51)(H,42,48)(H,43,55)(H,44,52)(H,45,53)(H,46,54)(H,49,50)(H,57,58)(H,59,60)/t24-,25-,26-,27-,28-,30-/m0/s1', 'standard_inchi_key': 'SXPKJPDBMSTBFQ-YUGXLDDKSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].D.A.D.E.[X699].L.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL8284'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].D.A.D.E.[X699].L.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL8284', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL8284', 'molecule_chembl_id': 'CHEMBL8284', 'parent_chembl_id': 'CHEMBL8284'}, 'molecule_properties': {'alogp': '-3.56', 'aromatic_rings': 1, 'cx_logd': '-18.90', 'cx_logp': '-3.66', 'cx_most_apka': '2.30', 'cx_most_bpka': None, 'full_molformula': 'C36H49N7O18', 'full_mwt': '867.82', 'hba': 13, 'hba_lipinski': 25, 'hbd': 12, 'hbd_lipinski': 13, 'heavy_atoms': 61, 'molecular_species': 'ACID', 'mw_freebase': '867.82', 'mw_monoisotopic': '867.3134', 'np_likeness_score': '0.11', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 3, 'psa': '413.42', 'qed_weighted': '0.04', 'ro3_pass': 'N', 'rtb': 27}, 'molecule_structures': {'canonical_smiles': 'CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O', 'molfile': '\n     RDKit          2D\n\n 61 61  0  0  1  0  0  0  0  0999 V2000\n    6.2042   -3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4167   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2042   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6292   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5292   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3167   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0167   -7.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2292   -7.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3292   -6.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7167   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -6.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9042   -6.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5042   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7167   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4917   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9292   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5042   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9292   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0292   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7292   -6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1958   -7.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8167   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2042   -5.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4167   -5.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2167   -4.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6042   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1958   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5292   -9.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4167   -8.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2042   -8.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6292   -8.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3167   -6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5542   -7.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9292   -5.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7792   -3.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6417   -3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7292   -6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0292   -8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9042   -6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1167   -6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5167   -8.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2292   -9.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8167   -8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4417   -7.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9167   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5292   -8.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3167   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4917   -1.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9167   -1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2042   -4.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4167   -4.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8167   -9.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9167   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6167   -4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6167   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3167   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7292   -8.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9208   -8.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6042   -8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4417   -8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7292   -9.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 11  1  0\n  3 12  1  0\n  4 18  1  0\n  5  8  1  0\n  6  7  1  0\n  7 10  1  0\n  8 18  1  0\n  9  4  1  0\n 10  2  1  0\n 11 22  1  0\n 12 26  1  0\n 13  3  1  0\n 10 14  1  1\n 15  1  1  0\n 16  1  1  0\n 13 17  1  1\n 18 34  1  1\n 19  9  1  0\n 20 19  1  0\n 21 13  1  0\n 22  5  1  0\n 23 17  1  0\n 24 14  1  0\n 25  1  1  0\n 26  6  1  0\n 27 21  1  0\n 28 46  1  0\n 29  2  2  0\n 30  3  2  0\n 31  4  2  0\n 32  6  2  0\n 33  5  2  0\n 34 47  1  0\n 35 15  2  0\n 36 16  2  0\n 37 20  2  0\n 19 38  1  6\n 39 23  2  0\n 40 24  2  0\n 41 27  2  0\n 42 28  2  0\n 22 43  1  6\n 44 20  1  0\n 45 25  1  0\n 46 43  1  0\n 47 56  2  0\n 48 15  1  0\n 49 16  1  0\n 50 23  1  0\n 51 24  1  0\n 52 28  1  0\n 53 45  1  0\n 54 45  2  0\n 55 53  2  0\n 56 54  1  0\n 57 38  1  0\n 58 27  1  0\n 26 59  1  6\n 60 57  1  0\n 61 57  1  0\n 55 47  1  0\nM  END\n> <chembl_id>\nCHEMBL8284\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C36H49N7O18/c1-15(2)11-21(29(37)51)41-33(55)22(12-18-5-7-19(8-6-18)61-28(35(57)58)36(59)60)43-31(53)20(9-10-25(45)46)40-34(56)24(14-27(49)50)42-30(52)16(3)38-32(54)23(13-26(47)48)39-17(4)44/h5-8,15-16,20-24,28H,9-14H2,1-4H3,(H2,37,51)(H,38,54)(H,39,44)(H,40,56)(H,41,55)(H,42,52)(H,43,53)(H,45,46)(H,47,48)(H,49,50)(H,57,58)(H,59,60)/t16-,20-,21-,22-,23-,24-/m0/s1', 'standard_inchi_key': 'SLHOPCQRHOGDFP-HHGQUTBBSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[Me_Phg].P.R}$$$$', 'molecule_chembl_id': 'CHEMBL8108'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[Me_Phg].P.R}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL8108', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL8108', 'molecule_chembl_id': 'CHEMBL8108', 'parent_chembl_id': 'CHEMBL8108'}, 'molecule_properties': {'alogp': '-0.44', 'aromatic_rings': 1, 'cx_logd': '-2.65', 'cx_logp': '-2.21', 'cx_most_apka': '3.83', 'cx_most_bpka': '11.27', 'full_molformula': 'C20H30N6O4', 'full_mwt': '418.50', 'hba': 5, 'hba_lipinski': 10, 'hbd': 5, 'hbd_lipinski': 7, 'heavy_atoms': 30, 'molecular_species': 'ZWITTERION', 'mw_freebase': '418.50', 'mw_monoisotopic': '418.2329', 'np_likeness_score': '0.07', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 0, 'psa': '163.14', 'qed_weighted': '0.20', 'ro3_pass': 'N', 'rtb': 10}, 'molecule_structures': {'canonical_smiles': 'CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1ccccc1', 'molfile': '\n     RDKit          2D\n\n 30 31  0  0  1  0  0  0  0  0999 V2000\n    3.1417   -5.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4042   -5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5167   -5.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9667   -6.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3292   -5.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2167   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6917   -5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8792   -4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7167   -6.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7792   -0.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2667   -4.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9417   -5.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9042   -4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4792   -2.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6167   -4.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4167   -1.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8042   -6.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2417   -4.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1417   -6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4167   -7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6292   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7167   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6542   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9292   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9292   -4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1792   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2042   -2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2667   -3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0167   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  4  3  1  6\n  4  1  1  0\n  5  3  1  0\n  6  2  1  0\n  7 15  2  0\n  8  9  1  0\n  9  5  1  1\n 10  2  2  0\n 11  7  1  0\n 12  3  2  0\n 13  8  2  0\n  6 14  1  0\n 15 25  1  0\n  6 16  1  1\n 17  7  1  0\n 18  1  1  0\n 19  8  1  0\n  4 20  1  0\n 21 18  1  0\n  9 22  1  0\n 23 14  2  0\n 24 14  1  0\n 25 27  1  0\n 26 16  1  0\n 27 22  1  0\n 28 24  2  0\n 29 23  1  0\n 30 28  1  0\n 20 21  1  0\n 30 29  2  0\nM  END\n> <chembl_id>\nCHEMBL8108\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C20H30N6O4/c1-23-16(13-7-3-2-4-8-13)18(28)26-12-6-10-15(26)17(27)25-14(19(29)30)9-5-11-24-20(21)22/h2-4,7-8,14-16,23H,5-6,9-12H2,1H3,(H,25,27)(H,29,30)(H4,21,22,24)/t14-,15-,16-/m0/s1', 'standard_inchi_key': 'CJUOBXSVMSLLKV-JYJNAYRXSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{F.P.S.K.P}$$$$', 'molecule_chembl_id': 'CHEMBL8072'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{F.P.S.K.P}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL8072', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL8072', 'molecule_chembl_id': 'CHEMBL8072', 'parent_chembl_id': 'CHEMBL8072'}, 'molecule_properties': {'alogp': '-1.29', 'aromatic_rings': 1, 'cx_logd': '-4.44', 'cx_logp': '-4.01', 'cx_most_apka': '3.51', 'cx_most_bpka': '10.20', 'full_molformula': 'C28H42N6O7', 'full_mwt': '574.68', 'hba': 8, 'hba_lipinski': 13, 'hbd': 6, 'hbd_lipinski': 8, 'heavy_atoms': 41, 'molecular_species': 'ZWITTERION', 'mw_freebase': '574.68', 'mw_monoisotopic': '574.3115', 'np_likeness_score': '0.11', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '208.39', 'qed_weighted': '0.15', 'ro3_pass': 'N', 'rtb': 14}, 'molecule_structures': {'canonical_smiles': 'NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O', 'molfile': '\n     RDKit          2D\n\n 41 43  0  0  1  0  0  0  0  0999 V2000\n   -2.8333   -9.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6167   -8.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9042   -8.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6583   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3625   -8.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7667   -8.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1250   -8.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7083   -8.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4417   -8.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0542   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4792   -8.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1917   -8.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9292   -8.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.0833   -9.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9042   -9.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.0500   -8.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2500   -9.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7625   -7.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6875  -10.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5917   -9.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.4583   -8.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3625   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.9083   -9.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7500   -8.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9083  -11.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1125   -9.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6625   -4.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3208   -7.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7000   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5708   -9.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0292   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1458   -7.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4042   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4500   -5.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.3333  -11.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.7083  -11.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8167   -6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0292   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.9208  -12.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.5458  -12.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.3458  -12.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0\n  3 12  1  0\n  4  1  1  0\n  7  5  1  1\n  6 10  1  0\n  7  1  1  0\n  8  5  1  0\n  9  2  1  0\n 10  8  1  6\n 11  6  1  0\n 12 11  1  1\n  9 13  1  1\n 14  4  1  0\n 15  3  2  0\n 16  4  2  0\n 17  5  2  0\n 18  6  2  0\n 14 19  1  0\n 20 13  2  0\n 21  1  1  0\n 22  2  1  0\n 14 23  1  6\n 24 13  1  0\n 25 19  1  0\n 10 26  1  0\n 27 34  1  0\n  7 28  1  0\n  9 29  1  0\n 30 26  1  0\n 31 22  1  0\n 32 21  1  0\n 12 33  1  0\n 34 38  1  0\n 35 25  1  0\n 36 25  2  0\n 37 33  1  0\n 38 37  1  0\n 39 36  1  0\n 40 35  2  0\n 41 39  2  0\n 28 32  1  0\n 41 40  1  0\n 29 31  1  0\nM  END\n> <chembl_id>\nCHEMBL8072\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C28H42N6O7/c29-13-5-4-10-20(27(39)34-15-7-12-23(34)28(40)41)31-24(36)21(17-35)32-25(37)22-11-6-14-33(22)26(38)19(30)16-18-8-2-1-3-9-18/h1-3,8-9,19-23,35H,4-7,10-17,29-30H2,(H,31,36)(H,32,37)(H,40,41)/t19-,20-,21-,22-,23-/m0/s1', 'standard_inchi_key': 'FZARTGVLISXYBP-VUBDRERZSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{S.A.L.R.H.Y.I.N.L.I.T.R.Q.R.Y}$$$$', 'molecule_chembl_id': 'CHEMBL428276'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{S.A.L.R.H.Y.I.N.L.I.T.R.Q.R.Y}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL428276', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL428276', 'molecule_chembl_id': 'CHEMBL428276', 'parent_chembl_id': 'CHEMBL428276'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C85H138N28O22', 'full_mwt': '1904.21', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1904.21', 'mw_monoisotopic': '1903.0540', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC', 'molfile': '\n     RDKit          2D\n\n135137  0  0  1  0  0  0  0  0999 V2000\n   14.2875  -17.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2875  -18.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9875  -16.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9875  -15.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4958   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0  0  0  0  0\n   12.7250   -7.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6458   -7.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3542  -17.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6583   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  1  3  1  1\n  4  3  1  0\n  5 19  1  0\n 26  6  1  1\n 21  7  1  6\n  8  7  1  0\n  9  6  1  0\n 10 30  1  0\n 11 23  1  0\n 12 24  1  0\n 13 31  1  0\n 14 46  1  0\n 15 25  1  0\n 16 22  1  0\n 17 52  1  0\n 18 50  1  0\n 28 19  1  6\n 20  2  1  0\n 21  4  1  0\n 22 33  1  0\n 36 23  1  1\n 24 35  1  0\n 25 37  1  0\n 26  5  1  0\n 27 17  1  0\n 28 11  1  0\n 29 18  1  0\n 30 51  1  0\n 31 53  1  0\n 32 14  1  0\n 33 12  1  0\n 34 28  1  0\n 35  9  1  0\n 36  8  1  0\n 37 13  1  0\n 38 59  1  0\n 39 85  2  0\n 40 84  2  0\n 41 83  2  0\n 42 27  1  6\n 43 42  1  0\n 44 10  1  0\n 45 47  1  0\n 46 29  1  1\n 33 47  1  6\n 48 34  1  0\n 49 45  1  0\n 50 20  1  6\n 51 15  1  0\n 52 32  1  6\n 53 16  1  0\n 54 49  2  0\n 55 93  1  0\n 56 41  1  0\n 57 39  1  0\n 58 40  1  0\n 59 45  2  0\n 60  2  2  0\n 61  4  2  0\n 62  5  2  0\n 63  8  2  0\n 64  9  2  0\n 65 10  2  0\n 66 11  2  0\n 67 13  2  0\n 68 12  2  0\n 69 15  2  0\n 70 17  2  0\n 71 18  2  0\n 72 16  2  0\n 73 14  2  0\n 35 74  1  6\n 75 42  1  0\n 76 43  2  0\n 37 77  1  1\n 78 36  1  0\n 79  1  1  0\n 80 48  2  0\n 81 55  2  0\n 82 46  1  0\n 83119  1  0\n 84121  1  0\n 85120  1  0\n 86 41  1  0\n 87 39  1  0\n 88 40  1  0\n 44 89  1  6\n 90 21  1  0\n 91 26  1  0\n 92 48  1  0\n 93 82  1  0\n 94 55  1  0\n 95 74  1  0\n 96 75  1  0\n 97 43  1  0\n 98107  1  0\n 99104  1  0\n100 96  1  0\n101 95  1  0\n102 96  2  0\n103 95  2  0\n104101  2  0\n105102  1  0\n106103  1  0\n107100  2  0\n108 79  1  0\n109 44  1  0\n110 98  1  0\n111 99  1  0\n112109  1  0\n113 78  1  0\n114 77  1  0\n 53115  1  1\n116 52  1  0\n117 50  1  0\n 51118  1  6\n119128  1  0\n120127  1  0\n121129  1  0\n122 91  1  0\n123 90  1  0\n 79124  1  1\n 91125  1  6\n 90126  1  6\n127116  1  0\n128117  1  0\n129115  1  0\n130114  1  0\n131114  1  0\n132113  1  0\n133113  1  0\n134123  1  0\n135122  1  0\n 98105  2  0\n 99106  2  0\n 54 38  1  0\nM  END\n> <chembl_id>\nCHEMBL428276\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C85H138N28O22/c1-11-43(7)65(111-78(130)59(34-47-19-23-50(116)24-20-47)107-75(127)60(36-49-38-95-40-99-49)108-71(123)53(16-13-29-96-83(89)90)102-74(126)57(32-41(3)4)105-68(120)45(9)100-69(121)52(86)39-114)79(131)109-61(37-64(88)119)76(128)106-58(33-42(5)6)77(129)112-66(44(8)12-2)80(132)113-67(46(10)115)81(133)104-55(18-15-31-98-85(93)94)70(122)103-56(27-28-63(87)118)73(125)101-54(17-14-30-97-84(91)92)72(124)110-62(82(134)135)35-48-21-25-51(117)26-22-48/h19-26,38,40-46,52-62,65-67,114-117H,11-18,27-37,39,86H2,1-10H3,(H2,87,118)(H2,88,119)(H,95,99)(H,100,121)(H,101,125)(H,102,126)(H,103,122)(H,104,133)(H,105,120)(H,106,128)(H,107,127)(H,108,123)(H,109,131)(H,110,124)(H,111,130)(H,112,129)(H,113,132)(H,134,135)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t43-,44-,45-,46+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67-/m0/s1', 'standard_inchi_key': 'RJIICOGGNWIKON-PIJSUOSGSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{I.N.L.I.T.R.Q.R.Y}$$$$', 'molecule_chembl_id': 'CHEMBL216785'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{I.N.L.I.T.R.Q.R.Y}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL216785', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL216785', 'molecule_chembl_id': 'CHEMBL216785', 'parent_chembl_id': 'CHEMBL216785'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C52H89N17O14', 'full_mwt': '1176.39', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1176.39', 'mw_monoisotopic': '1175.6775', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC', 'molfile': '\n     RDKit          2D\n\n 83 83  0  0  1  0  0  0  0  0999 V2000\n   10.3708  -16.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -15.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6667  -17.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6667  -18.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9625  -21.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   18.1500  -28.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2583  -21.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.5542  -25.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4833   -8.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8875   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -12.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.8500  -27.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -14.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9625  -19.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.5542  -24.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8917   -3.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   16.8500  -26.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -10.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1833   -7.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   18.1542  -25.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2583  -23.2875    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0  0  0  0  0  0  0\n   11.6750  -12.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7875   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9167  -26.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.9958  -26.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.3042  -16.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.4792  -32.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  1  3  1  1\n  4  3  1  0\n 14  5  1  6\n  6 12  1  0\n  7  5  1  0\n  8 15  1  0\n  9 26  1  0\n 10 29  1  0\n 11 28  1  0\n 17 12  1  6\n 13  2  1  0\n 14  4  1  0\n 21 15  1  1\n 16 10  1  0\n 17  8  1  0\n 18 11  1  0\n 19  9  1  0\n 20 17  1  0\n 21  7  1  0\n 22 50  2  0\n 23 49  2  0\n 24 16  1  6\n 25 24  1  0\n 26 18  1  1\n 27 20  1  0\n 28 13  1  6\n 29 19  1  6\n 30  6  1  0\n 31 55  1  0\n 32 22  1  0\n 33 23  1  0\n 34  2  2  0\n 35  4  2  0\n 36  6  2  0\n 37  7  2  0\n 38  8  2  0\n 39  9  2  0\n 40 11  2  0\n 41 10  2  0\n 42 24  1  0\n 43 25  2  0\n 44 21  1  0\n 45  1  1  0\n 46 27  2  0\n 47 31  2  0\n 48 26  1  0\n 49 71  1  0\n 50 72  1  0\n 51 23  1  0\n 52 22  1  0\n 53 14  1  0\n 54 27  1  0\n 55 48  1  0\n 56 31  1  0\n 57 42  1  0\n 30 58  1  6\n 59 25  1  0\n 60 30  1  0\n 61 65  1  0\n 62 57  1  0\n 63 57  2  0\n 64 63  1  0\n 65 62  2  0\n 66 45  1  0\n 67 61  1  0\n 68 44  1  0\n 69 29  1  0\n 70 28  1  0\n 71 79  1  0\n 72 78  1  0\n 73 53  1  0\n 45 74  1  1\n 75 60  1  0\n 53 76  1  6\n 60 77  1  1\n 78 70  1  0\n 79 69  1  0\n 80 68  1  0\n 81 68  1  0\n 82 73  1  0\n 83 75  1  0\n 61 64  2  0\nM  END\n> <chembl_id>\nCHEMBL216785\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C52H89N17O14/c1-8-26(5)39(55)47(79)66-35(24-38(54)73)45(77)65-34(22-25(3)4)46(78)68-40(27(6)9-2)48(80)69-41(28(7)70)49(81)64-32(13-11-21-61-52(58)59)42(74)63-33(18-19-37(53)72)44(76)62-31(12-10-20-60-51(56)57)43(75)67-36(50(82)83)23-29-14-16-30(71)17-15-29/h14-17,25-28,31-36,39-41,70-71H,8-13,18-24,55H2,1-7H3,(H2,53,72)(H2,54,73)(H,62,76)(H,63,74)(H,64,81)(H,65,77)(H,66,79)(H,67,75)(H,68,78)(H,69,80)(H,82,83)(H4,56,57,60)(H4,58,59,61)/t26-,27-,28+,31-,32-,33-,34-,35-,36-,39-,40-,41-/m0/s1', 'standard_inchi_key': 'VNAYFCVHAPXSTF-KADOGWJTSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.P.F.[dP].[am]}$$$$', 'molecule_chembl_id': 'CHEMBL267708'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.P.F.[dP].[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL267708', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL267708', 'molecule_chembl_id': 'CHEMBL267708', 'parent_chembl_id': 'CHEMBL267708'}, 'molecule_properties': {'alogp': '0.46', 'aromatic_rings': 2, 'cx_logd': '0.06', 'cx_logp': '0.42', 'cx_most_apka': '9.50', 'cx_most_bpka': '7.72', 'full_molformula': 'C28H35N5O5', 'full_mwt': '521.62', 'hba': 6, 'hba_lipinski': 10, 'hbd': 4, 'hbd_lipinski': 6, 'heavy_atoms': 38, 'molecular_species': 'NEUTRAL', 'mw_freebase': '521.62', 'mw_monoisotopic': '521.2638', 'np_likeness_score': '-0.17', 'num_lipinski_ro5_violations': 2, 'num_ro5_violations': 1, 'psa': '159.06', 'qed_weighted': '0.38', 'ro3_pass': 'N', 'rtb': 9}, 'molecule_structures': {'canonical_smiles': 'NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1', 'molfile': '\n     RDKit          2D\n\n 38 41  0  0  1  0  0  0  0  0999 V2000\n    2.1417   -3.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4792   -3.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7625   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9667   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6167   -3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0417   -3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9000   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3292   -3.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2375   -3.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4042   -4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1792   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7625   -4.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5792   -1.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6167   -2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0417   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0125   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7917   -4.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1917   -4.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5917   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5667   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5667   -2.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2250   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3500   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4542   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0542   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3875   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.1750   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7333   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8125   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7875   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1333   -0.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3750   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0042   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2792   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0292   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4292   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6792   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2625   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0\n  3  6  1  0\n  4  1  1  0\n  7  5  1  6\n  6  8  1  1\n  7  1  1  0\n  8  5  1  0\n  9  2  1  0\n  9 10  1  6\n 11  4  1  0\n 12  3  2  0\n 13  4  2  0\n 14  5  2  0\n  6 15  1  0\n 11 16  1  0\n 17 10  2  0\n 18 10  1  0\n 19  1  1  0\n 20  2  1  0\n 11 21  1  1\n 22 16  1  0\n 23 27  2  0\n 24 15  1  0\n 25 22  1  0\n 26 22  2  0\n 27 26  1  0\n 28 25  2  0\n  7 29  1  0\n  9 30  1  0\n 31 23  1  0\n 32 20  1  0\n 33 19  1  0\n 34 24  2  0\n 35 24  1  0\n 36 35  2  0\n 37 34  1  0\n 38 36  1  0\n 29 33  1  0\n 23 28  1  0\n 32 30  1  0\n 38 37  2  0\nM  END\n> <chembl_id>\nCHEMBL267708\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23+,24-/m0/s1', 'standard_inchi_key': 'LSQXZIUREIDSHZ-XQUALCHDSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 1, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': 'ENKEPHALIN', 'helm_notation': 'PEPTIDE1{Y.G.G.F.L}$$$$', 'molecule_chembl_id': 'CHEMBL8234'}, 'black_box_warning': 0, 'chebi_par_id': 89656, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [{'xref_id': '50112423', 'xref_name': 'SID: 50112423', 'xref_src': 'PubChem'}, {'xref_id': 'Leu-enkephalin', 'xref_name': None, 'xref_src': 'Wikipedia'}], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.G.G.F.L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL8234', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL8234', 'molecule_chembl_id': 'CHEMBL8234', 'parent_chembl_id': 'CHEMBL8234'}, 'molecule_properties': {'alogp': '-0.16', 'aromatic_rings': 2, 'cx_logd': '-2.01', 'cx_logp': '-1.86', 'cx_most_apka': '4.00', 'cx_most_bpka': '7.73', 'full_molformula': 'C28H37N5O7', 'full_mwt': '555.63', 'hba': 7, 'hba_lipinski': 12, 'hbd': 7, 'hbd_lipinski': 8, 'heavy_atoms': 40, 'molecular_species': 'ACID', 'mw_freebase': '555.63', 'mw_monoisotopic': '555.2693', 'np_likeness_score': '-0.01', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '199.95', 'qed_weighted': '0.16', 'ro3_pass': 'N', 'rtb': 15}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 40 41  0  0  0  0  0  0  0  0999 V2000\n    3.3107   -9.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0246   -9.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7385  -10.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7385   -9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0246   -8.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7385   -6.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7385   -7.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4557   -8.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1687   -7.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1687   -6.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4557   -6.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8826   -6.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4566   -9.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1705   -9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8844   -8.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8844   -9.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5984   -9.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3164   -9.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0303  -10.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0303   -9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7443   -9.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4582   -9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1762   -8.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1762   -9.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4582  -10.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1762  -11.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1762  -10.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.8893  -10.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6023  -10.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6023  -11.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.8893  -11.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.8902   -9.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6041   -9.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3180  -10.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3180   -9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6041   -8.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3180   -7.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0361   -9.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0319   -8.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3151   -6.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  4 13  1  0\n 16 17  1  0\n 20 21  1  0\n 24 32  1  0\n 35 38  1  0\n  1  2  1  0\n  2  4  1  0\n  4  3  2  0\n  2  5  1  1\n  5  7  1  0\n  6  7  2  0\n  7  8  1  0\n  8  9  2  0\n  9 10  1  0\n 10 11  2  0\n 11  6  1  0\n 10 12  1  0\n 13 14  1  0\n 14 16  1  0\n 16 15  2  0\n 17 18  1  0\n 18 20  1  0\n 20 19  2  0\n 21 22  1  0\n 22 24  1  0\n 24 23  2  0\n 22 25  1  6\n 25 27  1  0\n 26 27  2  0\n 27 28  1  0\n 28 29  2  0\n 29 30  1  0\n 30 31  2  0\n 31 26  1  0\n 32 33  1  0\n 33 35  1  0\n 35 34  2  0\n 33 36  1  1\n 36 37  1  0\n 37 39  1  0\n 37 40  1  0\nM  END\n> <chembl_id>\nCHEMBL8234\n\n> <chembl_pref_name>\nENKEPHALIN', 'standard_inchi': 'InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1', 'standard_inchi_key': 'URLZCHNOLZSCCA-VABKMULXSA-N'}, 'molecule_synonyms': [{'molecule_synonym': 'Enkephalin', 'syn_type': 'OTHER', 'synonyms': 'Enkephalin'}, {'molecule_synonym': 'Leucine- enkephalin', 'syn_type': 'OTHER', 'synonyms': 'Leucine- enkephalin'}, {'molecule_synonym': 'Leu-enkephalin', 'syn_type': 'OTHER', 'synonyms': 'Leu-enkephalin'}], 'molecule_type': 'Protein', 'natural_product': 1, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': 'ENKEPHALIN', 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{L.R.H.Y.I.N.L.I.T.R.Q.R.Y}$$$$', 'molecule_chembl_id': 'CHEMBL410260'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{L.R.H.Y.I.N.L.I.T.R.Q.R.Y}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL410260', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL410260', 'molecule_chembl_id': 'CHEMBL410260', 'parent_chembl_id': 'CHEMBL410260'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C79H128N26O19', 'full_mwt': '1746.06', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1746.06', 'mw_monoisotopic': '1744.9849', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC', 'molfile': '\n     RDKit          2D\n\n124126  0  0  1  0  0  0  0  0999 V2000\n   14.2875  -17.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2875  -18.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9875  -16.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9875  -15.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4958   -5.2583    0.0000 C   0  0  0  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   0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8667   10.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9417   10.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7250   -7.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6458   -7.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3542  -17.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6583   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  1  3  1  1\n  4  3  1  0\n  5 17  1  0\n 23  6  1  1\n 19  7  1  6\n  8  7  1  0\n  9  6  1  0\n 10 21  1  0\n 11 22  1  0\n 12 40  1  0\n 13 20  1  0\n 14 45  1  0\n 15 44  1  0\n 16 27  1  0\n 25 17  1  6\n 18  2  1  0\n 19  4  1  0\n 20 29  1  0\n 32 21  1  1\n 22 31  1  0\n 23  5  1  0\n 24 14  1  0\n 25 10  1  0\n 26 15  1  0\n 27 46  1  0\n 28 12  1  0\n 29 11  1  0\n 30 25  1  0\n 31  9  1  0\n 32  8  1  0\n 33 53  1  0\n 34 77  2  0\n 35 76  2  0\n 36 75  2  0\n 37 24  1  6\n 38 37  1  0\n 39 41  1  0\n 40 26  1  1\n 29 41  1  6\n 42 30  1  0\n 43 39  1  0\n 44 18  1  6\n 45 28  1  6\n 46 13  1  0\n 47 43  2  0\n 48 16  1  0\n 49 84  1  0\n 50 36  1  0\n 51 34  1  0\n 52 35  1  0\n 53 39  2  0\n 54  2  2  0\n 55  4  2  0\n 56  5  2  0\n 57  8  2  0\n 58  9  2  0\n 59 10  2  0\n 60 11  2  0\n 61 16  2  0\n 62 14  2  0\n 63 15  2  0\n 64 13  2  0\n 65 12  2  0\n 31 66  1  6\n 67 37  1  0\n 68 38  2  0\n 69 32  1  0\n 70  1  1  0\n 71 42  2  0\n 72 49  2  0\n 73 48  1  0\n 74 40  1  0\n 75108  1  0\n 76110  1  0\n 77109  1  0\n 78 36  1  0\n 79 34  1  0\n 80 35  1  0\n 81 19  1  0\n 82 23  1  0\n 83 42  1  0\n 84 74  1  0\n 85 49  1  0\n 86 66  1  0\n 87 67  1  0\n 48 88  1  6\n 89 38  1  0\n 90 99  1  0\n 91 96  1  0\n 92 87  1  0\n 93 86  1  0\n 94 87  2  0\n 95 86  2  0\n 96 93  2  0\n 97 94  1  0\n 98 95  1  0\n 99 92  2  0\n100 70  1  0\n101 90  1  0\n102 91  1  0\n103 69  1  0\n104 73  1  0\n 46105  1  1\n106 45  1  0\n107 44  1  0\n108117  1  0\n109116  1  0\n110118  1  0\n111 82  1  0\n112 81  1  0\n 70113  1  1\n 82114  1  6\n 81115  1  6\n116106  1  0\n117107  1  0\n118105  1  0\n119104  1  0\n120104  1  0\n121103  1  0\n122103  1  0\n123112  1  0\n124111  1  0\n 90 97  2  0\n 91 98  2  0\n 47 33  1  0\nM  END\n> <chembl_id>\nCHEMBL410260\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C79H128N26O19/c1-10-41(7)61(103-72(119)55(33-44-18-22-47(107)23-19-44)99-69(116)56(35-46-37-89-38-93-46)100-66(113)50(15-12-28-90-77(83)84)94-64(111)49(80)31-39(3)4)73(120)101-57(36-60(82)110)70(117)98-54(32-40(5)6)71(118)104-62(42(8)11-2)74(121)105-63(43(9)106)75(122)97-52(17-14-30-92-79(87)88)65(112)96-53(26-27-59(81)109)68(115)95-51(16-13-29-91-78(85)86)67(114)102-58(76(123)124)34-45-20-24-48(108)25-21-45/h18-25,37-43,49-58,61-63,106-108H,10-17,26-36,80H2,1-9H3,(H2,81,109)(H2,82,110)(H,89,93)(H,94,111)(H,95,115)(H,96,112)(H,97,122)(H,98,117)(H,99,116)(H,100,113)(H,101,120)(H,102,114)(H,103,119)(H,104,118)(H,105,121)(H,123,124)(H4,83,84,90)(H4,85,86,91)(H4,87,88,92)/t41-,42-,43+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-,62-,63-/m0/s1', 'standard_inchi_key': 'NXSDYEOHIVPEHP-HZDRCUIISA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X1178].P.[X2577].L}$$$$', 'molecule_chembl_id': 'CHEMBL269581'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X1178].P.[X2577].L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL269581', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL269581', 'molecule_chembl_id': 'CHEMBL269581', 'parent_chembl_id': 'CHEMBL269581'}, 'molecule_properties': {'alogp': '1.74', 'aromatic_rings': 1, 'cx_logd': '0.16', 'cx_logp': '0.16', 'cx_most_apka': '3.90', 'cx_most_bpka': '9.86', 'full_molformula': 'C37H61N7O9', 'full_mwt': '747.93', 'hba': 11, 'hba_lipinski': 16, 'hbd': 8, 'hbd_lipinski': 9, 'heavy_atoms': 53, 'molecular_species': 'ZWITTERION', 'mw_freebase': '747.93', 'mw_monoisotopic': '747.4531', 'np_likeness_score': '-0.05', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 3, 'psa': '241.52', 'qed_weighted': '0.08', 'ro3_pass': 'N', 'rtb': 21}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NNCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 53 54  0  0  1  0  0  0  0  0999 V2000\n    1.7292   -6.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3000   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2750   -6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1917   -6.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4375   -7.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0375   -7.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5292   -7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7125   -6.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9875   -7.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0333   -6.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4292   -6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6917   -6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6125   -6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1750   -6.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4417   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7583   -7.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2667   -5.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2792   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1875   -5.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6750   -7.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8125   -6.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6917   -5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0125   -7.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1792   -7.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4417   -7.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4292   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7708   -8.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2417   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5292   -8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0292   -7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4792   -4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9292   -6.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0375   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4792   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2542   -5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0417   -3.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2542   -3.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0375   -4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4375   -8.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8167   -3.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4667   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6125   -5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2042   -4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4833   -9.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0583   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7583   -9.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3292   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7417   -8.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3042   -8.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3292   -4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9917   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2042   -3.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7375   -9.4500    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  6\n  5  1  1  0\n  6 10  1  0\n  7 21  1  6\n  8  3  1  0\n  9  4  1  0\n 13 10  1  1\n 11  8  1  1\n 12  9  1  1\n 13  2  1  0\n 14 11  1  0\n 15 12  1  0\n 16  6  1  0\n 17  2  2  0\n 18  3  2  0\n 19  4  2  0\n 20  6  2  0\n 21 23  1  0\n 12 22  1  0\n 23 28  1  0\n 24 14  2  0\n 25 15  2  0\n 11 26  1  0\n 27 16  1  0\n 28 15  1  0\n  7 29  1  0\n 30  1  1  0\n 31 22  1  0\n 32 14  1  0\n 33 38  1  0\n 34 31  2  0\n 35 31  1  0\n 36 47  1  0\n 37 34  1  0\n 38 35  2  0\n  5 39  1  0\n 40 33  1  0\n 41 30  1  0\n 13 42  1  0\n 43 26  1  0\n 44 27  1  0\n 45 27  1  0\n 46 27  1  0\n 47 50  1  0\n 48 29  1  0\n 29 49  1  1\n 50 42  1  0\n 51 43  1  0\n 52 43  1  0\n 53 48  1  0\n 39 41  1  0\n 37 33  2  0\nM  END\n> <chembl_id>\nCHEMBL269581\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C37H61N7O9/c1-8-23(4)31(33(48)41-28(35(50)51)19-22(2)3)43-39-21-30(46)27(20-24-13-15-25(45)16-14-24)40-32(47)29-12-10-18-44(29)34(49)26(11-9-17-38)42-36(52)53-37(5,6)7/h13-16,22-23,26-29,31,39,43,45H,8-12,17-21,38H2,1-7H3,(H,40,47)(H,41,48)(H,42,52)(H,50,51)/t23-,26-,27-,28-,29-,31-/m0/s1', 'standard_inchi_key': 'MMRWVEGQCFSQTQ-PAGGWMLNSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[Boc_K].[X2362].I.L}$$$$', 'molecule_chembl_id': 'CHEMBL267748'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[Boc_K].[X2362].I.L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL267748', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL267748', 'molecule_chembl_id': 'CHEMBL267748', 'parent_chembl_id': 'CHEMBL267748'}, 'molecule_properties': {'alogp': '3.14', 'aromatic_rings': 1, 'cx_logd': '1.45', 'cx_logp': '1.46', 'cx_most_apka': '4.11', 'cx_most_bpka': '10.12', 'full_molformula': 'C39H62N6O9', 'full_mwt': '758.96', 'hba': 10, 'hba_lipinski': 15, 'hbd': 7, 'hbd_lipinski': 8, 'heavy_atoms': 54, 'molecular_species': 'ZWITTERION', 'mw_freebase': '758.96', 'mw_monoisotopic': '758.4578', 'np_likeness_score': '0.18', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '229.49', 'qed_weighted': '0.07', 'ro3_pass': 'N', 'rtb': 21}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N/C=C/C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 54 55  0  0  1  0  0  0  0  0999 V2000\n    2.8292   -7.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4250   -7.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6042   -7.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2750   -7.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6375   -7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0750   -8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1750   -7.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6667   -7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9917   -7.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3625   -7.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8917   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4917   -6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6375   -7.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1917   -7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9667   -7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0792   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6042   -7.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8000   -8.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4542   -7.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5042   -6.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6292   -8.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6375   -8.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6417   -8.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8917   -5.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0792   -5.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750   -7.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1292   -6.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8208   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2750   -8.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9917   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8667   -5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4125   -7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4250   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8667   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6417   -5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1125   -3.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6417   -4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4250   -5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6667   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2042   -4.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7000   -8.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6792   -5.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6667   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5458   -9.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1208   -9.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8250  -10.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1125   -4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2042   -9.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7667   -9.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3917   -5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3917   -4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4542   -5.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6667   -4.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2000  -10.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  9  1  0\n  4  5  1  0\n  5 16  1  0\n  6 10  1  0\n  7  3  1  0\n  8  1  1  0\n  9  4  1  6\n 12 10  1  1\n 11  7  1  1\n 12  2  1  0\n 13 11  1  0\n  8 14  1  6\n 15 14  1  0\n 16 26  1  1\n 17 15  2  0\n 18  6  1  0\n 19  2  2  0\n 20  3  2  0\n 21  6  2  0\n 22  5  2  0\n 23 13  2  0\n 11 24  1  0\n 16 25  1  0\n 26 17  1  0\n 27 14  2  0\n 28 18  1  0\n 29  1  1  0\n  9 30  1  0\n 31 25  1  0\n 32 13  1  0\n 33 38  1  0\n 34 31  2  0\n 35 31  1  0\n 36 47  1  0\n 37 34  1  0\n 38 35  2  0\n  8 39  1  0\n 40 33  1  0\n 41 29  1  0\n 12 42  1  0\n 43 24  1  0\n 44 28  1  0\n 45 28  1  0\n 46 28  1  0\n 47 51  1  0\n 48 30  1  0\n 30 49  1  1\n 50 42  1  0\n 51 50  1  0\n 52 43  1  0\n 53 43  1  0\n 54 48  1  0\n 39 41  1  0\n 37 33  2  0\nM  END\n> <chembl_id>\nCHEMBL267748\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C39H62N6O9/c1-8-25(4)33(35(49)42-30(37(51)52)22-24(2)3)44-34(48)29(23-26-14-16-27(46)17-15-26)41-20-18-32(47)31-13-11-21-45(31)36(50)28(12-9-10-19-40)43-38(53)54-39(5,6)7/h14-18,20,24-25,28-31,33,41,46H,8-13,19,21-23,40H2,1-7H3,(H,42,49)(H,43,53)(H,44,48)(H,51,52)/b20-18+/t25-,28-,29-,30-,31-,33-/m0/s1', 'standard_inchi_key': 'MQPSRBUOULZMNK-FLNNRAHFSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{K.P.Y.I.L}$$$$', 'molecule_chembl_id': 'CHEMBL8454'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{K.P.Y.I.L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL8454', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL8454', 'molecule_chembl_id': 'CHEMBL8454', 'parent_chembl_id': 'CHEMBL8454'}, 'molecule_properties': {'alogp': '1.01', 'aromatic_rings': 1, 'cx_logd': '-1.71', 'cx_logp': '-1.10', 'cx_most_apka': '4.11', 'cx_most_bpka': '10.28', 'full_molformula': 'C32H52N6O7', 'full_mwt': '632.80', 'hba': 8, 'hba_lipinski': 13, 'hbd': 7, 'hbd_lipinski': 9, 'heavy_atoms': 45, 'molecular_species': 'ZWITTERION', 'mw_freebase': '632.80', 'mw_monoisotopic': '632.3897', 'np_likeness_score': '0.19', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '217.18', 'qed_weighted': '0.11', 'ro3_pass': 'N', 'rtb': 18}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 45 46  0  0  1  0  0  0  0  0999 V2000\n    1.8167   -2.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7375   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2500   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5375   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1042   -2.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3917   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5375   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9667   -3.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2542   -3.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8250   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6792   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9667   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6792   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4042   -1.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2500   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5375   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3917   -3.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6667   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9792   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6792   -3.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9667   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2042   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8250   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0792   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3917   -2.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8917    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3042   -1.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9042   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6625   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7833    1.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0667    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3125   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3625   -3.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3042    1.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5417   -3.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6792   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8917   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6958    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5417   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0542    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1417   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3917   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6792   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1125   -5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  7  3  1  6\n  4 10  1  0\n  5  6  1  0\n  6 11  1  0\n  7  1  1  0\n  8  3  1  0\n  9  4  1  0\n 10  5  1  6\n 11  8  1  1\n 12  9  1  1\n 13 12  1  0\n 14  2  2  0\n 15  3  2  0\n 16  4  2  0\n 17  6  2  0\n 11 18  1  0\n 19  2  1  0\n 20 13  2  0\n 12 21  1  0\n 22  1  1  0\n 10 23  1  0\n 24 18  1  0\n 25 13  1  0\n 26 31  1  0\n 19 27  1  1\n 28 24  2  0\n 29 24  1  0\n 30 38  1  0\n 31 29  2  0\n 32 28  1  0\n  7 33  1  0\n 34 26  1  0\n 35 22  1  0\n 36 21  1  0\n 19 37  1  0\n 38 41  1  0\n 39 23  1  0\n 23 40  1  1\n 41 42  1  0\n 42 37  1  0\n 43 36  1  0\n 44 36  1  0\n 45 39  1  0\n 35 33  1  0\n 26 32  2  0\nM  END\n> <chembl_id>\nCHEMBL8454\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C32H52N6O7/c1-5-20(4)27(30(42)36-25(32(44)45)17-19(2)3)37-28(40)24(18-21-11-13-22(39)14-12-21)35-29(41)26-10-8-16-38(26)31(43)23(34)9-6-7-15-33/h11-14,19-20,23-27,39H,5-10,15-18,33-34H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)(H,44,45)/t20-,23-,24-,25-,26-,27-/m0/s1', 'standard_inchi_key': 'AZPIPGJWKAFFJL-BCAOEVRMSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X1178].P.Y.I.L}$$$$', 'molecule_chembl_id': 'CHEMBL427656'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X1178].P.Y.I.L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL427656', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL427656', 'molecule_chembl_id': 'CHEMBL427656', 'parent_chembl_id': 'CHEMBL427656'}, 'molecule_properties': {'alogp': '2.19', 'aromatic_rings': 1, 'cx_logd': '0.13', 'cx_logp': '0.14', 'cx_most_apka': '4.11', 'cx_most_bpka': '9.86', 'full_molformula': 'C36H58N6O9', 'full_mwt': '718.89', 'hba': 9, 'hba_lipinski': 15, 'hbd': 7, 'hbd_lipinski': 8, 'heavy_atoms': 51, 'molecular_species': 'ZWITTERION', 'mw_freebase': '718.89', 'mw_monoisotopic': '718.4265', 'np_likeness_score': '0.00', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '229.49', 'qed_weighted': '0.12', 'ro3_pass': 'N', 'rtb': 18}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 51 52  0  0  1  0  0  0  0  0999 V2000\n    2.7792   -2.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6292   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2375   -2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0292   -2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5667   -2.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1250   -2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4875   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2875   -3.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6667   -2.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0125   -2.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2792   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3750   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2917   -2.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7250   -2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9417   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4750   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4333   -4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6000   -2.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2375   -2.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0292   -2.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0000   -4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1292   -3.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3750   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4750   -3.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7250   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4375   -4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0667   -3.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2792   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1542   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2250   -2.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7167   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1542   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9375   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3750    0.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7167   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9375    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4875   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5042    0.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5042   -4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9417   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5042   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2750   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4333   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.1500   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6625   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4917   -4.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0625   -4.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6625   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2875   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5042   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4917   -5.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  7  3  1  6\n  4 11  1  0\n  5  6  1  0\n  6 12  1  0\n  7  1  1  0\n  8 13  1  0\n  9  3  1  0\n 10  4  1  0\n 11  5  1  6\n 12  9  1  1\n 15 13  1  1\n 14 10  1  1\n 15  2  1  0\n 16 14  1  0\n 17  8  1  0\n 18  2  2  0\n 19  3  2  0\n 20  4  2  0\n 21  8  2  0\n 22  6  2  0\n 12 23  1  0\n 24 16  2  0\n 14 25  1  0\n 26 17  1  0\n 27  1  1  0\n 11 28  1  0\n 29 23  1  0\n 30 16  1  0\n 31 35  1  0\n 32 29  2  0\n 33 29  1  0\n 34 45  1  0\n 35 33  2  0\n 36 32  1  0\n  7 37  1  0\n 38 31  1  0\n 39 27  1  0\n 15 40  1  0\n 41 25  1  0\n 42 26  1  0\n 43 26  1  0\n 44 26  1  0\n 45 48  1  0\n 46 28  1  0\n 28 47  1  1\n 48 40  1  0\n 49 41  1  0\n 50 41  1  0\n 51 46  1  0\n 39 37  1  0\n 31 36  2  0\nM  END\n> <chembl_id>\nCHEMBL427656\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C36H58N6O9/c1-8-22(4)29(32(46)39-27(34(48)49)19-21(2)3)41-30(44)26(20-23-13-15-24(43)16-14-23)38-31(45)28-12-10-18-42(28)33(47)25(11-9-17-37)40-35(50)51-36(5,6)7/h13-16,21-22,25-29,43H,8-12,17-20,37H2,1-7H3,(H,38,45)(H,39,46)(H,40,50)(H,41,44)(H,48,49)/t22-,25-,26-,27-,28-,29-/m0/s1', 'standard_inchi_key': 'HLOWRFPXKLXCRG-AGEVTBPVSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[Boc_K].P.Y.I.L}$$$$', 'molecule_chembl_id': 'CHEMBL8857'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[Boc_K].P.Y.I.L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL8857', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL8857', 'molecule_chembl_id': 'CHEMBL8857', 'parent_chembl_id': 'CHEMBL8857'}, 'molecule_properties': {'alogp': '2.58', 'aromatic_rings': 1, 'cx_logd': '0.58', 'cx_logp': '0.58', 'cx_most_apka': '4.11', 'cx_most_bpka': '10.28', 'full_molformula': 'C37H60N6O9', 'full_mwt': '732.92', 'hba': 9, 'hba_lipinski': 15, 'hbd': 7, 'hbd_lipinski': 8, 'heavy_atoms': 52, 'molecular_species': 'ZWITTERION', 'mw_freebase': '732.92', 'mw_monoisotopic': '732.4422', 'np_likeness_score': '0.00', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '229.49', 'qed_weighted': '0.10', 'ro3_pass': 'N', 'rtb': 19}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 52 53  0  0  1  0  0  0  0  0999 V2000\n    3.3625   -7.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9542   -7.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5167   -7.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4167   -7.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0875   -7.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4500   -7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2042   -7.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4542   -8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1875   -7.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9875   -7.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8042   -7.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8917   -6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1667   -7.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7042   -6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0250   -6.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4500   -7.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2708   -8.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9917   -7.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1667   -6.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3167   -6.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1625   -8.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4500   -8.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8917   -5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4542   -8.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7042   -5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2875   -9.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8042   -8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8042   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6792   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2250   -7.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2375   -4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6792   -4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4542   -5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6417   -3.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2375   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4542   -4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2042   -8.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0250   -4.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2292   -8.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2125   -5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4792   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4167   -9.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2958  -10.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0083   -9.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6417   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0167   -9.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5792   -9.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9292   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9292   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4792   -4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2667   -5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0125  -10.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  7  3  1  6\n  4 11  1  0\n  5  6  1  0\n  6 12  1  0\n  7  1  1  0\n  8 13  1  0\n  9  3  1  0\n 10  4  1  0\n 11  5  1  6\n 12  9  1  1\n 15 13  1  1\n 14 10  1  1\n 15  2  1  0\n 16 14  1  0\n 17  8  1  0\n 18  2  2  0\n 19  3  2  0\n 20  4  2  0\n 21  8  2  0\n 22  6  2  0\n 12 23  1  0\n 24 16  2  0\n 14 25  1  0\n 26 17  1  0\n 27  1  1  0\n 11 28  1  0\n 29 23  1  0\n 30 16  1  0\n 31 35  1  0\n 32 29  2  0\n 33 29  1  0\n 34 45  1  0\n 35 33  2  0\n 36 32  1  0\n  7 37  1  0\n 38 31  1  0\n 39 27  1  0\n 15 40  1  0\n 41 25  1  0\n 42 26  1  0\n 43 26  1  0\n 44 26  1  0\n 45 49  1  0\n 46 28  1  0\n 28 47  1  1\n 48 40  1  0\n 49 48  1  0\n 50 41  1  0\n 51 41  1  0\n 52 46  1  0\n 37 39  1  0\n 36 31  2  0\nM  END\n> <chembl_id>\nCHEMBL8857\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C37H60N6O9/c1-8-23(4)30(33(47)40-28(35(49)50)20-22(2)3)42-31(45)27(21-24-14-16-25(44)17-15-24)39-32(46)29-13-11-19-43(29)34(48)26(12-9-10-18-38)41-36(51)52-37(5,6)7/h14-17,22-23,26-30,44H,8-13,18-21,38H2,1-7H3,(H,39,46)(H,40,47)(H,41,51)(H,42,45)(H,49,50)/t23-,26-,27-,28-,29-,30-/m0/s1', 'standard_inchi_key': 'HOJSZRFPBXUEAY-OBXVVNIGSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X1178].[X2732].I.L}$$$$', 'molecule_chembl_id': 'CHEMBL8899'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X1178].[X2732].I.L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL8899', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL8899', 'molecule_chembl_id': 'CHEMBL8899', 'parent_chembl_id': 'CHEMBL8899'}, 'molecule_properties': {'alogp': '1.74', 'aromatic_rings': 1, 'cx_logd': '0.16', 'cx_logp': '0.16', 'cx_most_apka': '4.09', 'cx_most_bpka': '9.15', 'full_molformula': 'C37H61N7O9', 'full_mwt': '747.93', 'hba': 11, 'hba_lipinski': 16, 'hbd': 8, 'hbd_lipinski': 9, 'heavy_atoms': 53, 'molecular_species': 'ZWITTERION', 'mw_freebase': '747.93', 'mw_monoisotopic': '747.4531', 'np_likeness_score': '0.04', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 3, 'psa': '241.52', 'qed_weighted': '0.08', 'ro3_pass': 'N', 'rtb': 21}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NNCC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 53 54  0  0  1  0  0  0  0  0999 V2000\n    2.2417   -6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8167   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4292   -6.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9667   -6.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5250   -6.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4792   -7.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9542   -6.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8667   -6.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7750   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6792   -7.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4792   -6.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5792   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1292   -5.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7042   -6.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3292   -6.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2458   -7.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7792   -5.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4292   -5.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7750   -5.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1917   -7.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5292   -7.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0667   -6.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2667   -6.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3292   -7.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7042   -5.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5792   -5.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2500   -8.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5042   -6.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5417   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6792   -8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5542   -4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.0792   -6.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1167   -3.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5542   -3.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3375   -5.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5625   -3.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3375   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1167   -4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9542   -7.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.9042   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9792   -7.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1292   -4.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3625   -4.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9708   -8.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4625   -8.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2458   -9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8417   -3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8917   -8.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4625   -8.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8417   -4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.1417   -5.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3625   -3.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8917   -9.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3 10  1  0\n  4  5  1  0\n  5  9  1  0\n  6 11  1  0\n  7  1  1  0\n  8  3  1  0\n  9 22  1  1\n 10  4  1  6\n 13 11  1  1\n 12  8  1  1\n 13  2  1  0\n  7 14  1  6\n 15 12  1  0\n 16  6  1  0\n 17  2  2  0\n 18  3  2  0\n  9 19  1  0\n 20  6  2  0\n 21  5  2  0\n 22 23  1  0\n 23 28  1  0\n 24 15  2  0\n 25 14  2  0\n 12 26  1  0\n 27 16  1  0\n 28 14  1  0\n 29  1  1  0\n 10 30  1  0\n 31 19  1  0\n 32 15  1  0\n 33 38  1  0\n 34 31  2  0\n 35 31  1  0\n 36 47  1  0\n 37 34  1  0\n 38 35  2  0\n  7 39  1  0\n 40 33  1  0\n 41 29  1  0\n 13 42  1  0\n 43 26  1  0\n 44 27  1  0\n 45 27  1  0\n 46 27  1  0\n 47 50  1  0\n 48 30  1  0\n 30 49  1  1\n 50 42  1  0\n 51 43  1  0\n 52 43  1  0\n 53 48  1  0\n 39 41  1  0\n 37 33  2  0\nM  END\n> <chembl_id>\nCHEMBL8899\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C37H61N7O9/c1-8-23(4)31(33(48)40-28(35(50)51)19-22(2)3)42-32(47)27(20-24-13-15-25(45)16-14-24)43-39-21-30(46)29-12-10-18-44(29)34(49)26(11-9-17-38)41-36(52)53-37(5,6)7/h13-16,22-23,26-29,31,39,43,45H,8-12,17-21,38H2,1-7H3,(H,40,48)(H,41,52)(H,42,47)(H,50,51)/t23-,26-,27-,28-,29-,31-/m0/s1', 'standard_inchi_key': 'SBCOEIFCZFOXSF-PAGGWMLNSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{C.R.L.A.Q.D.E.A.D.V.T.E.Y.C}$$$$', 'molecule_chembl_id': 'CHEMBL268613'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{C.R.L.A.Q.D.E.A.D.V.T.E.Y.C}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL268613', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL268613', 'molecule_chembl_id': 'CHEMBL268613', 'parent_chembl_id': 'CHEMBL268613'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C65H102N18O26S2', 'full_mwt': '1615.77', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1615.77', 'mw_monoisotopic': '1614.6654', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O)C(C)C', 'molfile': '\n     RDKit          2D\n\n111111  0  0  1  0  0  0  0  0999 V2000\n   16.1542   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.8625   -3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.4417   -3.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7292   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3125   -3.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0 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-4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3208   -5.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.4417   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7292   -5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3125   -5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3208   -5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5167   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1875   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  1  3  1  1\n  4  3  1  0\n 21  5  1  6\n  6  5  1  0\n  7 29  1  0\n  8 27  1  0\n  9 34  1  0\n 10 30  1  0\n 11 39  1  0\n 12 19  1  0\n 13 31  1  0\n 14 20  1  0\n 15 22  1  0\n 16 28  1  0\n 17  9  1  0\n 18  2  1  0\n 26 19  1  6\n 25 20  1  1\n 21  4  1  0\n 35 22  1  1\n 23 11  1  0\n 24 17  1  6\n 25  6  1  0\n 26  8  1  0\n 41 27  1  1\n 40 28  1  1\n 46 29  1  6\n 30 45  1  0\n 31 44  1  0\n 26 32  1  0\n 25 33  1  0\n 34 23  1  1\n 35 10  1  0\n 36 24  1  0\n 37 76  2  0\n 38  7  1  0\n 39 18  1  6\n 40 12  1  0\n 41 13  1  0\n 42 33  1  0\n 43 32  1  0\n 44 14  1  0\n 45 16  1  0\n 46 15  1  0\n 47 80  1  0\n 48 37  1  0\n 49 82  1  0\n 50 81  1  0\n 51  2  2  0\n 52  4  2  0\n 53  6  2  0\n 54  7  2  0\n 55  8  2  0\n 56  9  2  0\n 57 10  2  0\n 58 15  2  0\n 59 12  2  0\n 60 11  2  0\n 61 16  2  0\n 62 13  2  0\n 63 14  2  0\n 34 64  1  0\n 65 36  2  0\n 35 66  1  0\n  1 67  1  0\n 68 42  2  0\n 69 43  2  0\n 70 47  2  0\n 71 50  2  0\n 72 49  2  0\n 39 73  1  0\n 40 74  1  0\n 41 75  1  0\n 76105  1  0\n 77 37  1  0\n 38 78  1  1\n 21 79  1  0\n 80 74  1  0\n 81 73  1  0\n 82 75  1  0\n 83 47  1  0\n 84 64  1  0\n 85 36  1  0\n 86 97  1  0\n 87 43  1  0\n 88 42  1  0\n 89 93  1  0\n 90 50  1  0\n 91 49  1  0\n 92 96  1  0\n 24 93  1  0\n 94 84  2  0\n 95 84  1  0\n 38 96  1  0\n 97 95  2  0\n 98 94  1  0\n 67 99  1  1\n100 86  1  0\n101 66  1  0\n 46102  1  0\n 44103  1  6\n 45104  1  6\n105109  1  0\n106 67  1  0\n107 79  1  0\n108 79  1  0\n109102  1  0\n110101  1  0\n111101  1  0\n 86 98  2  0\nM  END\n> <chembl_id>\nCHEMBL268613\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C65H102N18O26S2/c1-27(2)21-39(78-55(99)35(9-8-20-70-65(68)69)74-53(97)34(66)25-110)58(102)72-29(5)51(95)73-36(14-17-44(67)86)56(100)80-41(23-47(91)92)60(104)75-37(15-18-45(87)88)54(98)71-30(6)52(96)77-42(24-48(93)94)61(105)82-49(28(3)4)62(106)83-50(31(7)84)63(107)76-38(16-19-46(89)90)57(101)79-40(22-32-10-12-33(85)13-11-32)59(103)81-43(26-111)64(108)109/h10-13,27-31,34-43,49-50,84-85,110-111H,8-9,14-26,66H2,1-7H3,(H2,67,86)(H,71,98)(H,72,102)(H,73,95)(H,74,97)(H,75,104)(H,76,107)(H,77,96)(H,78,99)(H,79,101)(H,80,100)(H,81,103)(H,82,105)(H,83,106)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,108,109)(H4,68,69,70)/t29-,30-,31+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,49-,50-/m0/s1', 'standard_inchi_key': 'IPOZZYJWRXBDRK-DXQLRWHYSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.V.P.T.N.V.G.F.E.A.F}$$$$', 'molecule_chembl_id': 'CHEMBL407856'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.V.P.T.N.V.G.F.E.A.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL407856', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL407856', 'molecule_chembl_id': 'CHEMBL407856', 'parent_chembl_id': 'CHEMBL407856'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C60H82N12O17', 'full_mwt': '1243.38', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1243.38', 'mw_monoisotopic': '1242.5921', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 89 92  0  0  1  0  0  0  0  0999 V2000\n    6.4833   -8.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1833   -7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6833  -13.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9875  -14.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8042  -12.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5042  -10.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8875   -5.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3500  -19.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1875   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0458  -18.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6208   -9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8917   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6500  -27.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.3167  -29.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -9.2833  -29.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8667  -15.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1708  -17.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -10.4042  -30.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7708  -28.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.7375  -28.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2292  -20.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5958  -17.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5333  -22.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2250  -28.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -11.8292  -29.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -12.1375  -28.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8958  -27.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.1958  -28.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7125  -16.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5917  -25.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4125  -23.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -7.8583  -29.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5917   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1458   -8.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6750  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-23.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  -14.3750  -30.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5083  -29.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0875  -10.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0208  -11.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3417    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8375   -8.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -7.6167  -30.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3625  -13.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4875   -4.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5250   -5.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5667  -18.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0917  -20.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -14.6792  -28.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8167  -31.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6250  -28.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -15.4958  -31.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2417  -31.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0500  -29.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -16.9208  -30.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -16.1000  -28.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -17.2208  -29.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3583  -30.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  5  1  6\n  4  3  1  0\n  5  6  1  0\n 11  6  1  1\n  9  7  1  1\n  8 10  1  0\n  9  2  1  0\n 10 17  1  0\n 11  1  1  0\n 12  7  1  0\n 13 24  1  0\n 14 28  1  0\n 15 32  1  0\n 16  4  1  0\n 17 16  1  0\n 18 15  1  0\n 19 13  1  0\n 20 14  1  0\n 21  8  1  6\n 17 22  1  1\n 23 21  1  0\n 24 27  1  1\n 25 18  1  1\n 26 25  1  0\n 27 30  1  0\n 28 19  1  6\n 29 22  1  0\n 30 53  1  0\n 31 23  1  0\n 32 20  1  0\n 33 12  1  0\n 34  2  2  0\n 35 58  1  0\n 36  4  2  0\n 37  6  2  0\n 38 10  2  0\n 39 12  2  0\n 40 13  2  0\n 41 15  2  0\n 42 14  2  0\n 43 24  1  0\n 44 25  1  0\n 45 23  2  0\n 46 26  2  0\n 47 33  1  0\n 48  3  1  0\n 49 29  2  0\n 50 30  2  0\n 51 35  2  0\n 52 28  1  0\n 53 31  1  0\n 54  9  1  0\n 55  1  1  0\n 56 29  1  0\n 57 21  1  0\n 58 52  1  0\n 59 47  1  0\n 33 60  1  1\n 61 26  1  0\n 62 68  1  0\n 63 35  1  0\n 64 44  1  0\n 65 43  1  0\n 66 59  2  0\n 67 59  1  0\n 68 67  2  0\n 69 66  1  0\n 70 11  1  0\n 71 48  1  0\n 72 62  1  0\n 73 55  1  0\n 32 74  1  1\n 48 75  1  1\n 76 54  1  0\n 77 54  1  0\n 78 57  1  0\n 79 57  1  0\n 80 64  1  0\n 81 65  2  0\n 82 65  1  0\n 83 64  2  0\n 84 81  1  0\n 85 82  2  0\n 86 83  1  0\n 87 80  2  0\n 88 87  1  0\n 89 85  1  0\n 73 70  1  0\n 62 69  2  0\n 89 84  2  0\n 88 86  2  0\nM  END\n> <chembl_id>\nCHEMBL407856\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C60H82N12O17/c1-31(2)48(69-55(83)42(29-45(62)75)67-58(86)50(34(6)73)71-56(84)44-18-13-25-72(44)59(87)49(32(3)4)70-52(80)39(61)26-37-19-21-38(74)22-20-37)57(85)63-30-46(76)65-41(27-35-14-9-7-10-15-35)54(82)66-40(23-24-47(77)78)53(81)64-33(5)51(79)68-43(60(88)89)28-36-16-11-8-12-17-36/h7-12,14-17,19-22,31-34,39-44,48-50,73-74H,13,18,23-30,61H2,1-6H3,(H2,62,75)(H,63,85)(H,64,81)(H,65,76)(H,66,82)(H,67,86)(H,68,79)(H,69,83)(H,70,80)(H,71,84)(H,77,78)(H,88,89)/t33-,34+,39-,40-,41-,42-,43-,44-,48-,49-,50-/m0/s1', 'standard_inchi_key': 'QEXHFMVUQWPMTB-AEDZOZBKSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{S.K.V.I.L.P}$$$$', 'molecule_chembl_id': 'CHEMBL10920'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{S.K.V.I.L.P}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL10920', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL10920', 'molecule_chembl_id': 'CHEMBL10920', 'parent_chembl_id': 'CHEMBL10920'}, 'molecule_properties': {'alogp': '-0.80', 'aromatic_rings': 0, 'cx_logd': '-3.34', 'cx_logp': '-3.00', 'cx_most_apka': '3.83', 'cx_most_bpka': '10.19', 'full_molformula': 'C31H57N7O8', 'full_mwt': '655.84', 'hba': 9, 'hba_lipinski': 15, 'hbd': 8, 'hbd_lipinski': 10, 'heavy_atoms': 46, 'molecular_species': 'ZWITTERION', 'mw_freebase': '655.84', 'mw_monoisotopic': '655.4269', 'np_likeness_score': '0.23', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '246.28', 'qed_weighted': '0.08', 'ro3_pass': 'N', 'rtb': 20}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O', 'molfile': '\n     RDKit          2D\n\n 46 46  0  0  1  0  0  0  0  0999 V2000\n   10.0792    0.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2792    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9792    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1292    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7000    1.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5500    0.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5625    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8292    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6792    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8417    0.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4167    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2667    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4125    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4000    1.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0042    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0333    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1167    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2792   -0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9792   -0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1292    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6792   -0.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8292    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5625    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1750    2.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7042    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7500    0.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2667    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4042   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4125    3.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5375   -2.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2417    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0333    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6917    2.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.4167    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8500    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1125   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    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 7 23  1  0\n 24 15  2  0\n 25  1  1  0\n 16 26  1  1\n 12 27  1  0\n 13 28  1  0\n 29 15  1  0\n 30 37  1  0\n 11 31  1  0\n 16 32  1  0\n 33 32  1  0\n 34 25  1  0\n 35 23  1  0\n 17 36  1  0\n 37 43  1  0\n 38 28  1  0\n 39 27  1  0\n 40 27  1  0\n 28 41  1  1\n 42 36  1  0\n 43 42  1  0\n 44 35  1  0\n 45 35  1  0\n 46 38  1  0\n 34 31  1  0\nM  END\n> <chembl_id>\nCHEMBL10920\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C31H57N7O8/c1-7-19(6)25(29(43)35-22(15-17(2)3)30(44)38-14-10-12-23(38)31(45)46)37-28(42)24(18(4)5)36-27(41)21(11-8-9-13-32)34-26(40)20(33)16-39/h17-25,39H,7-16,32-33H2,1-6H3,(H,34,40)(H,35,43)(H,36,41)(H,37,42)(H,45,46)/t19-,20-,21-,22-,23-,24-,25-/m0/s1', 'standard_inchi_key': 'CTXGNVJCRWBEHO-HUVRVWIJSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].[dE].A}|PEPTIDE2{E.K.[X556].R.K.L.F.D.I.I.[am]}$PEPTIDE2,PEPTIDE1,2:R3-2:R3|PEPTIDE1,PEPTIDE2,3:R2-1:R1$$$', 'molecule_chembl_id': 'CHEMBL413613'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].[dE].A}|PEPTIDE2{E.K.[X556].R.K.L.F.D.I.I.[am]}$PEPTIDE2,PEPTIDE1,2:R3-2:R3|PEPTIDE1,PEPTIDE2,3:R2-1:R1$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL413613', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL413613', 'molecule_chembl_id': 'CHEMBL413613', 'parent_chembl_id': 'CHEMBL413613'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C69H112N18O19', 'full_mwt': '1497.76', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1497.76', 'mw_monoisotopic': '1496.8351', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)CC)C(N)=O', 'molfile': '\n     RDKit          2D\n\n106107  0  0  1  0  0  0  0  0999 V2000\n   14.3417   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5792   -0.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6833   -1.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3042 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2  0\n 50 10  2  0\n 51 12  2  0\n 52 11  2  0\n 53 13  2  0\n 54 14  2  0\n 55 15  2  0\n 56 16  2  0\n 29 57  1  0\n 58 33  2  0\n 30 59  1  0\n 60 37  2  0\n 61 38  2  0\n 62 41  1  0\n 63 42  2  0\n 64 45  2  0\n 27 65  1  1\n 66 71  1  0\n 67 86  1  0\n 68 62  2  0\n 69 31  1  0\n 70 33  1  0\n 71 37  1  0\n 19 72  1  0\n 73 65  1  0\n 26 74  1  0\n 75 38  1  0\n 76 45  1  0\n 77 57  1  0\n 78 88  1  0\n 79102  1  0\n 80 59  1  0\n 32 81  1  1\n 82 42  1  0\n 34 83  1  0\n 39 84  1  0\n 40 85  1  0\n 86 95  1  0\n 87 62  1  0\n 88 97  1  0\n 89 74  1  0\n 90 72  1  0\n 72 91  1  6\n 74 92  1  1\n 93 77  1  0\n 94 77  2  0\n 95 84  1  0\n 96 85  1  0\n 97 96  1  0\n 98 80  1  0\n 99 80  1  0\n100 89  1  0\n101 90  1  0\n102103  1  0\n103 83  1  0\n104 94  1  0\n105 93  2  0\n106104  2  0\n106105  1  0\n 35  8  1  0\nM  END\n> <chembl_id>\nCHEMBL413613\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C69H112N18O19/c1-10-37(5)55(57(71)95)86-68(106)56(38(6)11-2)87-67(105)51(35-54(93)94)85-66(104)50(34-42-20-13-12-14-21-42)84-64(102)48(32-36(3)4)82-61(99)43(22-15-17-29-70)79-60(98)45(24-19-31-75-69(72)73)81-65(103)49(33-39(7)88)83-62(100)44-23-16-18-30-74-52(90)27-25-46(77-41(9)89)59(97)76-40(8)58(96)78-47(63(101)80-44)26-28-53(91)92/h12-14,20-21,36-38,40,43-51,55-56H,10-11,15-19,22-35,70H2,1-9H3,(H2,71,95)(H,74,90)(H,76,97)(H,77,89)(H,78,96)(H,79,98)(H,80,101)(H,81,103)(H,82,99)(H,83,100)(H,84,102)(H,85,104)(H,86,106)(H,87,105)(H,91,92)(H,93,94)(H4,72,73,75)/t37-,38-,40-,43-,44-,45-,46+,47-,48-,49-,50-,51-,55-,56-/m0/s1', 'standard_inchi_key': 'KQNUAQHRNMKXBS-AHHFYGMGSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].[dE].A}|PEPTIDE2{E.K.N.R.K.L.[Cha].D.I.I.[am]}$PEPTIDE2,PEPTIDE1,2:R3-2:R3|PEPTIDE1,PEPTIDE2,3:R2-1:R1$$$', 'molecule_chembl_id': 'CHEMBL386892'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].[dE].A}|PEPTIDE2{E.K.N.R.K.L.[Cha].D.I.I.[am]}$PEPTIDE2,PEPTIDE1,2:R3-2:R3|PEPTIDE1,PEPTIDE2,3:R2-1:R1$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL386892', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL386892', 'molecule_chembl_id': 'CHEMBL386892', 'parent_chembl_id': 'CHEMBL386892'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C68H117N19O19', 'full_mwt': '1504.80', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1504.80', 'mw_monoisotopic': '1503.8773', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)CC)C(N)=O', 'molfile': '\n     RDKit          2D\n\n106107  0  0  1  0  0  0  0  0999 V2000\n   15.0917    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7208   -0.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.4250   -1.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4125 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0\n 51 10  2  0\n 52 13  2  0\n 53 12  2  0\n 54 11  2  0\n 55 14  2  0\n 56 15  2  0\n 57 16  2  0\n 30 58  1  0\n 59 34  2  0\n 31 60  1  0\n 61 38  2  0\n 62 39  2  0\n 63 40  2  0\n 64 43  2  0\n 65 46  2  0\n 28 66  1  1\n 67 71  1  0\n 68 87  1  0\n 69 32  1  0\n 70 34  1  0\n 71 38  1  0\n 19 72  1  0\n 73 39  1  0\n 74 66  1  0\n 26 75  1  0\n 76 40  1  0\n 77 46  1  0\n 78 88  1  0\n 79 58  1  0\n 80102  1  0\n 81 60  1  0\n 33 82  1  1\n 83 43  1  0\n 35 84  1  0\n 42 85  1  0\n 41 86  1  0\n 87 95  1  0\n 88 97  1  0\n 89 75  1  0\n 90 72  1  0\n 72 91  1  1\n 75 92  1  6\n 93 79  1  0\n 94 79  1  0\n 95 85  1  0\n 96 86  1  0\n 97 96  1  0\n 98 81  1  0\n 99 81  1  0\n100 90  1  0\n101 89  1  0\n102103  1  0\n103 84  1  0\n104 94  1  0\n105 93  1  0\n106104  1  0\n105106  1  0\n  8 36  1  0\nM  END\n> <chembl_id>\nCHEMBL386892\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C68H117N19O19/c1-9-36(5)54(56(71)95)86-67(106)55(37(6)10-2)87-66(105)49(34-53(93)94)85-64(103)47(32-40-19-12-11-13-20-40)83-63(102)46(31-35(3)4)82-60(99)41(21-14-16-28-69)79-59(98)43(23-18-30-75-68(72)73)81-65(104)48(33-50(70)89)84-61(100)42-22-15-17-29-74-51(90)26-24-44(77-39(8)88)58(97)76-38(7)57(96)78-45(62(101)80-42)25-27-52(91)92/h35-38,40-49,54-55H,9-34,69H2,1-8H3,(H2,70,89)(H2,71,95)(H,74,90)(H,76,97)(H,77,88)(H,78,96)(H,79,98)(H,80,101)(H,81,104)(H,82,99)(H,83,102)(H,84,100)(H,85,103)(H,86,106)(H,87,105)(H,91,92)(H,93,94)(H4,72,73,75)/t36-,37-,38-,41-,42-,43-,44+,45-,46-,47-,48-,49-,54-,55-/m0/s1', 'standard_inchi_key': 'CZNBDSTYWDTZEW-YFHXMBQYSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].[dE].[dA]}|PEPTIDE2{E.K.N.R.K.L.[Cha].D.I.I.[am]}$PEPTIDE2,PEPTIDE1,2:R3-2:R3|PEPTIDE1,PEPTIDE2,3:R2-1:R1$$$', 'molecule_chembl_id': 'CHEMBL407570'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].[dE].[dA]}|PEPTIDE2{E.K.N.R.K.L.[Cha].D.I.I.[am]}$PEPTIDE2,PEPTIDE1,2:R3-2:R3|PEPTIDE1,PEPTIDE2,3:R2-1:R1$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL407570', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL407570', 'molecule_chembl_id': 'CHEMBL407570', 'parent_chembl_id': 'CHEMBL407570'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C68H117N19O19', 'full_mwt': '1504.80', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1504.80', 'mw_monoisotopic': '1503.8773', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)CC)C(N)=O', 'molfile': '\n     RDKit          2D\n\n106107  0  0  1  0  0  0  0  0999 V2000\n    9.8667   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -7.9500   -1.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -9.6542   -2.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.6458  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0\n 51 10  2  0\n 52 13  2  0\n 53 12  2  0\n 54 11  2  0\n 55 14  2  0\n 56 15  2  0\n 57 16  2  0\n 30 58  1  0\n 59 34  2  0\n 31 60  1  0\n 61 38  2  0\n 62 39  2  0\n 63 40  2  0\n 64 43  2  0\n 65 46  2  0\n 28 66  1  1\n 67 71  1  0\n 68 87  1  0\n 69 32  1  0\n 70 34  1  0\n 71 38  1  0\n 19 72  1  0\n 73 39  1  0\n 74 66  1  0\n 26 75  1  0\n 76 40  1  0\n 77 46  1  0\n 78 88  1  0\n 79 58  1  0\n 80102  1  0\n 81 60  1  0\n 33 82  1  6\n 83 43  1  0\n 35 84  1  0\n 42 85  1  0\n 41 86  1  0\n 87 95  1  0\n 88 97  1  0\n 89 75  1  0\n 90 72  1  0\n 72 91  1  1\n 75 92  1  6\n 93 79  1  0\n 94 79  1  0\n 95 85  1  0\n 96 86  1  0\n 97 96  1  0\n 98 81  1  0\n 99 81  1  0\n100 90  1  0\n101 89  1  0\n102103  1  0\n103 84  1  0\n104 94  1  0\n105 93  1  0\n106104  1  0\n105106  1  0\n  8 36  1  0\nM  END\n> <chembl_id>\nCHEMBL407570\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C68H117N19O19/c1-9-36(5)54(56(71)95)86-67(106)55(37(6)10-2)87-66(105)49(34-53(93)94)85-64(103)47(32-40-19-12-11-13-20-40)83-63(102)46(31-35(3)4)82-60(99)41(21-14-16-28-69)79-59(98)43(23-18-30-75-68(72)73)81-65(104)48(33-50(70)89)84-61(100)42-22-15-17-29-74-51(90)26-24-44(77-39(8)88)58(97)76-38(7)57(96)78-45(62(101)80-42)25-27-52(91)92/h35-38,40-49,54-55H,9-34,69H2,1-8H3,(H2,70,89)(H2,71,95)(H,74,90)(H,76,97)(H,77,88)(H,78,96)(H,79,98)(H,80,101)(H,81,104)(H,82,99)(H,83,102)(H,84,100)(H,85,103)(H,86,106)(H,87,105)(H,91,92)(H,93,94)(H4,72,73,75)/t36-,37-,38+,41-,42-,43-,44+,45-,46-,47-,48-,49-,54-,55-/m0/s1', 'standard_inchi_key': 'CZNBDSTYWDTZEW-GBXBSPDPSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{E.K.[X556].R.K.L.F.D.I.I.[am]}|PEPTIDE2{[ac].[dE].D}$PEPTIDE2,PEPTIDE1,3:R2-1:R1|PEPTIDE2,PEPTIDE1,2:R3-2:R3$$$', 'molecule_chembl_id': 'CHEMBL413591'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{E.K.[X556].R.K.L.F.D.I.I.[am]}|PEPTIDE2{[ac].[dE].D}$PEPTIDE2,PEPTIDE1,3:R2-1:R1|PEPTIDE2,PEPTIDE1,2:R3-2:R3$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL413591', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL413591', 'molecule_chembl_id': 'CHEMBL413591', 'parent_chembl_id': 'CHEMBL413591'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C70H112N18O21', 'full_mwt': '1541.77', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1541.77', 'mw_monoisotopic': '1540.8249', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)CC)C(N)=O', 'molfile': '\n     RDKit          2D\n\n109110  0  0  1  0  0  0  0  0999 V2000\n   -1.5208   -0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   13.5125   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2500    0.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    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1  0\n107 97  1  0\n108 96  2  0\n109107  2  0\n105106  1  0\n108109  1  0\nM  END\n> <chembl_id>\nCHEMBL413591\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C70H112N18O21/c1-9-37(5)56(58(72)98)87-69(109)57(38(6)10-2)88-68(108)51(35-55(96)97)86-66(106)49(33-41-19-12-11-13-20-41)84-64(104)47(31-36(3)4)82-60(100)42(21-14-16-28-71)78-59(99)44(23-18-30-76-70(73)74)80-65(105)48(32-39(7)89)83-61(101)43-22-15-17-29-75-52(91)26-24-45(77-40(8)90)62(102)85-50(34-54(94)95)67(107)81-46(63(103)79-43)25-27-53(92)93/h11-13,19-20,36-38,42-51,56-57H,9-10,14-18,21-35,71H2,1-8H3,(H2,72,98)(H,75,91)(H,77,90)(H,78,99)(H,79,103)(H,80,105)(H,81,107)(H,82,100)(H,83,101)(H,84,104)(H,85,102)(H,86,106)(H,87,109)(H,88,108)(H,92,93)(H,94,95)(H,96,97)(H4,73,74,76)/t37-,38-,42-,43-,44-,45+,46-,47-,48-,49-,50-,51-,56-,57-/m0/s1', 'standard_inchi_key': 'RQEGEYANOYWCNX-SMEOMLDJSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X1126].K.A.L.R.R.Q.E.V.D.A.L}$$$$', 'molecule_chembl_id': 'CHEMBL385035'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X1126].K.A.L.R.R.Q.E.V.D.A.L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL385035', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL385035', 'molecule_chembl_id': 'CHEMBL385035', 'parent_chembl_id': 'CHEMBL385035'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C69H116N22O22', 'full_mwt': '1605.82', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1605.82', 'mw_monoisotopic': '1604.8635', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1[N+](=O)[O-])C(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n113113  0  0  1  0  0  0  0  0999 V2000\n   -3.6958   -1.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9000   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7917   -3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2417   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.5625   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5917   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 0\n 24 10  1  0\n 25 13  1  0\n 26 62  1  0\n 18 27  1  6\n 28 16  1  0\n 29  1  1  0\n 30 73  2  0\n 31 74  2  0\n 32 17  1  0\n 33 32  1  0\n 34 26  1  0\n 35 20  1  0\n 36 19  1  0\n 37 27  1  0\n 38 23  1  0\n 39 21  1  0\n 40 24  1  0\n 41 22  1  0\n 42 25  1  0\n 43 29  1  0\n 44 34  1  0\n 45  1  1  0\n 46  1  2  0\n 47 78  1  0\n 48 30  1  0\n 49 31  1  0\n 50 79  1  0\n 51  2  2  0\n 52  4  2  0\n 53  6  2  0\n 54  5  2  0\n 55  9  2  0\n 56 10  2  0\n 57  7  2  0\n 58 12  2  0\n 59  8  2  0\n 60 11  2  0\n 61 13  2  0\n 62 66  1  0\n 63 26  2  0\n 64 33  2  0\n 28 65  1  6\n 66 43  1  0\n 32 67  1  6\n 68 37  2  0\n 69 47  2  0\n 70 50  2  0\n 36 71  1  1\n 35 72  1  6\n 73 97  1  0\n 74 96  1  0\n 75 31  1  0\n 76 30  1  0\n 15 77  1  1\n 78 71  1  0\n 79 72  1  0\n 80 47  1  0\n 81 33  1  0\n 82 37  1  0\n 83 50  1  0\n 84 99  1  0\n 85 98  1  0\n 86 29  2  0\n 87 65  1  0\n 88 67  1  0\n 89 43  2  0\n 41 90  1  1\n 40 91  1  6\n 42 92  1  6\n 44 93  1  1\n 38 94  1  1\n 39 95  1  1\n 96103  1  0\n 97102  1  0\n 98107  1  0\n 99106  1  0\n100 77  1  0\n101 77  1  0\n102 90  1  0\n103 91  1  0\n104 93  1  0\n105 92  1  0\n106104  1  0\n107105  1  0\n108 87  1  0\n109 88  1  0\n110 88  1  0\n111 87  1  0\n112 86  1  0\n113112  2  0\n113 89  1  0\nM  CHG  2   1   1  45  -1\nM  END\n> <chembl_id>\nCHEMBL385035\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C69H116N22O22/c1-35(2)31-47(86-55(97)38(7)79-57(99)41(18-11-13-27-70)81-60(102)44(19-12-14-28-71)89-69(110)113-34-40-17-9-10-22-50(40)91(111)112)64(106)83-43(21-16-30-78-68(75)76)58(100)82-42(20-15-29-77-67(73)74)59(101)84-45(23-25-51(72)92)61(103)85-46(24-26-52(93)94)62(104)90-54(37(5)6)65(107)87-48(33-53(95)96)63(105)80-39(8)56(98)88-49(66(108)109)32-36(3)4/h9-10,17,22,35-39,41-49,54H,11-16,18-21,23-34,70-71H2,1-8H3,(H2,72,92)(H,79,99)(H,80,105)(H,81,102)(H,82,100)(H,83,106)(H,84,101)(H,85,103)(H,86,97)(H,87,107)(H,88,98)(H,89,110)(H,90,104)(H,93,94)(H,95,96)(H,108,109)(H4,73,74,77)(H4,75,76,78)/t38-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,54-/m0/s1', 'standard_inchi_key': 'NOVLXWHGKLXEJS-JOWUVFJSSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X1126].[X154].A.L.R.R.Q.E.V.D.A.L}$$$$', 'molecule_chembl_id': 'CHEMBL413614'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X1126].[X154].A.L.R.R.Q.E.V.D.A.L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL413614', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL413614', 'molecule_chembl_id': 'CHEMBL413614', 'parent_chembl_id': 'CHEMBL413614'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C77H121N23O26', 'full_mwt': '1784.95', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1784.95', 'mw_monoisotopic': '1783.8853', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1[N+](=O)[O-])NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1[N+](=O)[O-])C(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n126127  0  0  1  0  0  0  0  0999 V2000\n   -4.5958   -0.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2833   -6.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.0042   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8917   -2.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3417   -1.9167    0.0000 C   0  0  0  0  0  0  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6\n 29 16  1  0\n 30 47  2  0\n 31  1  1  0\n 32 83  2  0\n 33 82  2  0\n 34 18  1  0\n 35 84  1  0\n 36 34  1  0\n 37 27  1  0\n 38 20  1  0\n 39 21  1  0\n 40 28  1  0\n 41 22  1  0\n 42 24  1  0\n 43 26  1  0\n 44 23  1  0\n 45 25  1  0\n 46 31  1  0\n 47 74  1  0\n 48 37  1  0\n 49  1  1  0\n 50  2  1  0\n 51  2  2  0\n 52  1  2  0\n 53 88  1  0\n 54 32  1  0\n 55 33  1  0\n 56 89  1  0\n 57  3  2  0\n 58  5  2  0\n 59  7  2  0\n 60  6  2  0\n 61 14  2  0\n 62  9  2  0\n 63 13  2  0\n 64  8  2  0\n 65 12  2  0\n 66 10  2  0\n 67 11  2  0\n 68 75  1  0\n 69 35  1  0\n 70 27  2  0\n 71 35  2  0\n 72 36  2  0\n 29 73  1  6\n 74 69  1  0\n 75 46  1  0\n 34 76  1  6\n 77 40  2  0\n 78 53  2  0\n 79 56  2  0\n 38 80  1  6\n 39 81  1  1\n 82108  1  0\n 83109  1  0\n 84107  1  0\n 85 32  1  0\n 86 33  1  0\n 17 87  1  1\n 88 81  1  0\n 89 80  1  0\n 90 53  1  0\n 91 36  1  0\n 92 40  1  0\n 93 56  1  0\n 94110  1  0\n 95 30  1  0\n 96 31  2  0\n 97 73  1  0\n 98 76  1  0\n 99 47  1  0\n100 46  2  0\n 45101  1  6\n 44102  1  1\n 43103  1  6\n 48104  1  1\n 41105  1  1\n 42106  1  1\n107117  1  0\n108113  1  0\n109114  1  0\n110118  1  0\n111 87  1  0\n112 87  1  0\n113103  1  0\n114102  1  0\n115101  1  0\n116104  1  0\n117115  1  0\n118116  1  0\n119 97  1  0\n120 97  1  0\n121 98  1  0\n122 98  1  0\n123 96  1  0\n124126  1  0\n125123  2  0\n126 99  2  0\n125100  1  0\n124 95  2  0\nM  CHG  4   1   1   2   1  49  -1  50  -1\nM  END\n> <chembl_id>\nCHEMBL413614\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C77H121N23O26/c1-40(2)35-53(94-62(106)43(7)87-64(108)47(22-14-16-32-86-76(119)125-38-45-19-9-11-25-56(45)99(121)122)89-67(111)50(21-13-15-31-78)97-77(120)126-39-46-20-10-12-26-57(46)100(123)124)71(115)91-49(24-18-34-85-75(82)83)65(109)90-48(23-17-33-84-74(80)81)66(110)92-51(27-29-58(79)101)68(112)93-52(28-30-59(102)103)69(113)98-61(42(5)6)72(116)95-54(37-60(104)105)70(114)88-44(8)63(107)96-55(73(117)118)36-41(3)4/h9-12,19-20,25-26,40-44,47-55,61H,13-18,21-24,27-39,78H2,1-8H3,(H2,79,101)(H,86,119)(H,87,108)(H,88,114)(H,89,111)(H,90,109)(H,91,115)(H,92,110)(H,93,112)(H,94,106)(H,95,116)(H,96,107)(H,97,120)(H,98,113)(H,102,103)(H,104,105)(H,117,118)(H4,80,81,84)(H4,82,83,85)/t43-,44-,47-,48-,49-,50-,51-,52-,53-,54-,55-,61-/m0/s1', 'standard_inchi_key': 'CPZVCCNTZJYXEE-FLCUPGOASA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[Cbz_A].L.R.R.Q.E.A.V.D.A.L}$$$$', 'molecule_chembl_id': 'CHEMBL425458'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[Cbz_A].L.R.R.Q.E.A.V.D.A.L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL425458', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL425458', 'molecule_chembl_id': 'CHEMBL425458', 'parent_chembl_id': 'CHEMBL425458'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C60H98N18O19', 'full_mwt': '1375.55', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1375.55', 'mw_monoisotopic': '1374.7256', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 97 97  0  0  1  0  0  0  0  0999 V2000\n   14.4500    3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0167    3.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.3042    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.6042    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5542    3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0042    3.0958    0.0000 C   0  0  0  0  0  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0\n 39 68  1  0\n 40 27  1  0\n 41 26  1  0\n 42 69  1  0\n 43  1  2  0\n 44  3  2  0\n 45  5  2  0\n 46  4  2  0\n 47  8  2  0\n 48  6  2  0\n 49  7  2  0\n 50 11  2  0\n 51  9  2  0\n 52 10  2  0\n 53 23  2  0\n 54 29  2  0\n 55 23  1  0\n 25 56  1  6\n 28 57  1  1\n 58 33  2  0\n 59 39  2  0\n 60 42  2  0\n 32 61  1  6\n 31 62  1  1\n 63 83  1  0\n 64 84  1  0\n 65 27  1  0\n 66 26  1  0\n 14 67  1  6\n 68 62  1  0\n 69 61  1  0\n 70 39  1  0\n 71 29  1  0\n 72 33  1  0\n 73 42  1  0\n 74 55  1  0\n 75 74  1  0\n 76 57  1  0\n 77 56  1  0\n 36 78  1  6\n 37 79  1  1\n 34 80  1  1\n 35 81  1  6\n 38 82  1  1\n 83 90  1  0\n 84 89  1  0\n 85 67  1  0\n 86 67  1  0\n 87 75  2  0\n 88 75  1  0\n 89 79  1  0\n 90 78  1  0\n 91 77  1  0\n 92 76  1  0\n 93 76  1  0\n 94 77  1  0\n 95 88  2  0\n 96 87  1  0\n 97 95  1  0\n 97 96  2  0\nM  END\n> <chembl_id>\nCHEMBL425458\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C60H98N18O19/c1-29(2)25-40(75-48(85)34(9)70-60(96)97-28-35-15-11-10-12-16-35)55(92)72-37(18-14-24-67-59(64)65)51(88)71-36(17-13-23-66-58(62)63)52(89)73-38(19-21-43(61)79)53(90)74-39(20-22-44(80)81)50(87)68-33(8)49(86)78-46(31(5)6)56(93)76-41(27-45(82)83)54(91)69-32(7)47(84)77-42(57(94)95)26-30(3)4/h10-12,15-16,29-34,36-42,46H,13-14,17-28H2,1-9H3,(H2,61,79)(H,68,87)(H,69,91)(H,70,96)(H,71,88)(H,72,92)(H,73,89)(H,74,90)(H,75,85)(H,76,93)(H,77,84)(H,78,86)(H,80,81)(H,82,83)(H,94,95)(H4,62,63,66)(H4,64,65,67)/t32-,33-,34-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1', 'standard_inchi_key': 'RZJKNYACYSIBFY-ZBZGBMJPSA-N'}, 'molecule_synonyms': [{'molecule_synonym': 'desLys-AIP', 'syn_type': 'OTHER', 'synonyms': 'desLys-AIP'}], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': '[Val5] - ANGIOTENSIN II', 'helm_notation': 'PEPTIDE1{D.R.V.Y.V.H.P.F}$$$$', 'molecule_chembl_id': 'CHEMBL216830'}, 'black_box_warning': 0, 'chebi_par_id': 48434, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{D.R.V.Y.V.H.P.F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL216830', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL216830', 'molecule_chembl_id': 'CHEMBL216830', 'parent_chembl_id': 'CHEMBL216830'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C49H69N13O12', 'full_mwt': '1032.17', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1032.17', 'mw_monoisotopic': '1031.5189', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C', 'molfile': '\n     RDKit          2D\n\n 74 77  0  0  0  0  0  0  0  0999 V2000\n   13.3257   -1.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0289   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7769   -2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7528   -1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0069   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7101   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.6894    0.8101    0.0000 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0  0  0  0  0  0  0\n   22.5325    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   23.1713    2.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   22.8903    3.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.0664    3.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   21.8346    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.5119    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   24.6869    1.0774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   25.4317    1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   24.9564    2.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   25.5827    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   25.9999    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   24.7977    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   25.6090    0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   26.3732    2.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   26.5679    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   27.9563    2.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   27.3583    3.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   25.9664    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   25.5611    5.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   26.1588    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   26.9490    4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   27.1437    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   26.5424    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   25.7535    6.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   27.5472    4.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  4 13  1  0\n 16 20  1  0\n 23 27  1  0\n 30 39  1  0\n 42 46  1  0\n 49 56  1  0\n 59 63  1  0\n 66 74  1  0\n  1  2  1  0\n  2  4  1  0\n  4  3  2  0\n  2  5  1  1\n  5  6  1  0\n  6  7  2  0\n  6  8  1  0\n  9 10  1  0\n 10 11  1  0\n 10 12  2  0\n 13 14  1  0\n 14 16  1  0\n 16 15  2  0\n 14 17  1  6\n 17 18  1  0\n 18 19  1  0\n 19  9  1  0\n 20 21  1  0\n 21 23  1  0\n 23 22  2  0\n 21 24  1  1\n 24 25  1  0\n 24 26  1  0\n 27 28  1  0\n 28 30  1  0\n 30 29  2  0\n 28 31  1  6\n 31 33  1  0\n 32 33  2  0\n 33 34  1  0\n 34 35  2  0\n 35 36  1  0\n 36 37  2  0\n 37 32  1  0\n 36 38  1  0\n 40 39  1  6\n 40 42  1  0\n 42 41  2  0\n 40 43  1  0\n 43 44  1  0\n 43 45  1  0\n 47 46  1  1\n 47 49  1  0\n 49 48  2  0\n 47 50  1  0\n 50 55  1  0\n 51 52  1  0\n 52 53  2  0\n 53 54  1  0\n 54 55  2  0\n 55 51  1  0\n 56 57  1  0\n 57 59  1  6\n 59 58  2  0\n 57 60  1  0\n 61 62  1  0\n 62 60  1  0\n 61 56  1  0\n 64 63  1  1\n 64 66  1  0\n 66 65  2  0\n 64 67  1  0\n 67 69  1  0\n 68 69  2  0\n 69 70  1  0\n 70 71  2  0\n 71 72  1  0\n 72 73  2  0\n 73 68  1  0\nM  END\n> <chembl_id>\nCHEMBL216830\n\n> <chembl_pref_name>\n[Val5] - ANGIOTENSIN II', 'standard_inchi': 'InChI=1S/C49H69N13O12/c1-26(2)39(60-42(67)33(12-8-18-54-49(51)52)56-41(66)32(50)23-38(64)65)45(70)57-34(20-29-14-16-31(63)17-15-29)43(68)61-40(27(3)4)46(71)58-35(22-30-24-53-25-55-30)47(72)62-19-9-13-37(62)44(69)59-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)/t32-,33-,34-,35-,36-,37-,39-,40-/m0/s1', 'standard_inchi_key': 'NLPUTBDZNNXHCO-CGHBYZBKSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': '[Val5] - ANGIOTENSIN II', 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[Sar].R.V.Y.V.H.P.[dL]}$$$$', 'molecule_chembl_id': 'CHEMBL430319'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[Sar].R.V.Y.V.H.P.[dL]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL430319', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL430319', 'molecule_chembl_id': 'CHEMBL430319', 'parent_chembl_id': 'CHEMBL430319'}, 'molecule_properties': {'alogp': '-1.48', 'aromatic_rings': 2, 'cx_logd': '-4.02', 'cx_logp': '-3.10', 'cx_most_apka': '3.88', 'cx_most_bpka': '10.77', 'full_molformula': 'C45H71N13O10', 'full_mwt': '954.14', 'hba': 12, 'hba_lipinski': 23, 'hbd': 12, 'hbd_lipinski': 14, 'heavy_atoms': 68, 'molecular_species': 'ZWITTERION', 'mw_freebase': '954.14', 'mw_monoisotopic': '953.5447', 'np_likeness_score': '0.13', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 3, 'psa': '357.55', 'qed_weighted': '0.03', 'ro3_pass': 'N', 'rtb': 27}, 'molecule_structures': {'canonical_smiles': 'CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(C)C)C(=O)O)C(C)C)C(C)C', 'molfile': '\n     RDKit          2D\n\n 68 70  0  0  1  0  0  0  0  0999 V2000\n    9.1542   -1.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5500   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5417   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5500   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5625   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1667   -1.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1792   -1.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8292   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5542   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8375   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5667   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1625   -1.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1667   -1.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1500   -1.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8417   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8417   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8500   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.9000   -3.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0792   -4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.8292   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.5375   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8292   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5792   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8208   -1.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5917   -3.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4042   -4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4333   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1458   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8250   -4.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3917   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9792   -0.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5417   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5542   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5625   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5625   -0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5667   -0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8500   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.5375   -0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.8292   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4250   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3292   -4.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0792   -5.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4917   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8417    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8417    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5875   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.2667   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0667   -3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8125   -1.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3250   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5875   -3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0667   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3250   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8375    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8042   -4.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1375   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9125    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.5792   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1458   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5917   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8208   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5917    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5792    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1000    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1125    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5917   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.5792   -3.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.2917   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n 10  3  1  1\n  4 12  1  0\n  5 13  1  0\n 16  6  1  1\n 15  7  1  1\n  8  2  1  0\n  9  6  1  0\n 10  1  1  0\n 11  7  1  0\n  8 12  1  6\n 17 13  1  6\n 14  3  1  0\n 15  5  1  0\n 16  4  1  0\n 17  9  1  0\n 18 30  1  0\n 19 41  2  0\n 20 14  1  1\n 21 20  1  0\n  8 22  1  0\n 23 22  1  0\n 28 24  1  6\n 25 23  1  0\n 26 25  2  0\n 27 24  1  0\n 28 11  1  0\n 29 19  1  0\n 30 23  2  0\n 31  2  2  0\n 32  3  2  0\n 33  4  2  0\n 34  5  2  0\n 35  9  2  0\n 36 11  2  0\n 17 37  1  0\n 38 21  2  0\n 20 39  1  0\n 40 27  2  0\n 41 60  1  0\n 42 19  1  0\n 43  1  1  0\n 15 44  1  0\n 16 45  1  0\n 46 37  1  0\n 47 21  1  0\n 48 53  2  0\n 49 56  1  0\n 50 46  1  0\n 51 46  2  0\n 52 50  2  0\n 53 51  1  0\n 10 54  1  0\n 55 48  1  0\n 56 27  1  0\n 57 43  1  0\n 58 39  1  0\n 28 59  1  0\n 60 66  1  0\n 61 49  1  0\n 62 44  1  0\n 63 45  1  0\n 64 45  1  0\n 65 44  1  0\n 66 59  1  0\n 67 58  1  0\n 68 58  1  0\n 54 57  1  0\n 18 26  1  0\n 48 52  1  0\nM  END\n> <chembl_id>\nCHEMBL430319\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C45H71N13O10/c1-24(2)18-33(44(67)68)55-40(63)34-11-9-17-58(34)43(66)32(20-28-21-49-23-51-28)54-42(65)37(26(5)6)57-39(62)31(19-27-12-14-29(59)15-13-27)53-41(64)36(25(3)4)56-38(61)30(52-35(60)22-48-7)10-8-16-50-45(46)47/h12-15,21,23-26,30-34,36-37,48,59H,8-11,16-20,22H2,1-7H3,(H,49,51)(H,52,60)(H,53,64)(H,54,65)(H,55,63)(H,56,61)(H,57,62)(H,67,68)(H4,46,47,50)/t30-,31-,32-,33+,34-,36-,37-/m0/s1', 'standard_inchi_key': 'QIKPCQPNGDUIAC-YEWRTHDFSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[Sar].R.V.Y.V.H.P.[X1010]}$$$$', 'molecule_chembl_id': 'CHEMBL430061'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[Sar].R.V.Y.V.H.P.[X1010]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL430061', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL430061', 'molecule_chembl_id': 'CHEMBL430061', 'parent_chembl_id': 'CHEMBL430061'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C44H63F6N13O10', 'full_mwt': '1048.06', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1048.06', 'mw_monoisotopic': '1047.4725', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C(F)(F)F)C(F)(F)F)C(C)C)C(C)C', 'molfile': '\n     RDKit          2D\n\n 73 75  0  0  1  0  0  0  0  0999 V2000\n   11.0292   -6.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   13.7250   -7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4125   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.7250   -6.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0417   -6.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4292   -6.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9750   -8.0250    0.0000 C  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0\n 22 14  1  0\n 23 33  1  0\n 24 49  2  0\n 13 25  1  0\n 26 25  1  0\n 31 27  1  6\n 28 26  1  0\n 29 28  2  0\n 30 27  1  0\n 31 16  1  0\n 32 24  1  0\n 33 26  2  0\n 34  3  2  0\n 35  6  2  0\n 36  9  2  0\n 37 10  2  0\n 38 14  2  0\n 39 16  2  0\n 22 40  1  0\n 41 21  2  0\n 42 30  2  0\n 43  8  1  0\n 44  8  1  0\n 45  8  1  0\n 46  7  1  0\n 47  7  1  0\n 48  7  1  0\n 49 67  1  0\n 50 24  1  0\n 51  1  1  0\n 19 52  1  0\n 20 53  1  0\n 54 40  1  0\n 55 21  1  0\n 56 61  2  0\n 57 64  1  0\n 58 54  1  0\n 59 54  2  0\n 60 58  2  0\n 61 59  1  0\n 15 62  1  0\n 63 56  1  0\n 64 30  1  0\n 65 51  1  0\n 31 66  1  0\n 67 73  1  0\n 68 57  1  0\n 69 52  1  0\n 70 52  1  0\n 71 53  1  0\n 72 53  1  0\n 73 66  1  0\n 62 65  1  0\n 23 29  1  0\n 56 60  1  0\nM  END\n> <chembl_id>\nCHEMBL430061\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C44H63F6N13O10/c1-21(2)31(60-35(66)26(57-30(65)19-53-5)8-6-14-55-42(51)52)38(69)58-27(16-23-10-12-25(64)13-11-23)36(67)61-32(22(3)4)39(70)59-28(17-24-18-54-20-56-24)40(71)63-15-7-9-29(63)37(68)62-33(41(72)73)34(43(45,46)47)44(48,49)50/h10-13,18,20-22,26-29,31-34,53,64H,6-9,14-17,19H2,1-5H3,(H,54,56)(H,57,65)(H,58,69)(H,59,70)(H,60,66)(H,61,67)(H,62,68)(H,72,73)(H4,51,52,55)/t26-,27-,28-,29-,31-,32-,33-/m0/s1', 'standard_inchi_key': 'DQAHUNYDSZPZQL-NNRFVISYSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[Sar].R.V.Y.V.H.P.[X305]}$$$$', 'molecule_chembl_id': 'CHEMBL216204'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[Sar].R.V.Y.V.H.P.[X305]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL216204', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL216204', 'molecule_chembl_id': 'CHEMBL216204', 'parent_chembl_id': 'CHEMBL216204'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C44H63F6N13O10', 'full_mwt': '1048.06', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1048.06', 'mw_monoisotopic': '1047.4725', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)O)C(C(F)(F)F)C(F)(F)F)C(C)C)C(C)C', 'molfile': '\n     RDKit          2D\n\n 73 75  0  0  1  0  0  0  0  0999 V2000\n   11.0292   -6.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   13.7250   -7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4125   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.7250   -6.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0417   -6.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4292   -6.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9750   -8.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.4792   -8.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3917   -6.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3667   -6.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0000   -6.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9667   -6.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6917   -6.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3792   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7125   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3500   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0125   -6.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9792   -6.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6417   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6792   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.4417   -6.2375    0.0000 C   0  0 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0\n 22 14  1  0\n 23 33  1  0\n 24 49  2  0\n 13 25  1  0\n 26 25  1  0\n 31 27  1  6\n 28 26  1  0\n 29 28  2  0\n 30 27  1  0\n 31 16  1  0\n 32 24  1  0\n 33 26  2  0\n 34  3  2  0\n 35  6  2  0\n 36  9  2  0\n 37 10  2  0\n 38 14  2  0\n 39 16  2  0\n 22 40  1  0\n 41 21  2  0\n 42 30  2  0\n 43  8  1  0\n 44  8  1  0\n 45  8  1  0\n 46  7  1  0\n 47  7  1  0\n 48  7  1  0\n 49 67  1  0\n 50 24  1  0\n 51  1  1  0\n 19 52  1  0\n 20 53  1  0\n 54 40  1  0\n 55 21  1  0\n 56 61  2  0\n 57 64  1  0\n 58 54  1  0\n 59 54  2  0\n 60 58  2  0\n 61 59  1  0\n 15 62  1  0\n 63 56  1  0\n 64 30  1  0\n 65 51  1  0\n 31 66  1  0\n 67 73  1  0\n 68 57  1  0\n 69 52  1  0\n 70 52  1  0\n 71 53  1  0\n 72 53  1  0\n 73 66  1  0\n 62 65  1  0\n 23 29  1  0\n 56 60  1  0\nM  END\n> <chembl_id>\nCHEMBL216204\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C44H63F6N13O10/c1-21(2)31(60-35(66)26(57-30(65)19-53-5)8-6-14-55-42(51)52)38(69)58-27(16-23-10-12-25(64)13-11-23)36(67)61-32(22(3)4)39(70)59-28(17-24-18-54-20-56-24)40(71)63-15-7-9-29(63)37(68)62-33(41(72)73)34(43(45,46)47)44(48,49)50/h10-13,18,20-22,26-29,31-34,53,64H,6-9,14-17,19H2,1-5H3,(H,54,56)(H,57,65)(H,58,69)(H,59,70)(H,60,66)(H,61,67)(H,62,68)(H,72,73)(H4,51,52,55)/t26-,27-,28-,29-,31-,32-,33+/m0/s1', 'standard_inchi_key': 'DQAHUNYDSZPZQL-OUAHTKDLSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.G.G.F.L.R.R.I.R.P.K.L.K.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL415330'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.G.G.F.L.R.R.I.R.P.K.L.K.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL415330', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL415330', 'molecule_chembl_id': 'CHEMBL415330', 'parent_chembl_id': 'CHEMBL415330'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C75H127N25O14', 'full_mwt': '1603.00', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1603.00', 'mw_monoisotopic': '1601.9994', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O', 'molfile': '\n     RDKit          2D\n\n114116  0  0  1  0  0  0  0  0999 V2000\n   24.6917   -3.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   23.3917   -3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   26.3500   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.4917   -3.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.8917   -3.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   26.0458   -3.2167    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0\n   21.1625   11.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   29.5083    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1708   -7.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1417   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.7333    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.7708    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.9000    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4917   -0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2000    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5000    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  6  3  1  6\n  4 13  1  0\n 16  5  1  1\n  6  1  1  0\n  7  5  1  0\n  8 14  1  0\n  9 18  1  0\n 10 22  1  0\n 11 34  1  0\n 12 19  1  0\n 23 13  1  6\n 14 21  1  0\n 15 11  1  0\n 16  4  1  0\n 17  3  1  0\n 18 35  1  0\n 19 32  1  0\n 20 10  1  0\n 21  9  1  0\n 22 15  1  1\n 23  2  1  0\n 24 33  1  0\n 25  8  1  0\n 26 60  2  0\n 27 62  2  0\n 28 61  2  0\n 29 25  1  0\n 30 36  1  0\n 31 29  1  0\n 32  7  1  0\n 33 63  1  0\n 34 17  1  6\n 35 12  1  0\n 36 20  1  1\n 37 45  1  0\n 38 24  1  0\n 39 26  1  0\n 40 27  1  0\n 41 28  1  0\n 42  2  2  0\n 43  3  2  0\n 44  4  2  0\n 45 67  1  0\n 46  7  2  0\n 47  9  2  0\n 48  8  2  0\n 49 10  2  0\n 50 11  2  0\n 51 12  2  0\n 25 52  1  1\n 53 24  2  0\n 54 30  2  0\n 21 55  1  6\n 56 22  1  0\n 57 38  1  0\n 58 31  2  0\n 59 37  2  0\n 60 93  1  0\n 61 92  1  0\n 62 91  1  0\n 63 37  1  0\n 64 28  1  0\n 65 27  1  0\n 66 26  1  0\n 67 31  1  0\n 68 30  1  0\n 69  1  1  0\n 70 16  1  0\n 71 57  1  0\n 38 72  1  1\n 73 80  1  0\n 74 52  1  0\n 75 71  1  0\n 76 71  2  0\n 77 95  1  0\n 78 94  1  0\n 79 76  1  0\n 80 75  2  0\n 81  6  1  0\n 82 73  1  0\n 83 69  1  0\n 84 23  1  0\n 85 55  1  0\n 86 56  1  0\n 35 87  1  1\n 32 88  1  6\n 89 34  1  0\n 90 36  1  0\n 91100  1  0\n 92102  1  0\n 93101  1  0\n 94106  1  0\n 95105  1  0\n 96 70  1  0\n 70 97  1  6\n 98 74  1  0\n 99 74  2  0\n100 84  1  0\n101 87  1  0\n102 88  1  0\n103 90  1  0\n104 89  1  0\n105103  1  0\n106104  1  0\n107 85  1  0\n108 85  1  0\n109 86  1  0\n110 86  1  0\n111 96  1  0\n112 98  2  0\n113 99  1  0\n114112  1  0\n 81 83  1  0\n114113  2  0\n 73 79  2  0\nM  END\n> <chembl_id>\nCHEMBL415330\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C75H127N25O14/c1-7-45(6)61(71(113)96-54(25-17-35-88-75(84)85)72(114)100-36-18-26-58(100)70(112)95-51(22-12-14-32-77)65(107)97-55(37-43(2)3)67(109)92-50(62(79)104)21-11-13-31-76)99-66(108)53(24-16-34-87-74(82)83)93-64(106)52(23-15-33-86-73(80)81)94-68(110)56(38-44(4)5)98-69(111)57(40-46-19-9-8-10-20-46)91-60(103)42-89-59(102)41-90-63(105)49(78)39-47-27-29-48(101)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,101H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H2,79,104)(H,89,102)(H,90,105)(H,91,103)(H,92,109)(H,93,106)(H,94,110)(H,95,112)(H,96,113)(H,97,107)(H,98,111)(H,99,108)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1', 'standard_inchi_key': 'YJLKYUMEUZAMMP-IWIISZHXSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.[Aib].G.F.L.R.R.I.R.P.K.L.K.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL404976'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.[Aib].G.F.L.R.R.I.R.P.K.L.K.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL404976', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL404976', 'molecule_chembl_id': 'CHEMBL404976', 'parent_chembl_id': 'CHEMBL404976'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C77H131N25O14', 'full_mwt': '1631.06', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1631.06', 'mw_monoisotopic': '1630.0307', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O', 'molfile': '\n     RDKit          2D\n\n116118  0  0  1  0  0  0  0  0999 V2000\n   24.6917   -3.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   23.3917   -3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   26.3500   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.4917   -3.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.8917   -3.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   26.0458  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   0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.5708   13.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   31.7667    0.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n  -14.3042   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -13.0083   -5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   27.0417   -4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -15.3458   -5.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.2417   -2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.2042   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   26.2875   -5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.0833   -5.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1792   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.8750    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3958   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2833   -5.2917    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C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.2792   10.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   28.0792    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.1625   11.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   29.5083    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1708   -7.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1417   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.7333    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.7708    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.9000    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4917   -0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2000    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5000    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  6  3  1  6\n  4 14  1  0\n 18  5  1  1\n  6  1  1  0\n  7  5  1  0\n  8 16  1  0\n  9 20  1  0\n 10 26  1  0\n 11 15  1  0\n 12 37  1  0\n 13 21  1  0\n 27 14  1  6\n 15 23  1  0\n 16 25  1  0\n 17 12  1  0\n 18  4  1  0\n 19  3  1  0\n 20 38  1  0\n 21 36  1  0\n 22 10  1  0\n 23 24  1  0\n 24 35  1  0\n 25  9  1  0\n 26 17  1  1\n 27  2  1  0\n 28  8  1  0\n 29 61  2  0\n 30 63  2  0\n 31 62  2  0\n 32 28  1  0\n 33 39  1  0\n 34 32  1  0\n 35 64  1  0\n 36  7  1  0\n 37 19  1  6\n 38 13  1  0\n 39 22  1  1\n 40 11  1  0\n 41 31  1  0\n 42 30  1  0\n 43 29  1  0\n 44  2  2  0\n 45  3  2  0\n 46  4  2  0\n 47  7  2  0\n 48  8  2  0\n 49  9  2  0\n 50 10  2  0\n 51 11  2  0\n 52 12  2  0\n 53 13  2  0\n 28 54  1  1\n 55 24  2  0\n 56 33  2  0\n 25 57  1  6\n 58 26  1  0\n 59 40  1  0\n 60 34  2  0\n 61 94  1  0\n 62 95  1  0\n 63 93  1  0\n 64 34  1  0\n 65 31  1  0\n 66 30  1  0\n 67 29  1  0\n 68 33  1  0\n 69  1  1  0\n 70 18  1  0\n 71 59  1  0\n 40 72  1  1\n 73 80  1  0\n 74 54  1  0\n 75 71  1  0\n 76 71  2  0\n 77 97  1  0\n 78 96  1  0\n 79 76  1  0\n 80 75  2  0\n 81  6  1  0\n 82 73  1  0\n 83 23  1  0\n 84 23  1  0\n 85 69  1  0\n 86 27  1  0\n 87 57  1  0\n 88 58  1  0\n 38 89  1  1\n 36 90  1  6\n 91 37  1  0\n 92 39  1  0\n 93102  1  0\n 94104  1  0\n 95103  1  0\n 96108  1  0\n 97107  1  0\n 98 70  1  0\n 70 99  1  6\n100 74  1  0\n101 74  2  0\n102 86  1  0\n103 89  1  0\n104 90  1  0\n105 92  1  0\n106 91  1  0\n107105  1  0\n108106  1  0\n109 87  1  0\n110 87  1  0\n111 88  1  0\n112 88  1  0\n113 98  1  0\n114100  2  0\n115101  1  0\n116114  1  0\n 81 85  1  0\n116115  2  0\n 73 79  2  0\nM  END\n> <chembl_id>\nCHEMBL404976\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C77H131N25O14/c1-9-46(6)61(71(114)97-55(27-19-37-90-76(86)87)72(115)102-38-20-28-59(102)70(113)96-52(24-14-16-34-79)65(108)98-56(39-44(2)3)67(110)93-51(62(81)105)23-13-15-33-78)100-66(109)54(26-18-36-89-75(84)85)94-64(107)53(25-17-35-88-74(82)83)95-68(111)57(40-45(4)5)99-69(112)58(42-47-21-11-10-12-22-47)92-60(104)43-91-73(116)77(7,8)101-63(106)50(80)41-48-29-31-49(103)32-30-48/h10-12,21-22,29-32,44-46,50-59,61,103H,9,13-20,23-28,33-43,78-80H2,1-8H3,(H2,81,105)(H,91,116)(H,92,104)(H,93,110)(H,94,107)(H,95,111)(H,96,113)(H,97,114)(H,98,108)(H,99,112)(H,100,109)(H,101,106)(H4,82,83,88)(H4,84,85,89)(H4,86,87,90)/t46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-/m0/s1', 'standard_inchi_key': 'BXGXJEMEYIJXSW-QGLCVQHVSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].[X127].E.[X2320].[am]}$$$$', 'molecule_chembl_id': 'CHEMBL273628'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].[X127].E.[X2320].[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL273628', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL273628', 'molecule_chembl_id': 'CHEMBL273628', 'parent_chembl_id': 'CHEMBL273628'}, 'molecule_properties': {'alogp': '0.89', 'aromatic_rings': 1, 'cx_logd': '-5.99', 'cx_logp': '0.27', 'cx_most_apka': '1.79', 'cx_most_bpka': None, 'full_molformula': 'C26H39N4O10P', 'full_mwt': '598.59', 'hba': 7, 'hba_lipinski': 14, 'hbd': 7, 'hbd_lipinski': 8, 'heavy_atoms': 41, 'molecular_species': 'ACID', 'mw_freebase': '598.59', 'mw_monoisotopic': '598.2404', 'np_likeness_score': '0.33', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '234.45', 'qed_weighted': '0.13', 'ro3_pass': 'N', 'rtb': 16}, 'molecule_structures': {'canonical_smiles': 'CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC1CCCCC1)C(N)=O', 'molfile': '\n     RDKit          2D\n\n 41 42  0  0  0  0  0  0  0  0999 V2000\n   -4.7201    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9405    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.3169    2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.4728    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.2524    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.8760    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8492    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.0696    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4460    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6019   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0428    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7368    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8927    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6722    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8282    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1400    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7636   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6077   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8282   -1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6722   -2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8927   -2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2690   -1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4250   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2045   -0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6991    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4786    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9782   -0.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6664    0.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3604   -0.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5432   -0.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3814   -0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1987   -0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2045    2.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6077    2.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2959    0.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0754    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5105   -2.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8223   -3.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4765   -2.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1437   -3.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6664   -3.0512    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0\n  1  6  1  0\n  2  3  1  0\n  3  4  1  0\n  4  5  1  0\n  4  7  1  0\n  5  6  1  0\n  7  8  1  0\n  8  9  1  0\n 10  9  1  0\n  9 28  1  1\n 10 27  1  0\n 10 31  2  0\n 11 12  1  0\n 11 28  1  0\n 11 32  2  0\n 12 13  1  0\n 12 29  1  6\n 13 14  1  0\n 14 15  1  0\n 15 33  2  0\n 15 34  1  0\n 16 17  1  0\n 16 29  1  0\n 16 35  2  0\n 17 18  1  0\n 17 30  1  1\n 18 19  1  0\n 19 20  2  0\n 19 24  1  0\n 20 21  1  0\n 21 22  2  0\n 22 23  1  0\n 22 37  1  0\n 23 24  2  0\n 25 26  1  0\n 25 30  1  0\n 25 36  2  0\n 37 41  1  0\n 38 41  2  0\n 39 41  1  0\n 40 41  1  0\nM  END\n> <chembl_id>\nCHEMBL273628\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C26H39N4O10P/c1-16(31)28-22(15-18-7-10-19(11-8-18)40-41(37,38)39)26(36)30-21(13-14-23(32)33)25(35)29-20(24(27)34)12-9-17-5-3-2-4-6-17/h7-8,10-11,17,20-22H,2-6,9,12-15H2,1H3,(H2,27,34)(H,28,31)(H,29,35)(H,30,36)(H,32,33)(H2,37,38,39)/t20-,21+,22+/m1/s1', 'standard_inchi_key': 'MYZLOAXXVDGNMQ-FSSWDIPSSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL217047'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL217047', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL217047', 'molecule_chembl_id': 'CHEMBL217047', 'parent_chembl_id': 'CHEMBL217047'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C52H90N20O13S3', 'full_mwt': '1299.62', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 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85 75  1  0\n 86 77  1  0\n 87 76  1  0\n 88 87  1  0\n 73 62  2  0\nM  END\n> <chembl_id>\nCHEMBL217047\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C52H90N20O13S3/c1-25(2)39(49(84)70-36(24-88)48(83)72-40(26(3)4)50(85)69-35(23-87)46(81)65-30(41(56)76)10-7-17-61-51(57)58)71-45(80)32(11-8-18-62-52(59)60)66-44(79)31(9-5-6-16-53)64-38(75)21-63-43(78)33(20-37(55)74)67-47(82)34(22-86)68-42(77)29(54)19-27-12-14-28(73)15-13-27/h12-15,25-26,29-36,39-40,73,86-88H,5-11,16-24,53-54H2,1-4H3,(H2,55,74)(H2,56,76)(H,63,78)(H,64,75)(H,65,81)(H,66,79)(H,67,82)(H,68,77)(H,69,85)(H,70,84)(H,71,80)(H,72,83)(H4,57,58,61)(H4,59,60,62)/t29-,30-,31-,32-,33-,34-,35-,36-,39-,40-/m0/s1', 'standard_inchi_key': 'XQVBLENYHQYYRF-ZRUUCOTKSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL216084'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL216084', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL216084', 'molecule_chembl_id': 'CHEMBL216084', 'parent_chembl_id': 'CHEMBL216084'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C54H92N20O14S3', 'full_mwt': '1341.66', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 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-2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 19  1  0\n  3  5  1  0\n  4 18  1  0\n  5 14  1  0\n  6 17  1  0\n  7 15  1  0\n  8  4  1  0\n  9 13  1  0\n 10  2  1  0\n 11  1  1  0\n 12 21  1  0\n 13 16  1  0\n 14 11  1  0\n 15 10  1  0\n 16  6  1  0\n 17 22  1  0\n 18  1  1  0\n 19  3  1  0\n 20  7  1  0\n 21 34  1  0\n 22 24  1  0\n 22 23  1  1\n 24 33  1  0\n 25  9  1  0\n 26 55  2  0\n 27 54  2  0\n 28 37  1  0\n 29 25  1  0\n 30 36  1  0\n 31 23  1  0\n 32 30  1  0\n 33 56  1  0\n 34  8  1  0\n 35 29  1  0\n 36 12  1  0\n 37 20  1  0\n 38 27  1  0\n 39 26  1  0\n 40  1  2  0\n 41  2  2  0\n 42  5  2  0\n 43  7  2  0\n 44  6  2  0\n 45  8  2  0\n 46  9  2  0\n 47 12  2  0\n 25 48  1  1\n 49 24  2  0\n 50 28  2  0\n 51 31  2  0\n 52 32  2  0\n 53 35  2  0\n 54 81  1  0\n 55 82  1  0\n 56 32  1  0\n 57 26  1  0\n 58 27  1  0\n 59 28  1  0\n 19 60  1  1\n 18 61  1  1\n 62 31  1  0\n 63 48  1  0\n 64 74  2  0\n 65 70  1  0\n 66 69  1  0\n 67 68  1  0\n 16 68  1  6\n 14 69  1  6\n 15 70  1  6\n 71 63  1  0\n 72 63  2  0\n 73 83  1  0\n 74 72  1  0\n 75 71  2  0\n 76 64  1  0\n 77 35  1  0\n 34 78  1  6\n 36 79  1  1\n 37 80  1  1\n 81 89  1  0\n 82 88  1  0\n 83 91  1  0\n 84 61  1  0\n 85 61  1  0\n 86 60  1  0\n 87 60  1  0\n 88 80  1  0\n 89 78  1  0\n 90 79  1  0\n 91 90  1  0\n 64 75  1  0\nM  END\n> <chembl_id>\nCHEMBL216084\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C54H92N20O14S3/c1-26(2)41(51(87)72-38(25-91)50(86)74-42(27(3)4)52(88)71-37(24-90)48(84)67-31(43(57)79)11-8-18-62-53(58)59)73-46(82)33(12-9-19-63-54(60)61)68-45(81)32(10-6-7-17-55)66-40(78)22-64-44(80)35(21-39(56)77)69-49(85)36(23-89)70-47(83)34(65-28(5)75)20-29-13-15-30(76)16-14-29/h13-16,26-27,31-38,41-42,76,89-91H,6-12,17-25,55H2,1-5H3,(H2,56,77)(H2,57,79)(H,64,80)(H,65,75)(H,66,78)(H,67,84)(H,68,81)(H,69,85)(H,70,83)(H,71,88)(H,72,87)(H,73,82)(H,74,86)(H4,58,59,62)(H4,60,61,63)/t31-,32-,33-,34-,35-,36-,37-,38-,41-,42-/m0/s1', 'standard_inchi_key': 'NXUYESGMEGQAIP-YJXLSMLFSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': 'MAGAININ 2', 'helm_notation': 'PEPTIDE1{G.I.G.K.F.L.H.S.A.K.K.F.G.K.A.F.V.G.E.I.M.N.S}$$$$', 'molecule_chembl_id': 'CHEMBL414933'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{G.I.G.K.F.L.H.S.A.K.K.F.G.K.A.F.V.G.E.I.M.N.S}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL414933', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL414933', 'molecule_chembl_id': 'CHEMBL414933', 'parent_chembl_id': 'CHEMBL414933'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C114H180N30O29S', 'full_mwt': '2466.94', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '2466.94', 'mw_monoisotopic': '2465.3253', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(C)C', 'molfile': '\n     RDKit          2D\n\n174177  0  0  1  0  0  0  0  0999 V2000\n   16.7542   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.3167   -2.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8625   -2.6917    0.0000 N   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1  0\n 59 52  1  0\n 60 51  1  0\n 61105  1  0\n 62104  1  0\n 63106  1  0\n 64 14  1  0\n 65 12  1  0\n 66 15  1  0\n 67 13  1  0\n 68 56  2  0\n 69 48  1  0\n 70 17  1  0\n 71 16  1  0\n 72110  1  0\n 73 50  2  0\n 74  1  2  0\n 75  4  2  0\n 76  5  2  0\n 77  6  2  0\n 78  8  2  0\n 79  7  2  0\n 80 10  2  0\n 81  9  2  0\n 82 17  2  0\n 83 11  2  0\n 84 13  2  0\n 85 15  2  0\n 86 14  2  0\n 87 12  2  0\n 88 16  2  0\n 42 89  1  0\n 41 90  1  0\n 46 91  1  0\n 92 39  2  0\n 93 38  2  0\n 94 40  2  0\n 95 45  2  0\n 43 96  1  0\n 97 54  2  0\n 98 58  2  0\n 99 60  2  0\n100 59  2  0\n101 69  2  0\n102 72  2  0\n 57103  1  0\n104 58  1  0\n105 59  1  0\n106 60  1  0\n 27107  1  0\n108 54  1  0\n 36109  1  0\n110103  1  0\n 47111  1  0\n112 45  1  0\n 55113  1  0\n114 72  1  0\n115 91  1  0\n116 89  1  0\n117 90  1  0\n118130  1  0\n 20119  1  0\n 29120  1  0\n121126  1  0\n122137  1  0\n123139  1  0\n124140  1  0\n125138  1  0\n126 69  1  0\n127120  1  0\n128119  1  0\n129 96  1  0\n130113  1  0\n 67131  1  0\n 66132  1  0\n 71133  1  0\n 70134  1  0\n 64135  1  1\n 65136  1  1\n137160  1  0\n138159  1  0\n139161  1  0\n140158  1  0\n141111  1  0\n142107  1  0\n143118  1  0\n144109  1  0\n145109  1  0\n111146  1  1\n107147  1  1\n148115  2  0\n149117  2  0\n150115  1  0\n151116  2  0\n152116  1  0\n153117  1  0\n154131  1  0\n155132  1  0\n156134  1  0\n157133  1  0\n158157  1  0\n159155  1  0\n160156  1  0\n161154  1  0\n162129  1  0\n163129  1  0\n164142  1  0\n165141  1  0\n166149  1  0\n167150  2  0\n168151  1  0\n169152  2  0\n170148  1  0\n171153  2  0\n172171  1  0\n173167  1  0\n174169  1  0\n166172  2  0\n170173  2  0\n 44 68  1  0\n174168  2  0\nM  END\n> <chembl_id>\nCHEMBL414933\n\n> <chembl_pref_name>\nMAGAININ 2', 'standard_inchi': 'InChI=1S/C114H180N30O29S/c1-12-65(7)94(142-88(148)55-119)112(170)124-59-90(150)129-74(38-24-28-45-116)100(158)137-81(51-70-33-19-15-20-34-70)106(164)135-79(49-63(3)4)105(163)138-83(53-72-56-121-62-125-72)107(165)140-85(60-145)110(168)127-67(9)96(154)131-75(39-25-29-46-117)101(159)132-76(40-26-30-47-118)102(160)136-80(50-69-31-17-14-18-32-69)98(156)122-57-89(149)128-73(37-23-27-44-115)99(157)126-68(10)97(155)134-82(52-71-35-21-16-22-36-71)109(167)143-93(64(5)6)111(169)123-58-91(151)130-77(41-42-92(152)153)104(162)144-95(66(8)13-2)113(171)133-78(43-48-174-11)103(161)139-84(54-87(120)147)108(166)141-86(61-146)114(172)173/h14-22,31-36,56,62-68,73-86,93-95,145-146H,12-13,23-30,37-55,57-61,115-119H2,1-11H3,(H2,120,147)(H,121,125)(H,122,156)(H,123,169)(H,124,170)(H,126,157)(H,127,168)(H,128,149)(H,129,150)(H,130,151)(H,131,154)(H,132,159)(H,133,171)(H,134,155)(H,135,164)(H,136,160)(H,137,158)(H,138,163)(H,139,161)(H,140,165)(H,141,166)(H,142,148)(H,143,167)(H,144,162)(H,152,153)(H,172,173)/t65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,93-,94-,95-/m0/s1', 'standard_inchi_key': 'MGIUUAHJVPPFEV-ABXDCCGRSA-N'}, 'molecule_synonyms': [{'molecule_synonym': 'Magainin 2', 'syn_type': 'OTHER', 'synonyms': 'Magainin 2'}], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': 'MAGAININ 2', 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].K.K.Y.I.K.V.F.V.F.K.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL216243'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].K.K.Y.I.K.V.F.V.F.K.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL216243', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL216243', 'molecule_chembl_id': 'CHEMBL216243', 'parent_chembl_id': 'CHEMBL216243'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C69H109N15O12', 'full_mwt': '1340.72', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1340.72', 'mw_monoisotopic': '1339.8380', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C', 'molfile': '\n     RDKit          2D\n\n 96 98  0  0  1  0  0  0  0  0999 V2000\n    8.4792   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6917   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2667   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2917   -1.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8667   -1.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0792   -1.1875    0.0000 N   0  0  0  0  0  0  0  0  0  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1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.5042    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.2042    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9917    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9917    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.2042    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 17  1  0\n  3 19  1  0\n  4  8  1  0\n 18  5  1  6\n 16  6  1  6\n  7  5  1  0\n  8 22  1  0\n  9  6  1  0\n 10 24  1  0\n 11 15  1  0\n 12 20  1  0\n 13  2  1  0\n 14  1  1  0\n 23 15  1  1\n 16  1  1  0\n 17  4  1  6\n 18  3  1  0\n 27 19  1  1\n 28 20  1  6\n 21 10  1  0\n 22 14  1  1\n 23  7  1  0\n 24 13  1  1\n 25 31  1  0\n 30 26  1  1\n 27  9  1  0\n 28 11  1  0\n 29 26  1  0\n 30 12  1  0\n 31 21  1  6\n 32  2  2  0\n 33  3  2  0\n 34  1  2  0\n 35  7  2  0\n 36  8  2  0\n 37  9  2  0\n 38 10  2  0\n 39 11  2  0\n 40 12  2  0\n 23 41  1  0\n 24 42  1  0\n 22 43  1  0\n 44 25  2  0\n 45 29  2  0\n 46 25  1  0\n 17 47  1  0\n 16 48  1  0\n 18 49  1  0\n 50 41  1  0\n 51 60  2  0\n 52 43  1  0\n 53 42  1  0\n 54 50  1  0\n 55 50  2  0\n 56 68  1  0\n 57 69  1  0\n 58 71  1  0\n 59 70  1  0\n 60 55  1  0\n 61 54  2  0\n 62 51  1  0\n 63 29  1  0\n 28 64  1  0\n 27 65  1  0\n 30 66  1  0\n 31 67  1  0\n 68 88  1  0\n 69 89  1  0\n 70 87  1  0\n 71 86  1  0\n 72 49  1  0\n 73 48  1  0\n 74 47  1  0\n 75 47  1  0\n 76 48  1  0\n 49 77  1  1\n 78 53  1  0\n 79 52  1  0\n 80 53  2  0\n 81 52  2  0\n 82 64  1  0\n 83 67  1  0\n 84 66  1  0\n 85 65  1  0\n 86 82  1  0\n 87 83  1  0\n 88 85  1  0\n 89 84  1  0\n 90 72  1  0\n 91 79  2  0\n 92 78  2  0\n 93 80  1  0\n 94 81  1  0\n 95 94  2  0\n 96 93  2  0\n 95 91  1  0\n 96 92  1  0\n 51 61  1  0\nM  END\n> <chembl_id>\nCHEMBL216243\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C69H109N15O12/c1-8-44(6)59(84-66(93)55(41-48-31-33-49(86)34-32-48)79-62(89)52(29-17-21-37-72)77-61(88)51(75-45(7)85)28-16-20-36-71)69(96)78-53(30-18-22-38-73)63(90)82-57(42(2)3)67(94)81-56(40-47-25-13-10-14-26-47)65(92)83-58(43(4)5)68(95)80-54(39-46-23-11-9-12-24-46)64(91)76-50(60(74)87)27-15-19-35-70/h9-14,23-26,31-34,42-44,50-59,86H,8,15-22,27-30,35-41,70-73H2,1-7H3,(H2,74,87)(H,75,85)(H,76,91)(H,77,88)(H,78,96)(H,79,89)(H,80,95)(H,81,94)(H,82,90)(H,83,92)(H,84,93)/t44-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1', 'standard_inchi_key': 'HPUKVMBONYXJRM-YBMCJPMXSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{K.K.Y.I.K.V.F.V.F.K.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL273655'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{K.K.Y.I.K.V.F.V.F.K.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL273655', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL273655', 'molecule_chembl_id': 'CHEMBL273655', 'parent_chembl_id': 'CHEMBL273655'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C67H107N15O11', 'full_mwt': '1298.69', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1298.69', 'mw_monoisotopic': '1297.8274', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C', 'molfile': '\n     RDKit          2D\n\n 93 95  0  0  1  0  0  0  0  0999 V2000\n    8.4792   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6917   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2667   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2917   -1.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8667   -1.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0792   -1.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1625   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5917   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.8042   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0542   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.4000   -1.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1875   -1.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.0500   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7625   -1.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9917   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5667   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9750   -1.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   15.5042   -1.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   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11.2917   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.8042    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.9042   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0542   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.9042   -3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3750    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.0500    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0542   -3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.0500    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8667   -3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.5042    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.2042    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9917    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2917    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.2042    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9917    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 17  1  0\n  3 19  1  0\n  4  8  1  0\n 18  5  1  6\n 16  6  1  6\n  7  5  1  0\n  8 22  1  0\n  9  6  1  0\n 10 24  1  0\n 11 15  1  0\n 12  2  1  0\n 13  1  1  0\n 14 21  1  0\n 23 15  1  1\n 16  1  1  0\n 17  4  1  6\n 18  3  1  0\n 26 19  1  1\n 20 10  1  0\n 27 21  1  6\n 22 13  1  1\n 23  7  1  0\n 24 12  1  1\n 25 28  1  0\n 26  9  1  0\n 27 11  1  0\n 28 20  1  6\n 29  1  2  0\n 30  2  2  0\n 31  3  2  0\n 32  8  2  0\n 33  7  2  0\n 34  9  2  0\n 35 10  2  0\n 36 11  2  0\n 37 14  2  0\n 23 38  1  0\n 22 39  1  0\n 24 40  1  0\n 41 25  2  0\n 42 14  1  0\n 43 25  1  0\n 17 44  1  0\n 16 45  1  0\n 18 46  1  0\n 47 38  1  0\n 48 58  2  0\n 42 49  1  1\n 50 39  1  0\n 51 40  1  0\n 52 47  1  0\n 53 47  2  0\n 54 67  1  0\n 55 66  1  0\n 56 68  1  0\n 57 65  1  0\n 58 53  1  0\n 59 52  2  0\n 60 48  1  0\n 26 61  1  0\n 27 62  1  0\n 28 63  1  0\n 42 64  1  0\n 65 84  1  0\n 66 82  1  0\n 67 85  1  0\n 68 83  1  0\n 69 46  1  0\n 70 44  1  0\n 71 44  1  0\n 72 45  1  0\n 73 45  1  0\n 46 74  1  1\n 75 50  1  0\n 76 51  2  0\n 77 50  2  0\n 78 51  1  0\n 79 63  1  0\n 80 61  1  0\n 81 62  1  0\n 82 79  1  0\n 83 80  1  0\n 84 86  1  0\n 85 81  1  0\n 86 64  1  0\n 87 69  1  0\n 88 78  2  0\n 89 76  1  0\n 90 77  1  0\n 91 75  2  0\n 92 88  1  0\n 93 90  2  0\n 93 91  1  0\n 89 92  2  0\n 48 59  1  0\nM  END\n> <chembl_id>\nCHEMBL273655\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C67H107N15O11/c1-7-43(6)57(82-64(90)53(40-46-30-32-47(83)33-31-46)77-60(86)50(28-16-20-36-70)75-59(85)48(72)26-14-18-34-68)67(93)76-51(29-17-21-37-71)61(87)80-55(41(2)3)65(91)79-54(39-45-24-12-9-13-25-45)63(89)81-56(42(4)5)66(92)78-52(38-44-22-10-8-11-23-44)62(88)74-49(58(73)84)27-15-19-35-69/h8-13,22-25,30-33,41-43,48-57,83H,7,14-21,26-29,34-40,68-72H2,1-6H3,(H2,73,84)(H,74,88)(H,75,85)(H,76,93)(H,77,86)(H,78,92)(H,79,91)(H,80,87)(H,81,89)(H,82,90)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1', 'standard_inchi_key': 'UGESEWVZKXWAEI-BFBRGCENSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{K.Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL436867'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{K.Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL436867', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL436867', 'molecule_chembl_id': 'CHEMBL436867', 'parent_chembl_id': 'CHEMBL436867'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C58H102N22O14S3', 'full_mwt': '1427.80', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1427.80', 'mw_monoisotopic': '1426.7108', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O', 'molfile': '\n     RDKit          2D\n\n 97 97  0  0  1  0  0  0  0  0999 V2000\n   16.2042   -3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.5000   -3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.0667   -3.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7667   -3.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   18.3542   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4625   -2.9667    0.0000 C   0  0  0  0  0  0  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  -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4625   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0292   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3375   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1875   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   24.0792   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0542   -5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   24.7917   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4417   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0000   -5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6167   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7667   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.2042   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.5000   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.0667   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0\n 39 29  1  0\n 40  1  2  0\n 41  2  2  0\n 42  5  2  0\n 43  7  2  0\n 44  6  2  0\n 45  8  2  0\n 46  9  2  0\n 47 12  2  0\n 48 17  2  0\n 27 49  1  1\n 50 26  2  0\n 51 30  2  0\n 52 32  2  0\n 53 33  2  0\n 54 17  1  0\n 55 84  1  0\n 56 83  1  0\n 57 33  1  0\n 58 28  1  0\n 59 29  1  0\n 60 30  1  0\n 20 61  1  1\n 19 62  1  1\n 63 32  1  0\n 64 49  1  0\n 65 78  2  0\n 66 54  1  0\n 67 71  1  0\n 68 70  1  0\n 69 72  1  0\n 15 70  1  6\n 16 71  1  6\n 14 72  1  6\n 73 64  1  0\n 74 64  2  0\n 75 87  1  0\n 76 86  1  0\n 77 73  2  0\n 78 74  1  0\n 79 65  1  0\n 35 80  1  6\n 36 81  1  1\n 37 82  1  1\n 83 93  1  0\n 84 92  1  0\n 54 85  1  6\n 86 96  1  0\n 87 95  1  0\n 88 61  1  0\n 89 61  1  0\n 90 62  1  0\n 91 62  1  0\n 92 82  1  0\n 93 80  1  0\n 94 81  1  0\n 95 94  1  0\n 96 97  1  0\n 97 85  1  0\n 65 77  1  0\nM  END\n> <chembl_id>\nCHEMBL436867\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C58H102N22O14S3/c1-29(2)44(55(93)78-41(28-97)54(92)80-45(30(3)4)56(94)77-40(27-96)52(90)72-34(46(63)84)13-9-21-68-57(64)65)79-50(88)36(14-10-22-69-58(66)67)73-49(87)35(12-6-8-20-60)71-43(83)25-70-48(86)38(24-42(62)82)75-53(91)39(26-95)76-51(89)37(23-31-15-17-32(81)18-16-31)74-47(85)33(61)11-5-7-19-59/h15-18,29-30,33-41,44-45,81,95-97H,5-14,19-28,59-61H2,1-4H3,(H2,62,82)(H2,63,84)(H,70,86)(H,71,83)(H,72,90)(H,73,87)(H,74,85)(H,75,91)(H,76,89)(H,77,94)(H,78,93)(H,79,88)(H,80,92)(H4,64,65,68)(H4,66,67,69)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1', 'standard_inchi_key': 'JLPWKBUSJXRYAR-OBBNUJHBSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{K.K.Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL217796'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{K.K.Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL217796', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL217796', 'molecule_chembl_id': 'CHEMBL217796', 'parent_chembl_id': 'CHEMBL217796'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C64H114N24O15S3', 'full_mwt': '1555.97', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1555.97', 'mw_monoisotopic': '1554.8058', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O', 'molfile': '\n     RDKit          2D\n\n106106  0  0  1  0  0  0  0  0999 V2000\n   16.4417   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.7417   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.3042   -4.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   15.0125   -4.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   18.5917   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7042   -4.0667    0.0000 C   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12.1417   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1625   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2 22  1  0\n  3  5  1  0\n  4 20  1  0\n  5 15  1  0\n  6 19  1  0\n  7 16  1  0\n  8  4  1  0\n  9 14  1  0\n 10  2  1  0\n 11  1  1  0\n 12 21  1  0\n 13 24  1  0\n 14 17  1  0\n 15 11  1  0\n 16 10  1  0\n 17  6  1  0\n 18 25  1  0\n 19 26  1  0\n 20  1  1  0\n 21 29  1  0\n 22  3  1  0\n 23  7  1  0\n 24 37  1  0\n 25 38  1  0\n 26 28  1  0\n 26 27  1  1\n 28 36  1  0\n 29  9  1  0\n 30 60  2  0\n 31 59  2  0\n 32 40  1  0\n 33 39  1  0\n 34 27  1  0\n 35 33  1  0\n 36 61  1  0\n 37  8  1  0\n 38 12  1  0\n 39 13  1  0\n 40 23  1  0\n 41 31  1  0\n 42 30  1  0\n 43  2  2  0\n 44  1  2  0\n 45  5  2  0\n 46  6  2  0\n 47  7  2  0\n 48  8  2  0\n 49  9  2  0\n 50 12  2  0\n 51 13  2  0\n 52 18  2  0\n 29 53  1  1\n 54 28  2  0\n 55 32  2  0\n 56 34  2  0\n 57 35  2  0\n 58 18  1  0\n 59 90  1  0\n 60 89  1  0\n 61 35  1  0\n 62 30  1  0\n 63 31  1  0\n 64 32  1  0\n 20 65  1  1\n 22 66  1  1\n 67 34  1  0\n 68 53  1  0\n 69 82  2  0\n 70 58  1  0\n 71 76  1  0\n 72 75  1  0\n 73 74  1  0\n 17 74  1  6\n 15 75  1  6\n 16 76  1  6\n 77 68  1  0\n 78 68  2  0\n 79 94  1  0\n 80 92  1  0\n 81 93  1  0\n 82 78  1  0\n 83 77  2  0\n 84 69  1  0\n 37 85  1  6\n 38 86  1  6\n 39 87  1  1\n 40 88  1  1\n 89 99  1  0\n 90100  1  0\n 58 91  1  1\n 92104  1  0\n 93103  1  0\n 94105  1  0\n 95 66  1  0\n 96 65  1  0\n 97 65  1  0\n 98 66  1  0\n 99 85  1  0\n100 88  1  0\n101 86  1  0\n102 87  1  0\n103106  1  0\n104101  1  0\n105102  1  0\n106 91  1  0\n 69 83  1  0\nM  END\n> <chembl_id>\nCHEMBL217796\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C64H114N24O15S3/c1-33(2)49(61(102)86-46(32-106)60(101)88-50(34(3)4)62(103)85-45(31-105)58(99)79-38(51(70)92)16-11-25-75-63(71)72)87-56(97)41(17-12-26-76-64(73)74)81-54(95)39(14-6-9-23-66)78-48(91)29-77-53(94)43(28-47(69)90)83-59(100)44(30-104)84-57(98)42(27-35-18-20-36(89)21-19-35)82-55(96)40(15-7-10-24-67)80-52(93)37(68)13-5-8-22-65/h18-21,33-34,37-46,49-50,89,104-106H,5-17,22-32,65-68H2,1-4H3,(H2,69,90)(H2,70,92)(H,77,94)(H,78,91)(H,79,99)(H,80,93)(H,81,95)(H,82,96)(H,83,100)(H,84,98)(H,85,103)(H,86,102)(H,87,97)(H,88,101)(H4,71,72,75)(H4,73,74,76)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-,50-/m0/s1', 'standard_inchi_key': 'KHPCFJOMNVYIJC-RWCVIACYSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{F.Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL267789'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{F.Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL267789', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL267789', 'molecule_chembl_id': 'CHEMBL267789', 'parent_chembl_id': 'CHEMBL267789'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C61H99N21O14S3', 'full_mwt': '1446.80', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 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1  0\n 67 79  1  0\n 99 98  2  0\nM  END\n> <chembl_id>\nCHEMBL267789\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C61H99N21O14S3/c1-31(2)47(58(95)80-44(30-99)57(94)82-48(32(3)4)59(96)79-43(29-98)55(92)74-37(49(65)86)15-10-22-70-60(66)67)81-53(90)39(16-11-23-71-61(68)69)75-52(89)38(14-8-9-21-62)73-46(85)27-72-51(88)41(26-45(64)84)77-56(93)42(28-97)78-54(91)40(25-34-17-19-35(83)20-18-34)76-50(87)36(63)24-33-12-6-5-7-13-33/h5-7,12-13,17-20,31-32,36-44,47-48,83,97-99H,8-11,14-16,21-30,62-63H2,1-4H3,(H2,64,84)(H2,65,86)(H,72,88)(H,73,85)(H,74,92)(H,75,89)(H,76,87)(H,77,93)(H,78,91)(H,79,96)(H,80,95)(H,81,90)(H,82,94)(H4,66,67,70)(H4,68,69,71)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,47-,48-/m0/s1', 'standard_inchi_key': 'ONBQNRVUNYJJKA-NXWDIHGISA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.A.G.[X56]}$$$$', 'molecule_chembl_id': 'CHEMBL13695'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.A.G.[X56]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL13695', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL13695', 'molecule_chembl_id': 'CHEMBL13695', 'parent_chembl_id': 'CHEMBL13695'}, 'molecule_properties': {'alogp': '0.09', 'aromatic_rings': 2, 'cx_logd': '-1.73', 'cx_logp': '-1.58', 'cx_most_apka': '3.91', 'cx_most_bpka': '7.73', 'full_molformula': 'C24H30N4O6', 'full_mwt': '470.53', 'hba': 6, 'hba_lipinski': 10, 'hbd': 6, 'hbd_lipinski': 7, 'heavy_atoms': 34, 'molecular_species': 'ACID', 'mw_freebase': '470.53', 'mw_monoisotopic': '470.2165', 'np_likeness_score': '-0.08', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 1, 'psa': '170.85', 'qed_weighted': '0.27', 'ro3_pass': 'N', 'rtb': 11}, 'molecule_structures': {'canonical_smiles': 'C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@](C)(Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 34 35  0  0  1  0  0  0  0  0999 V2000\n    7.2042   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0375   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5542   -2.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7250   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6000   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6792   -2.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1625   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1167   -3.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0792   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5167   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2042   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0375   -3.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7250   -2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6000   -2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5167   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1625   -3.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6417   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9917   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2417   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9917   -3.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9542   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7250   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9917   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4750   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4750   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9542   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2000   -2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4292   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0792   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7250   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2417   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7667   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2417   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7667   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0\n  3  9  1  0\n  4  1  1  0\n  5  8  1  0\n  6  1  1  0\n  7  6  1  0\n  8 17  1  0\n  9  5  1  0\n 10  2  1  0\n  1 11  1  1\n 12  2  2  0\n 13  4  2  0\n 14  5  2  0\n 10 15  1  1\n 16  7  2  0\n 17  7  1  0\n 18 15  1  0\n 19  4  1  0\n 20 10  1  0\n 21 26  1  0\n 22 11  1  0\n 23 18  2  0\n 24 18  1  0\n 25 23  1  0\n 26 24  2  0\n 27  1  1  0\n 28 21  1  0\n  9 29  1  6\n 30 22  2  0\n 31 22  1  0\n 32 31  2  0\n 33 30  1  0\n 34 32  1  0\n 33 34  2  0\n 21 25  2  0\nM  END\n> <chembl_id>\nCHEMBL13695\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C24H30N4O6/c1-15(27-22(32)19(25)12-16-8-10-18(29)11-9-16)21(31)26-14-20(30)28-24(2,23(33)34)13-17-6-4-3-5-7-17/h3-11,15,19,29H,12-14,25H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)/t15-,19-,24-/m0/s1', 'standard_inchi_key': 'GULHWXJLFXXWGL-KFSOKAEPSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[X870].A.G.[dF].[dL]}$$$$', 'molecule_chembl_id': 'CHEMBL13665'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[X870].A.G.[dF].[dL]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL13665', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL13665', 'molecule_chembl_id': 'CHEMBL13665', 'parent_chembl_id': 'CHEMBL13665'}, 'molecule_properties': {'alogp': '0.62', 'aromatic_rings': 2, 'cx_logd': '-0.95', 'cx_logp': '-0.86', 'cx_most_apka': '4.00', 'cx_most_bpka': '7.98', 'full_molformula': 'C30H41N5O7', 'full_mwt': '583.69', 'hba': 7, 'hba_lipinski': 12, 'hbd': 7, 'hbd_lipinski': 8, 'heavy_atoms': 42, 'molecular_species': 'ACID', 'mw_freebase': '583.69', 'mw_monoisotopic': '583.3006', 'np_likeness_score': '-0.06', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '199.95', 'qed_weighted': '0.16', 'ro3_pass': 'N', 'rtb': 15}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@](C)(N)Cc1ccc(O)cc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 42 43  0  0  1  0  0  0  0  0999 V2000\n    2.5792   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2667   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7917   -3.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1042   -3.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0625   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1417   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7500   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3125   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8292   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2292   -3.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7042   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6667   -3.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6250   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0625   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5792   -4.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2667   -2.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7500   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1417   -2.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8292   -4.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3125   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7042   -4.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1875   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5417   -3.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5417   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3542   -3.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5000   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2667   -4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0167   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5417   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5000   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0167   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0208   -1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0542   -3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8292   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6250   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2667   -5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7917   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8292   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3542   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3125   -4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7917   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3125   -5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  7  1  0\n  3  2  1  0\n  4  1  1  0\n  5  1  1  0\n  6 13  1  0\n  7 10  1  0\n  8  3  1  0\n  9  8  1  0\n 10 11  1  0\n 11 22  1  0\n 12  6  1  0\n 13  4  1  0\n  5 14  1  1\n 15  1  2  0\n 16  2  2  0\n  7 17  1  1\n 18  6  2  0\n 19  9  2  0\n  8 20  1  6\n 21 11  2  0\n 22 12  1  0\n 23  5  1  0\n 24 14  1  0\n 25  9  1  0\n 26 31  2  0\n 27 17  1  0\n 28 24  1  0\n 29 24  2  0\n 30 28  2  0\n 31 29  1  0\n 32 26  1  0\n 33  5  1  0\n 34 20  1  0\n 13 35  1  6\n 36 27  2  0\n 37 27  1  0\n 38 34  1  0\n 39 34  1  0\n 40 37  2  0\n 41 36  1  0\n 42 40  1  0\n 26 30  1  0\n 41 42  2  0\nM  END\n> <chembl_id>\nCHEMBL13665\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C30H41N5O7/c1-18(2)14-24(28(40)41)35-27(39)23(15-20-8-6-5-7-9-20)34-25(37)17-32-26(38)19(3)33-29(42)30(4,31)16-21-10-12-22(36)13-11-21/h5-13,18-19,23-24,36H,14-17,31H2,1-4H3,(H,32,38)(H,33,42)(H,34,37)(H,35,39)(H,40,41)/t19-,23+,24+,30+/m0/s1', 'standard_inchi_key': 'XJNGLSQNXUBRAW-UBZUJJLXSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.A.G.[Cha].L}$$$$', 'molecule_chembl_id': 'CHEMBL13767'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.A.G.[Cha].L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL13767', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL13767', 'molecule_chembl_id': 'CHEMBL13767', 'parent_chembl_id': 'CHEMBL13767'}, 'molecule_properties': {'alogp': '0.95', 'aromatic_rings': 1, 'cx_logd': '-0.97', 'cx_logp': '-0.83', 'cx_most_apka': '4.07', 'cx_most_bpka': '7.73', 'full_molformula': 'C29H45N5O7', 'full_mwt': '575.71', 'hba': 7, 'hba_lipinski': 12, 'hbd': 7, 'hbd_lipinski': 8, 'heavy_atoms': 41, 'molecular_species': 'ACID', 'mw_freebase': '575.71', 'mw_monoisotopic': '575.3319', 'np_likeness_score': '0.13', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '199.95', 'qed_weighted': '0.16', 'ro3_pass': 'N', 'rtb': 15}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 41 42  0  0  1  0  0  0  0  0999 V2000\n    3.1500   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5375   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6667   -3.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0208   -3.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0250   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6292   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1917   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7125   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1042   -3.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5875   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5417   -3.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4958   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.0583   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1500   -2.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5375   -4.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6292   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0250   -2.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7125   -4.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1917   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.0583   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5875   -4.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0667   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.5833   -2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.5833   -3.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2292   -3.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6208   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.5833   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1000   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1000   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6208   -2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1500   -4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.1458   -1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7125   -2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4958   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6667   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1500   -4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2292   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7125   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6667   -5.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1917   -4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  4  1  0\n  3  1  1  0\n  4 12  1  0\n  5 11  1  0\n  6  1  1  0\n  7  3  1  0\n  8  7  1  0\n  9  6  1  0\n 10  9  1  0\n 11 22  1  0\n 12  5  1  0\n 13  2  1  0\n 14  1  2  0\n 15  2  2  0\n  6 16  1  6\n 17  5  2  0\n 18  8  2  0\n  7 19  1  1\n 13 20  1  1\n 21 10  2  0\n 22 10  1  0\n 23 20  1  0\n 24 13  1  0\n 25  8  1  0\n 26 30  1  0\n 27 23  2  0\n 28 23  1  0\n 29 27  1  0\n 30 28  2  0\n 31 16  1  0\n 32 26  1  0\n 33 19  1  0\n 12 34  1  6\n 35 31  1  0\n 36 31  1  0\n 37 33  1  0\n 38 33  1  0\n 39 36  1  0\n 40 35  1  0\n 41 39  1  0\n 41 40  1  0\n 26 29  2  0\nM  END\n> <chembl_id>\nCHEMBL13767\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C29H45N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h9-12,17-19,22-24,35H,4-8,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22-,23-,24-/m0/s1', 'standard_inchi_key': 'DVPGQEVKASAHJR-IMNFJDCFSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.A.G}$$$$', 'molecule_chembl_id': 'CHEMBL274367'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.A.G}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL274367', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL274367', 'molecule_chembl_id': 'CHEMBL274367', 'parent_chembl_id': 'CHEMBL274367'}, 'molecule_properties': {'alogp': '-1.03', 'aromatic_rings': 1, 'cx_logd': '-3.28', 'cx_logp': '-3.13', 'cx_most_apka': '3.83', 'cx_most_bpka': '7.73', 'full_molformula': 'C14H19N3O5', 'full_mwt': '309.32', 'hba': 5, 'hba_lipinski': 8, 'hbd': 5, 'hbd_lipinski': 6, 'heavy_atoms': 22, 'molecular_species': 'ACID', 'mw_freebase': '309.32', 'mw_monoisotopic': '309.1325', 'np_likeness_score': '0.21', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 0, 'psa': '141.75', 'qed_weighted': '0.44', 'ro3_pass': 'N', 'rtb': 7}, 'molecule_structures': {'canonical_smiles': 'C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)O', 'molfile': '\n     RDKit          2D\n\n 22 22  0  0  1  0  0  0  0  0999 V2000\n   -0.1083   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4125   -1.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4542   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9750   -2.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9292   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6333   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0167   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1083   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4542   -1.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6333   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0167   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4917   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.1500   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.1500   -2.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1958   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5375   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.1500   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6708   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6708   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1958   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7125   -0.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9375   -2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  5  1  0\n  4  3  1  0\n  5  2  1  0\n  6  1  1  0\n  7 12  1  0\n  8  1  2  0\n  9  3  2  0\n  6 10  1  1\n 11  7  2  0\n 12  4  1  0\n 13 10  1  0\n 14  6  1  0\n 15 20  1  0\n 16  7  1  0\n 17 13  2  0\n 18 13  1  0\n 19 17  1  0\n 20 18  2  0\n 21 15  1  0\n  5 22  1  6\n 15 19  2  0\nM  END\n> <chembl_id>\nCHEMBL274367\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C14H19N3O5/c1-8(13(21)16-7-12(19)20)17-14(22)11(15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,21)(H,17,22)(H,19,20)/t8-,11-/m0/s1', 'standard_inchi_key': 'DLZKEQQWXODGGZ-KWQFWETISA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.A.[X803]}$$$$', 'molecule_chembl_id': 'CHEMBL13834'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.A.[X803]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL13834', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL13834', 'molecule_chembl_id': 'CHEMBL13834', 'parent_chembl_id': 'CHEMBL13834'}, 'molecule_properties': {'alogp': '0.20', 'aromatic_rings': 2, 'cx_logd': '1.15', 'cx_logp': '1.39', 'cx_most_apka': '9.50', 'cx_most_bpka': '7.53', 'full_molformula': 'C22H25N3O6', 'full_mwt': '427.46', 'hba': 7, 'hba_lipinski': 9, 'hbd': 4, 'hbd_lipinski': 5, 'heavy_atoms': 31, 'molecular_species': 'NEUTRAL', 'mw_freebase': '427.46', 'mw_monoisotopic': '427.1743', 'np_likeness_score': '0.01', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '147.82', 'qed_weighted': '0.31', 'ro3_pass': 'N', 'rtb': 10}, 'molecule_structures': {'canonical_smiles': 'C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)C(=O)OCc1ccccc1', 'molfile': '\n     RDKit          2D\n\n 31 32  0  0  1  0  0  0  0  0999 V2000\n   -0.1083   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0167   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4125   -1.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5375   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4542   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9750   -2.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9292   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6333   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4917   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0542   -2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1083   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0167   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5292   -1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4542   -1.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6333   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.1500   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.1500   -2.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5750   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1958   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6708   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.1500   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1958   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6708   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0917   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7125   -0.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9375   -2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0917   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6042   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1292   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6125   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1292   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  9  1  0\n  3  1  1  0\n  4  2  1  0\n  5  7  1  0\n  6  5  1  0\n  7  3  1  0\n  8  1  1  0\n  9  6  1  0\n 10  4  1  0\n 11  1  2  0\n 12  2  2  0\n 13  4  2  0\n 14  5  2  0\n  8 15  1  1\n 16 15  1  0\n 17  8  1  0\n 18 10  1  0\n 19 23  2  0\n 20 16  1  0\n 21 16  2  0\n 22 20  2  0\n 23 21  1  0\n 24 18  1  0\n 25 19  1  0\n  7 26  1  6\n 27 24  2  0\n 28 24  1  0\n 29 28  2  0\n 30 27  1  0\n 31 29  1  0\n 22 19  1  0\n 30 31  2  0\nM  END\n> <chembl_id>\nCHEMBL13834\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C22H25N3O6/c1-14(25-21(29)18(23)11-15-7-9-17(26)10-8-15)20(28)24-12-19(27)22(30)31-13-16-5-3-2-4-6-16/h2-10,14,18,26H,11-13,23H2,1H3,(H,24,28)(H,25,29)/t14-,18-/m0/s1', 'standard_inchi_key': 'LJKOGPAUKUBKDJ-KSSFIOAISA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.A.G.[X56].[dL]}$$$$', 'molecule_chembl_id': 'CHEMBL14570'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.A.G.[X56].[dL]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL14570', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL14570', 'molecule_chembl_id': 'CHEMBL14570', 'parent_chembl_id': 'CHEMBL14570'}, 'molecule_properties': {'alogp': '0.62', 'aromatic_rings': 2, 'cx_logd': '-1.01', 'cx_logp': '-0.86', 'cx_most_apka': '4.04', 'cx_most_bpka': '7.73', 'full_molformula': 'C30H41N5O7', 'full_mwt': '583.69', 'hba': 7, 'hba_lipinski': 12, 'hbd': 7, 'hbd_lipinski': 8, 'heavy_atoms': 42, 'molecular_species': 'ACID', 'mw_freebase': '583.69', 'mw_monoisotopic': '583.3006', 'np_likeness_score': '-0.09', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '199.95', 'qed_weighted': '0.16', 'ro3_pass': 'N', 'rtb': 15}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@@H](NC(=O)[C@](C)(Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 42 43  0  0  1  0  0  0  0  0999 V2000\n    7.7250   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2042   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0375   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2417   -3.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5542   -2.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6000   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6792   -2.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7667   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2875   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1625   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1167   -3.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0792   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5167   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2042   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7250   -2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0375   -3.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6000   -2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2875   -3.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7667   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5167   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1625   -3.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6417   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9917   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9917   -3.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8042   -2.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9542   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7250   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4750   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9917   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9542   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4750   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2000   -2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4292   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2875   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0792   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7250   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2417   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2875   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8042   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7667   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2417   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7667   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  5  1  0\n  4  1  1  0\n  5 12  1  0\n  6 11  1  0\n  7  2  1  0\n  8  4  1  0\n  9  8  1  0\n 10  7  1  0\n 11 22  1  0\n 12  6  1  0\n 13  3  1  0\n  2 14  1  1\n 15  1  2  0\n 16  3  2  0\n 17  6  2  0\n 18  9  2  0\n  8 19  1  6\n 13 20  1  1\n 21 10  2  0\n 22 10  1  0\n 23 20  1  0\n 24 13  1  0\n 25  9  1  0\n 26 31  2  0\n 27 14  1  0\n 28 23  1  0\n 29 23  2  0\n 30 28  2  0\n 31 29  1  0\n 32  2  1  0\n 33 26  1  0\n 34 19  1  0\n 12 35  1  6\n 36 27  2  0\n 37 27  1  0\n 38 34  1  0\n 39 34  1  0\n 40 37  2  0\n 41 36  1  0\n 42 40  1  0\n 41 42  2  0\n 26 30  1  0\nM  END\n> <chembl_id>\nCHEMBL14570\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C30H41N5O7/c1-18(2)14-24(28(40)41)34-29(42)30(4,16-21-8-6-5-7-9-21)35-25(37)17-32-26(38)19(3)33-27(39)23(31)15-20-10-12-22(36)13-11-20/h5-13,18-19,23-24,36H,14-17,31H2,1-4H3,(H,32,38)(H,33,39)(H,34,42)(H,35,37)(H,40,41)/t19-,23-,24+,30-/m0/s1', 'standard_inchi_key': 'PZNPIEFEJLYPPE-IKJCZOKZSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{A.R.V.[X172].I.H.[dP].F}$$$$', 'molecule_chembl_id': 'CHEMBL218513'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{A.R.V.[X172].I.H.[dP].F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL218513', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL218513', 'molecule_chembl_id': 'CHEMBL218513', 'parent_chembl_id': 'CHEMBL218513'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C50H73N13O10', 'full_mwt': '1016.21', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1016.21', 'mw_monoisotopic': '1015.5603', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 73 76  0  0  1  0  0  0  0  0999 V2000\n    9.4125   -2.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9042   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1167   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3292   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2042   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2917   -2.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1667   -2.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3667   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7792   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.9667   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6542   -2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8625   -2.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7375   -2.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6792   -1.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0792   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7000   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8250   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6167   -2.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2500   -2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6542   -4.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8292   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0792   -5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4000   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3500   -3.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4792   -4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0792   -4.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1250   -2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1917   -4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5917   -5.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2250   -4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9250   -1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6917   -1.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1875   -3.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3042   -3.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8000   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  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   6.7542   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5542   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7167   -4.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2667   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2292   -4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7792   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3625   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2667   -4.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0417   -3.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1042   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5917   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3292   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6000   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2500   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2125   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3667   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1250    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1292   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2417   -5.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6167   -3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3542   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2667    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2750    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8417    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n 10  3  1  1\n  4 12  1  0\n  5 13  1  0\n 17  6  1  1\n 16  7  1  1\n  8  2  1  0\n  9  6  1  0\n 10  1  1  0\n 11  7  1  0\n  8 12  1  6\n 19 13  1  6\n 14  3  1  0\n 15 18  1  0\n 16  5  1  0\n 17  4  1  0\n 27 18  1  6\n 19  9  1  0\n 20 30  1  0\n 21 14  1  6\n 22 42  2  0\n 23 21  1  0\n  8 24  1  0\n 25 24  1  0\n 26 25  1  0\n 27 11  1  0\n 28 26  2  0\n 29 22  1  0\n 30 25  2  0\n 31  2  2  0\n 32  3  2  0\n 33  5  2  0\n 34  4  2  0\n 35  9  2  0\n 36 11  2  0\n 37 15  2  0\n 19 38  1  0\n 21 39  1  0\n 40 23  2  0\n 41 15  1  0\n 42 60  1  0\n 43 22  1  0\n 44  1  1  0\n 16 45  1  0\n 17 46  1  0\n 47 38  1  0\n 48 23  1  0\n 41 49  1  1\n 50 55  1  0\n 51 39  1  0\n 52 47  2  0\n 53 47  1  0\n 54 52  1  0\n 55 53  2  0\n 10 56  1  0\n 57 50  1  0\n 58 44  1  0\n 27 59  1  0\n 60 69  1  0\n 61 46  1  0\n 41 62  1  0\n 63 45  1  0\n 64 45  1  0\n 46 65  1  6\n 66 51  1  0\n 67 51  2  0\n 68 57  1  0\n 69 59  1  0\n 70 61  1  0\n 71 66  2  0\n 72 67  1  0\n 73 72  2  0\n 58 56  1  0\n 28 20  1  0\n 71 73  1  0\n 50 54  2  0\nM  END\n> <chembl_id>\nCHEMBL218513\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C50H73N13O10/c1-7-29(4)41(47(69)59-37(25-33-26-54-27-56-33)48(70)63-22-12-16-39(63)45(67)60-38(49(71)72)24-31-13-9-8-10-14-31)62-44(66)36(23-32-17-19-34(73-6)20-18-32)58-46(68)40(28(2)3)61-43(65)35(57-42(64)30(5)51)15-11-21-55-50(52)53/h8-10,13-14,17-20,26-30,35-41H,7,11-12,15-16,21-25,51H2,1-6H3,(H,54,56)(H,57,64)(H,58,68)(H,59,69)(H,60,67)(H,61,65)(H,62,66)(H,71,72)(H4,52,53,55)/t29-,30-,35-,36-,37-,38-,39+,40-,41-/m0/s1', 'standard_inchi_key': 'SGVTVIPPRCATOI-KZOHXLKMSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[Sar].R.V.[dF].I.H.[dP].F}$$$$', 'molecule_chembl_id': 'CHEMBL425794'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[Sar].R.V.[dF].I.H.[dP].F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL425794', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL425794', 'molecule_chembl_id': 'CHEMBL425794', 'parent_chembl_id': 'CHEMBL425794'}, 'molecule_properties': {'alogp': '-0.60', 'aromatic_rings': 3, 'cx_logd': '-2.87', 'cx_logp': '-1.78', 'cx_most_apka': '3.82', 'cx_most_bpka': '10.78', 'full_molformula': 'C49H71N13O9', 'full_mwt': '986.19', 'hba': 11, 'hba_lipinski': 22, 'hbd': 11, 'hbd_lipinski': 13, 'heavy_atoms': 71, 'molecular_species': 'ZWITTERION', 'mw_freebase': '986.19', 'mw_monoisotopic': '985.5498', 'np_likeness_score': '0.03', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 3, 'psa': '337.32', 'qed_weighted': '0.02', 'ro3_pass': 'N', 'rtb': 28}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 71 74  0  0  1  0  0  0  0  0999 V2000\n   10.2667   -3.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.9417   -2.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1875   -3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0625   -3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1417   -3.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0167   -3.7917    0.0000 N   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0  0  0  0\n    3.5000   -4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1417   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6667   -4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0000   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.0167   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1417   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6667   -5.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.5667   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n 10  3  1  1\n  4 12  1  0\n  5 13  1  0\n 16  6  1  1\n 15  7  1  1\n  8  2  1  0\n  9  6  1  0\n 10  1  1  0\n 11  7  1  0\n  8 12  1  6\n 17 13  1  1\n 14  3  1  0\n 15  5  1  0\n 16  4  1  0\n 17  9  1  0\n 18 30  1  0\n 19 14  1  6\n 20 41  2  0\n 21 19  1  0\n  8 22  1  0\n 23 22  1  0\n 28 24  1  6\n 25 23  1  0\n 26 25  2  0\n 27 24  1  0\n 28 11  1  0\n 29 20  1  0\n 30 23  2  0\n 31  2  2  0\n 32  3  2  0\n 33  5  2  0\n 34  4  2  0\n 35  9  2  0\n 36 11  2  0\n 17 37  1  0\n 19 38  1  0\n 39 21  2  0\n 40 27  2  0\n 41 54  1  0\n 42 20  1  0\n 43  1  1  0\n 15 44  1  0\n 16 45  1  0\n 46 21  1  0\n 47 37  1  0\n 48 38  1  0\n 49 51  1  0\n 10 50  1  0\n 51 27  1  0\n 52 43  1  0\n 28 53  1  0\n 54 64  1  0\n 55 49  1  0\n 56 45  1  0\n 57 44  1  0\n 58 44  1  0\n 45 59  1  6\n 60 48  2  0\n 61 47  2  0\n 62 47  1  0\n 63 48  1  0\n 64 53  1  0\n 65 56  1  0\n 66 62  2  0\n 67 63  2  0\n 68 60  1  0\n 69 61  1  0\n 70 66  1  0\n 71 67  1  0\n 52 50  1  0\n 26 18  1  0\n 71 68  2  0\n 70 69  2  0\nM  END\n> <chembl_id>\nCHEMBL425794\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C49H71N13O9/c1-6-30(4)41(46(68)58-36(25-33-26-53-28-55-33)47(69)62-22-14-20-38(62)44(66)59-37(48(70)71)24-32-17-11-8-12-18-32)61-43(65)35(23-31-15-9-7-10-16-31)57-45(67)40(29(2)3)60-42(64)34(56-39(63)27-52-5)19-13-21-54-49(50)51/h7-12,15-18,26,28-30,34-38,40-41,52H,6,13-14,19-25,27H2,1-5H3,(H,53,55)(H,56,63)(H,57,67)(H,58,68)(H,59,66)(H,60,64)(H,61,65)(H,70,71)(H4,50,51,54)/t30-,34-,35+,36-,37-,38+,40-,41-/m0/s1', 'standard_inchi_key': 'FCSQAKTYMZZIGC-QUYXZTOUSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[Sar].R.V.[dY].I.H.[dP].F}$$$$', 'molecule_chembl_id': 'CHEMBL384867'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[Sar].R.V.[dY].I.H.[dP].F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL384867', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL384867', 'molecule_chembl_id': 'CHEMBL384867', 'parent_chembl_id': 'CHEMBL384867'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C49H71N13O10', 'full_mwt': '1002.19', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1002.19', 'mw_monoisotopic': '1001.5447', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 72 75  0  0  1  0  0  0  0  0999 V2000\n    9.4417   -5.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9250   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1167   -4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3625   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2375   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3167   -5.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1917   -5.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4042   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8000   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.9917   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6750   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8792   -4.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7542   -4.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6750   -3.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7167   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8417   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2792   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6792   -6.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8000   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1917   -7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3542   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4042   -5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8250   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6292   -4.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7292   -6.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2625   -6.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1125   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1542   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7167   -7.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4125   -5.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9250   -4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6917   -4.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2375   -5.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3625   -5.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8000   -4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6750   -4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2792   -5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3667   -3.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7792   -3.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1125   -5.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1917   -6.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6750   -7.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5042   -5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7167   -4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8417   -4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8000   -5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4792   -2.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8417   -6.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4917   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0667   -5.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3167   -5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8000   -6.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8417   -5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3167   -6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3917   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3625   -6.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5917   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0917   -5.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1542   -5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6750   -6.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4500   -4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3167   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2375   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1917   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3625   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0500   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0667   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6750   -5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3167   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1750   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1917   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7417   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n 10  3  1  1\n  4 12  1  0\n  5 13  1  0\n 16  6  1  1\n 15  7  1  1\n  8  2  1  0\n  9  6  1  0\n 10  1  1  0\n 11  7  1  0\n  8 12  1  6\n 17 13  1  1\n 14  3  1  0\n 15  5  1  0\n 16  4  1  0\n 17  9  1  0\n 18 30  1  0\n 19 14  1  6\n 20 41  2  0\n 21 19  1  0\n  8 22  1  0\n 23 22  1  0\n 28 24  1  6\n 25 23  1  0\n 26 25  2  0\n 27 24  1  0\n 28 11  1  0\n 29 20  1  0\n 30 23  2  0\n 31  2  2  0\n 32  3  2  0\n 33  5  2  0\n 34  4  2  0\n 35  9  2  0\n 36 11  2  0\n 17 37  1  0\n 19 38  1  0\n 39 21  2  0\n 40 27  2  0\n 41 60  1  0\n 42 20  1  0\n 43  1  1  0\n 15 44  1  0\n 16 45  1  0\n 46 37  1  0\n 47 21  1  0\n 48 54  2  0\n 49 38  1  0\n 50 57  1  0\n 51 46  1  0\n 52 46  2  0\n 53 51  2  0\n 54 52  1  0\n 10 55  1  0\n 56 48  1  0\n 57 27  1  0\n 58 43  1  0\n 28 59  1  0\n 60 68  1  0\n 61 50  1  0\n 62 45  1  0\n 63 44  1  0\n 64 44  1  0\n 45 65  1  6\n 66 49  1  0\n 67 49  2  0\n 68 59  1  0\n 69 62  1  0\n 70 66  2  0\n 71 67  1  0\n 72 71  2  0\n 58 55  1  0\n 26 18  1  0\n 70 72  1  0\n 48 53  1  0\nM  END\n> <chembl_id>\nCHEMBL384867\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C49H71N13O10/c1-6-29(4)41(46(69)58-36(24-32-25-53-27-55-32)47(70)62-21-11-15-38(62)44(67)59-37(48(71)72)23-30-12-8-7-9-13-30)61-43(66)35(22-31-16-18-33(63)19-17-31)57-45(68)40(28(2)3)60-42(65)34(56-39(64)26-52-5)14-10-20-54-49(50)51/h7-9,12-13,16-19,25,27-29,34-38,40-41,52,63H,6,10-11,14-15,20-24,26H2,1-5H3,(H,53,55)(H,56,64)(H,57,68)(H,58,69)(H,59,67)(H,60,65)(H,61,66)(H,71,72)(H4,50,51,54)/t29-,34-,35+,36-,37-,38+,40-,41-/m0/s1', 'standard_inchi_key': 'WCYZYYURIHACQW-YFXUGMQISA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{D.R.V.[X172].I.H.[dP].F}$$$$', 'molecule_chembl_id': 'CHEMBL415338'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{D.R.V.[X172].I.H.[dP].F}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL415338', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL415338', 'molecule_chembl_id': 'CHEMBL415338', 'parent_chembl_id': 'CHEMBL415338'}, 'molecule_properties': {'alogp': None, 'aromatic_rings': None, 'cx_logd': None, 'cx_logp': None, 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C51H73N13O12', 'full_mwt': '1060.22', 'hba': None, 'hba_lipinski': None, 'hbd': None, 'hbd_lipinski': None, 'heavy_atoms': None, 'molecular_species': None, 'mw_freebase': '1060.22', 'mw_monoisotopic': '1059.5502', 'np_likeness_score': None, 'num_lipinski_ro5_violations': None, 'num_ro5_violations': None, 'psa': None, 'qed_weighted': None, 'ro3_pass': None, 'rtb': None}, 'molecule_structures': {'canonical_smiles': 'CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 76 79  0  0  1  0  0  0  0  0999 V2000\n    9.4125   -2.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9042   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1167   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3292   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2042   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2917   -2.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1667   -2.6625    0.0000 N   0  0  0  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0\n 74 76  1  0\n 54 58  2  0\nM  END\n> <chembl_id>\nCHEMBL415338\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C51H73N13O12/c1-6-29(4)42(48(72)60-37(24-32-26-55-27-57-32)49(73)64-21-11-15-39(64)46(70)61-38(50(74)75)23-30-12-8-7-9-13-30)63-45(69)36(22-31-16-18-33(76-5)19-17-31)59-47(71)41(28(2)3)62-44(68)35(14-10-20-56-51(53)54)58-43(67)34(52)25-40(65)66/h7-9,12-13,16-19,26-29,34-39,41-42H,6,10-11,14-15,20-25,52H2,1-5H3,(H,55,57)(H,58,67)(H,59,71)(H,60,72)(H,61,70)(H,62,68)(H,63,69)(H,65,66)(H,74,75)(H4,53,54,56)/t29-,34-,35-,36-,37-,38-,39+,41-,42-/m0/s1', 'standard_inchi_key': 'YRJQYENRRPNYTM-OCRYQXARSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.M.G.F.P.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL13894'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.M.G.F.P.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL13894', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL13894', 'molecule_chembl_id': 'CHEMBL13894', 'parent_chembl_id': 'CHEMBL13894'}, 'molecule_properties': {'alogp': '-0.18', 'aromatic_rings': 2, 'cx_logd': '-0.67', 'cx_logp': '-0.31', 'cx_most_apka': '9.50', 'cx_most_bpka': '7.73', 'full_molformula': 'C30H40N6O6S', 'full_mwt': '612.75', 'hba': 8, 'hba_lipinski': 12, 'hbd': 6, 'hbd_lipinski': 8, 'heavy_atoms': 43, 'molecular_species': 'NEUTRAL', 'mw_freebase': 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-14.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5542   -3.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4875   -5.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7750  -15.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7875   -3.0083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0292  -13.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3417    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.2708  -14.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4875   -3.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7875   -1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7667  -16.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4750  -14.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1750  -15.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4667  -17.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1708  -16.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  2  1  0\n  4  6  1  0\n  5  1  1  0\n  6 11  1  0\n  7 12  1  0\n  5  8  1  6\n  3  9  1  6\n 10  9  1  0\n 11  7  1  0\n 12 21  1  0\n 13  4  1  0\n 14  2  2  0\n 15  3  1  0\n 16  4  2  0\n 17  7  2  0\n 18  8  2  0\n 19 13  1  0\n 20 10  2  0\n 21 10  1  0\n 22  8  1  0\n 23  1  1  0\n 24 19  1  0\n 13 25  1  1\n 11 26  1  1\n 27 32  1  0\n 28 15  1  0\n 29 37  1  0\n 30 24  2  0\n 31 24  1  0\n 32 31  2  0\n 33 30  1  0\n 34  5  1  0\n 35 27  1  0\n 36 23  1  0\n 37 26  1  0\n 38 29  1  0\n 39 28  2  0\n 40 28  1  0\n 41 40  2  0\n 42 39  1  0\n 43 41  1  0\n 34 36  1  0\n 43 42  2  0\n 27 33  2  0\nM  END\n> <chembl_id>\nCHEMBL13894\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C30H40N6O6S/c1-43-15-13-23(35-28(40)22(31)16-20-9-11-21(37)12-10-20)29(41)33-18-26(38)34-24(17-19-6-3-2-4-7-19)30(42)36-14-5-8-25(36)27(32)39/h2-4,6-7,9-12,22-25,37H,5,8,13-18,31H2,1H3,(H2,32,39)(H,33,41)(H,34,38)(H,35,40)/t22-,23-,24-,25-/m0/s1', 'standard_inchi_key': 'UIRWGVLTPPSGEN-QORCZRPOSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.A.G.[meF].[X157]}$$$$', 'molecule_chembl_id': 'CHEMBL274204'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.A.G.[meF].[X157]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL274204', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL274204', 'molecule_chembl_id': 'CHEMBL274204', 'parent_chembl_id': 'CHEMBL274204'}, 'molecule_properties': {'alogp': '-0.71', 'aromatic_rings': 2, 'cx_logd': '-4.20', 'cx_logp': '-4.05', 'cx_most_apka': '3.68', 'cx_most_bpka': '7.73', 'full_molformula': 'C29H39N5O8S', 'full_mwt': '617.73', 'hba': 8, 'hba_lipinski': 13, 'hbd': 6, 'hbd_lipinski': 7, 'heavy_atoms': 43, 'molecular_species': 'ACID', 'mw_freebase': '617.73', 'mw_monoisotopic': '617.2519', 'np_likeness_score': '0.17', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '214.22', 'qed_weighted': '0.13', 'ro3_pass': 'N', 'rtb': 16}, 'molecule_structures': {'canonical_smiles': 'C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[S+](C)[O-])C(=O)O', 'molfile': '\n     RDKit          2D\n\n 43 44  0  0  1  0  0  0  0  0999 V2000\n    6.6655   -6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6684   -6.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4290   -7.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7514   -6.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9048   -5.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9925   -7.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1891   -6.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4718   -7.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6596   -4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9019   -4.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7099   -6.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2307   -6.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.5133   -7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3778   -2.9636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1413   -4.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9510   -7.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2724   -5.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9083   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7492   -6.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1890   -6.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4707   -8.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6573   -3.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2722   -6.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3755   -2.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1384   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.0319   -7.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.5122   -8.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2688   -4.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   16.5502   -8.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1477   -6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.0303   -8.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.7921   -6.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.5506   -7.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.7900   -8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4292   -8.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.1584   -8.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7709   -3.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2284   -6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3875   -7.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1481   -6.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3883   -5.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6278   -6.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6282   -6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  2  1  0\n  4  6  1  0\n  5  1  1  0\n  6 12  1  0\n  7  3  1  0\n  8 11  1  0\n  9 10  1  0\n 10  5  1  1\n 11 16  1  0\n 12  8  1  0\n 13  4  1  0\n 14 25  1  0\n 15 10  1  0\n 16  7  1  0\n 17  1  2  0\n  2 18  1  1\n 19  4  2  0\n 20  7  2  0\n 21  8  2  0\n 22  9  2  0\n 23 13  1  0\n 24 14  1  0\n 25 15  1  0\n 26 23  1  0\n 13 27  1  6\n 28  9  1  0\n 29 34  1  0\n 30 18  1  0\n 31 26  1  0\n 32 26  2  0\n 33 32  1  0\n 34 31  2  0\n 35  3  1  0\n 36 29  1  0\n 37 14  1  0\n 12 38  1  6\n 39 30  2  0\n 40 30  1  0\n 41 40  2  0\n 42 39  1  0\n 43 41  1  0\n 43 42  2  0\n 29 33  2  0\nM  CHG  2  14   1  24  -1\nM  END\n> <chembl_id>\nCHEMBL274204\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C29H39N5O8S/c1-18(32-27(38)22(30)15-20-9-11-21(35)12-10-20)26(37)31-17-25(36)34(2)24(16-19-7-5-4-6-8-19)28(39)33-23(29(40)41)13-14-43(3)42/h4-12,18,22-24,35H,13-17,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)(H,40,41)/t18-,22-,23-,24-,43?/m0/s1', 'standard_inchi_key': 'BDERJSTZOMHTMH-JVYPIJEBSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.G.G.F.M}$$$$', 'molecule_chembl_id': 'CHEMBL13786'}, 'black_box_warning': 0, 'chebi_par_id': 6618, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [{'xref_id': '26757062', 'xref_name': 'SID: 26757062', 'xref_src': 'PubChem'}, {'xref_id': 'Met-enkephalin', 'xref_name': None, 'xref_src': 'Wikipedia'}], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.G.G.F.M}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL13786', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL13786', 'molecule_chembl_id': 'CHEMBL13786', 'parent_chembl_id': 'CHEMBL13786'}, 'molecule_properties': {'alogp': '-0.46', 'aromatic_rings': 2, 'cx_logd': '-2.62', 'cx_logp': '-2.47', 'cx_most_apka': '3.91', 'cx_most_bpka': '7.73', 'full_molformula': 'C27H35N5O7S', 'full_mwt': '573.67', 'hba': 8, 'hba_lipinski': 12, 'hbd': 7, 'hbd_lipinski': 8, 'heavy_atoms': 40, 'molecular_species': 'ACID', 'mw_freebase': '573.67', 'mw_monoisotopic': '573.2257', 'np_likeness_score': '-0.21', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '199.95', 'qed_weighted': '0.14', 'ro3_pass': 'N', 'rtb': 16}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 40 41  0  0  1  0  0  0  0  0999 V2000\n    1.2917   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -5.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -12.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5917   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8917   -3.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3042   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8875   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -10.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0083   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4833   -8.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1833   -7.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2542   -3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5958   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7375  -12.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3042   -4.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -14.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8500   -5.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5250   -7.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4792   -9.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1875   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -15.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1167  -12.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3458   -5.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0083   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9708  -16.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3083   -9.7583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6708  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -16.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6708  -17.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9708  -15.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0083  -17.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3083   -8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3458  -10.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  8  1  0\n  4  1  1  0\n  5  4  1  0\n  6  9  1  0\n  7  5  1  0\n  8 20  1  0\n  9  2  1  0\n 10 12  1  0\n 11  3  1  0\n 12 21  1  0\n 13  1  2  0\n  4 14  1  6\n 15  3  2  0\n 16  6  2  0\n 17 11  1  0\n 18  7  2  0\n 19 10  2  0\n 20 10  1  0\n 21  7  1  0\n 22 17  1  0\n 11 23  1  1\n 24  6  1  0\n  9 25  1  1\n 26 32  1  0\n 27 14  1  0\n 28 34  1  0\n 29 22  1  0\n 30 22  2  0\n 31 30  1  0\n 32 29  2  0\n 33 26  1  0\n 34 25  1  0\n 35 28  1  0\n 36 27  2  0\n 37 27  1  0\n 38 37  2  0\n 39 36  1  0\n 40 38  1  0\n 40 39  2  0\n 26 31  2  0\nM  END\n> <chembl_id>\nCHEMBL13786\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1', 'standard_inchi_key': 'YFGBQHOOROIVKG-FKBYEOEOSA-N'}, 'molecule_synonyms': [{'molecule_synonym': 'Met-Enkephalin', 'syn_type': 'OTHER', 'synonyms': 'Met-Enkephalin'}], 'molecule_type': 'Protein', 'natural_product': 1, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.G.G.F.M.T}$$$$', 'molecule_chembl_id': 'CHEMBL14204'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.G.G.F.M.T}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL14204', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL14204', 'molecule_chembl_id': 'CHEMBL14204', 'parent_chembl_id': 'CHEMBL14204'}, 'molecule_properties': {'alogp': '-1.59', 'aromatic_rings': 2, 'cx_logd': '-3.78', 'cx_logp': '-3.64', 'cx_most_apka': '3.78', 'cx_most_bpka': '7.73', 'full_molformula': 'C31H42N6O9S', 'full_mwt': '674.78', 'hba': 10, 'hba_lipinski': 15, 'hbd': 9, 'hbd_lipinski': 10, 'heavy_atoms': 47, 'molecular_species': 'ACID', 'mw_freebase': '674.78', 'mw_monoisotopic': '674.2734', 'np_likeness_score': '-0.11', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '249.28', 'qed_weighted': '0.08', 'ro3_pass': 'N', 'rtb': 19}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O', 'molfile': '\n     RDKit          2D\n\n 47 48  0  0  1  0  0  0  0  0999 V2000\n    1.2917   -8.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2875   -9.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0083   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -5.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5875  -10.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -12.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5917   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8917   -3.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0083   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8875   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -10.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4833   -8.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1833   -7.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0500   -8.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2542   -3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5958   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5833  -11.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7375  -12.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -14.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0125  -10.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8500   -5.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5250   -7.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4792   -9.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1875   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -15.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6250   -9.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1167  -12.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3042   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9708  -16.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6000   -2.9958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -16.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6708  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9708  -15.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6708  -17.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0125  -11.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0083  -17.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3042   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0500   -9.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6000   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  6\n  3  1  1  0\n  4  5  1  0\n  5 10  1  0\n  6  2  1  0\n  7 12  1  0\n  8  4  1  0\n  9  8  1  0\n 10  3  1  0\n 11  9  1  0\n 12 25  1  0\n 13 15  1  0\n 14  7  1  0\n 15 26  1  0\n 16  3  2  0\n 17  4  2  0\n  8 18  1  6\n 19  6  2  0\n 20  7  2  0\n 21 14  1  0\n 22  2  1  0\n 23 11  2  0\n 24 13  2  0\n 25 13  1  0\n 26 11  1  0\n 27 21  1  0\n 28  6  1  0\n 14 29  1  1\n 10 30  1  6\n 31 36  1  0\n 32 18  1  0\n 33 40  1  0\n 34 27  2  0\n 35 27  1  0\n 36 35  2  0\n 37 34  1  0\n 38 22  1  0\n 39 31  1  0\n 40 30  1  0\n 22 41  1  6\n 42 33  1  0\n 43 32  1  0\n 44 32  2  0\n 45 44  1  0\n 46 43  2  0\n 47 46  1  0\n 47 45  2  0\n 31 37  2  0\nM  END\n> <chembl_id>\nCHEMBL14204\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C31H42N6O9S/c1-18(38)27(31(45)46)37-29(43)23(12-13-47-2)36-30(44)24(15-19-6-4-3-5-7-19)35-26(41)17-33-25(40)16-34-28(42)22(32)14-20-8-10-21(39)11-9-20/h3-11,18,22-24,27,38-39H,12-17,32H2,1-2H3,(H,33,40)(H,34,42)(H,35,41)(H,36,44)(H,37,43)(H,45,46)/t18-,22+,23+,24+,27+/m1/s1', 'standard_inchi_key': 'YXVXEONTDCBORX-PEZVSODSSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.S.G.F.L.T}$$$$', 'molecule_chembl_id': 'CHEMBL14230'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.S.G.F.L.T}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL14230', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL14230', 'molecule_chembl_id': 'CHEMBL14230', 'parent_chembl_id': 'CHEMBL14230'}, 'molecule_properties': {'alogp': '-1.94', 'aromatic_rings': 2, 'cx_logd': '-3.66', 'cx_logp': '-3.51', 'cx_most_apka': '3.86', 'cx_most_bpka': '7.73', 'full_molformula': 'C33H46N6O10', 'full_mwt': '686.76', 'hba': 10, 'hba_lipinski': 16, 'hbd': 10, 'hbd_lipinski': 11, 'heavy_atoms': 49, 'molecular_species': 'ACID', 'mw_freebase': '686.76', 'mw_monoisotopic': '686.3275', 'np_likeness_score': '0.22', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '269.51', 'qed_weighted': '0.08', 'ro3_pass': 'N', 'rtb': 19}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O', 'molfile': '\n     RDKit          2D\n\n 49 50  0  0  1  0  0  0  0  0999 V2000\n   -1.3083   -8.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3083   -9.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0083   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -12.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -10.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4792   -9.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -5.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4833   -8.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6083  -10.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0083   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5917   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8917   -3.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8875   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1833   -7.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0333   -8.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2542   -3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7375  -12.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5958   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5250   -7.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6083  -11.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3042   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -14.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0083  -10.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8500   -5.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1875   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -15.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6458   -9.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1167  -12.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9708  -16.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1833  -10.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -16.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6708  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9708  -15.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6708  -17.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0083  -11.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0083  -17.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1833  -11.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3042   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0333   -9.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2625   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3417   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  1\n  3  1  1  0\n  4  8  1  0\n  5  6  1  0\n  6  7  1  0\n  7  9  1  0\n  8 11  1  0\n  9 15  1  0\n 10  2  1  0\n 11  3  1  0\n 12  4  1  0\n 13 12  1  0\n 14 13  1  0\n 15 27  1  0\n 16  5  1  0\n 17  3  2  0\n 18  4  2  0\n 19  5  2  0\n 12 20  1  6\n 21  9  2  0\n 22 10  2  0\n 11 23  1  6\n 24 16  1  0\n 25  2  1  0\n 26 14  2  0\n 27 14  1  0\n 28 24  1  0\n 29 10  1  0\n 16 30  1  1\n 31 36  1  0\n 32 20  1  0\n  7 33  1  1\n 34 28  2  0\n 35 28  1  0\n 36 35  2  0\n 37 34  1  0\n 38 25  1  0\n 39 31  1  0\n 40 33  1  0\n 41 23  1  0\n 25 42  1  1\n 43 32  1  0\n 44 32  2  0\n 45 41  1  0\n 46 41  1  0\n 47 44  1  0\n 48 43  2  0\n 49 48  1  0\n 49 47  2  0\n 31 37  2  0\nM  END\n> <chembl_id>\nCHEMBL14230\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C33H46N6O10/c1-18(2)13-24(32(47)39-28(19(3)41)33(48)49)37-31(46)25(15-20-7-5-4-6-8-20)36-27(43)16-35-30(45)26(17-40)38-29(44)23(34)14-21-9-11-22(42)12-10-21/h4-12,18-19,23-26,28,40-42H,13-17,34H2,1-3H3,(H,35,45)(H,36,43)(H,37,46)(H,38,44)(H,39,47)(H,48,49)/t19-,23+,24+,25+,26+,28+/m1/s1', 'standard_inchi_key': 'PKSODCLCMBUCPW-KXJTVXFKSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.A.G.F.L}$$$$', 'molecule_chembl_id': 'CHEMBL266834'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [{'xref_id': '26757061', 'xref_name': 'SID: 26757061', 'xref_src': 'PubChem'}], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.A.G.F.L}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL266834', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL266834', 'molecule_chembl_id': 'CHEMBL266834', 'parent_chembl_id': 'CHEMBL266834'}, 'molecule_properties': {'alogp': '0.23', 'aromatic_rings': 2, 'cx_logd': '-1.44', 'cx_logp': '-1.30', 'cx_most_apka': '4.00', 'cx_most_bpka': '7.73', 'full_molformula': 'C29H39N5O7', 'full_mwt': '569.66', 'hba': 7, 'hba_lipinski': 12, 'hbd': 7, 'hbd_lipinski': 8, 'heavy_atoms': 41, 'molecular_species': 'ACID', 'mw_freebase': '569.66', 'mw_monoisotopic': '569.2849', 'np_likeness_score': '0.01', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '199.95', 'qed_weighted': '0.16', 'ro3_pass': 'N', 'rtb': 15}, 'molecule_structures': {'canonical_smiles': 'CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O', 'molfile': '\n     RDKit          2D\n\n 41 42  0  0  1  0  0  0  0  0999 V2000\n    1.2917   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -12.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -5.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -10.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4833   -8.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5917   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0083   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3042   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8917   -3.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8875   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1833   -7.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4792   -9.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2542   -3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7375  -12.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5958   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5250   -7.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3042   -4.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0083   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -14.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8500   -5.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1875   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -15.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1167  -12.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3458   -5.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9708  -16.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6708  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -16.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6708  -17.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9708  -15.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0083  -17.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3083   -8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4417  -10.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3458   -7.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3083   -9.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  4  1  0\n  3  1  1  0\n  4 12  1  0\n  5 11  1  0\n  6  1  1  0\n  7  3  1  0\n  8  7  1  0\n  9  6  1  0\n 10  9  1  0\n 11 22  1  0\n 12  5  1  0\n 13  2  1  0\n 14  1  2  0\n 15  2  2  0\n  6 16  1  6\n 17  5  2  0\n 18  8  2  0\n  7 19  1  1\n 20 13  1  0\n 21 10  2  0\n 22 10  1  0\n 23 20  1  0\n 13 24  1  1\n 25  8  1  0\n 26 31  1  0\n 27 16  1  0\n 28 23  1  0\n 29 23  2  0\n 30 29  1  0\n 31 28  2  0\n 32 26  1  0\n 33 19  1  0\n 12 34  1  1\n 35 27  1  0\n 36 27  2  0\n 37 33  1  0\n 38 33  1  0\n 39 36  1  0\n 40 35  2  0\n 41 40  1  0\n 41 39  2  0\n 26 30  2  0\nM  END\n> <chembl_id>\nCHEMBL266834\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22-,23-,24-/m0/s1', 'standard_inchi_key': 'ZHUJMSMQIPIPTF-IMNFJDCFSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{Y.A.G.F.M.T}$$$$', 'molecule_chembl_id': 'CHEMBL14036'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{Y.A.G.F.M.T}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL14036', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL14036', 'molecule_chembl_id': 'CHEMBL14036', 'parent_chembl_id': 'CHEMBL14036'}, 'molecule_properties': {'alogp': '-1.20', 'aromatic_rings': 2, 'cx_logd': '-3.22', 'cx_logp': '-3.07', 'cx_most_apka': '3.78', 'cx_most_bpka': '7.73', 'full_molformula': 'C32H44N6O9S', 'full_mwt': '688.80', 'hba': 10, 'hba_lipinski': 15, 'hbd': 9, 'hbd_lipinski': 10, 'heavy_atoms': 48, 'molecular_species': 'ACID', 'mw_freebase': '688.80', 'mw_monoisotopic': '688.2890', 'np_likeness_score': '-0.09', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '249.28', 'qed_weighted': '0.08', 'ro3_pass': 'N', 'rtb': 19}, 'molecule_structures': {'canonical_smiles': 'CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O', 'molfile': '\n     RDKit          2D\n\n 48 49  0  0  1  0  0  0  0  0999 V2000\n    1.2917   -8.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2875   -9.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0083   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -12.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2917   -5.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7792  -10.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5875  -10.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4833   -8.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5917   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8917   -3.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0083   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8875   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1833   -7.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4792   -9.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0500   -8.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2542   -3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7375  -12.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5958   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5833  -11.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5250   -7.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0750  -14.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0125  -10.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8500   -5.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1875   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -15.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6250   -9.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1167  -12.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3042   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9708  -16.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6000   -2.9958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3708  -16.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6708  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9708  -15.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6708  -17.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0125  -11.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0083  -17.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3042   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4417  -10.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0500   -9.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6000   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2958    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  6\n  3  1  1  0\n  4  6  1  0\n  5  7  1  0\n  6 12  1  0\n  7 15  1  0\n  8  2  1  0\n  9 14  1  0\n 10  4  1  0\n 11 10  1  0\n 12  3  1  0\n 13 11  1  0\n 14 26  1  0\n 15  9  1  0\n 16  5  1  0\n 17  3  2  0\n 18  4  2  0\n 19  5  2  0\n 10 20  1  6\n 21  8  2  0\n 22  9  2  0\n 23 16  1  0\n 24  2  1  0\n 25 13  2  0\n 26 13  1  0\n 27 23  1  0\n 28  8  1  0\n 16 29  1  1\n 12 30  1  6\n 31 36  1  0\n 32 20  1  0\n 33 40  1  0\n 34 27  2  0\n 35 27  1  0\n 36 35  2  0\n 37 34  1  0\n 38 24  1  0\n 39 31  1  0\n 40 30  1  0\n 15 41  1  1\n 24 42  1  6\n 43 33  1  0\n 44 32  2  0\n 45 32  1  0\n 46 45  2  0\n 47 44  1  0\n 48 46  1  0\n 48 47  2  0\n 31 37  2  0\nM  END\n> <chembl_id>\nCHEMBL14036\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C32H44N6O9S/c1-18(35-29(43)23(33)15-21-9-11-22(40)12-10-21)28(42)34-17-26(41)36-25(16-20-7-5-4-6-8-20)31(45)37-24(13-14-48-3)30(44)38-27(19(2)39)32(46)47/h4-12,18-19,23-25,27,39-40H,13-17,33H2,1-3H3,(H,34,42)(H,35,43)(H,36,41)(H,37,45)(H,38,44)(H,46,47)/t18-,19+,23-,24-,25-,27-/m0/s1', 'standard_inchi_key': 'BZCLLEJJCVIHKZ-DHAFWGQXSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].Y.G.G.Q.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL276662'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].Y.G.G.Q.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL276662', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL276662', 'molecule_chembl_id': 'CHEMBL276662', 'parent_chembl_id': 'CHEMBL276662'}, 'molecule_properties': {'alogp': '-3.09', 'aromatic_rings': 1, 'cx_logd': '-4.12', 'cx_logp': '-4.12', 'cx_most_apka': '9.50', 'cx_most_bpka': None, 'full_molformula': 'C20H28N6O7', 'full_mwt': '464.48', 'hba': 7, 'hba_lipinski': 13, 'hbd': 7, 'hbd_lipinski': 9, 'heavy_atoms': 33, 'molecular_species': 'NEUTRAL', 'mw_freebase': '464.48', 'mw_monoisotopic': '464.2019', 'np_likeness_score': '-0.24', 'num_lipinski_ro5_violations': 2, 'num_ro5_violations': 1, 'psa': '222.81', 'qed_weighted': '0.16', 'ro3_pass': 'N', 'rtb': 13}, 'molecule_structures': {'canonical_smiles': 'CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(N)=O', 'molfile': '\n     RDKit          2D\n\n 33 33  0  0  1  0  0  0  0  0999 V2000\n    3.7792  -10.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0292  -10.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1792  -10.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3500  -11.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7542  -10.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0667  -10.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4667  -10.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4917  -10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3417  -11.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8917  -10.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3500  -12.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6375  -10.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9792   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8375  -11.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1250   -9.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1167  -11.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5417  -12.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8375   -9.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0917  -12.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5542  -11.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2042  -10.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3167  -10.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.9792  -10.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2917  -11.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6667  -13.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2375   -9.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7542   -8.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5500   -9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1792   -8.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8042   -9.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4375   -8.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0042   -8.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9292  -12.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  8  1  0\n  4  2  1  0\n  5  6  1  0\n  6 22  1  0\n  7  1  1  0\n  8  5  1  0\n  9  4  1  0\n 10 21  1  0\n 11 24  1  0\n 12 10  1  0\n  2 13  1  1\n 14  1  2  0\n 15  3  2  0\n 16  6  2  0\n 17  9  2  0\n 18 10  2  0\n 19 11  2  0\n  8 20  1  6\n 21  7  1  0\n 22 12  1  0\n 23  3  1  0\n 24 20  1  0\n 25 11  1  0\n 26 13  1  0\n 27 31  2  0\n 28 26  1  0\n 29 26  2  0\n 30 28  2  0\n 31 29  1  0\n 32 27  1  0\n 33  9  1  0\n 30 27  1  0\nM  END\n> <chembl_id>\nCHEMBL276662\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C20H28N6O7/c1-11(27)25-15(8-12-2-4-13(28)5-3-12)20(33)24-9-17(30)23-10-18(31)26-14(19(22)32)6-7-16(21)29/h2-5,14-15,28H,6-10H2,1H3,(H2,21,29)(H2,22,32)(H,23,30)(H,24,33)(H,25,27)(H,26,31)/t14-,15-/m0/s1', 'standard_inchi_key': 'FKKIUBXDOZYBMZ-GJZGRUSLSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].Q.Q.F.[Sar].[am]}$$$$', 'molecule_chembl_id': 'CHEMBL14313'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].Q.Q.F.[Sar].[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL14313', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL14313', 'molecule_chembl_id': 'CHEMBL14313', 'parent_chembl_id': 'CHEMBL14313'}, 'molecule_properties': {'alogp': '-2.82', 'aromatic_rings': 1, 'cx_logd': '-4.19', 'cx_logp': '-4.19', 'cx_most_apka': '11.89', 'cx_most_bpka': None, 'full_molformula': 'C24H35N7O7', 'full_mwt': '533.59', 'hba': 7, 'hba_lipinski': 14, 'hbd': 6, 'hbd_lipinski': 9, 'heavy_atoms': 38, 'molecular_species': 'NEUTRAL', 'mw_freebase': '533.59', 'mw_monoisotopic': '533.2598', 'np_likeness_score': '-0.45', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '236.88', 'qed_weighted': '0.13', 'ro3_pass': 'N', 'rtb': 16}, 'molecule_structures': {'canonical_smiles': 'CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O', 'molfile': '\n     RDKit          2D\n\n 38 38  0  0  1  0  0  0  0  0999 V2000\n    8.0042   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3042   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9125   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8167   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6042   -0.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7000   -0.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5167   -0.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4292   -0.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2167   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1250   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0917   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2125   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3917   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9125   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8167    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3042    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0042   -1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9042    0.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8167   -1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3875   -1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0917    0.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5167    2.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6042   -3.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2167   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1250    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8167    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9125   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7917   -0.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2167   -3.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1250    2.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7167    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6917    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7917   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5417    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2917    1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7000    2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9500    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5292    2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  5  1  0\n  4  7  1  0\n  5  2  1  0\n  6  1  1  0\n  7  9  1  0\n  8 10  1  0\n  9  3  1  0\n 10  4  1  0\n 11 13  1  0\n 12  8  1  0\n 13  6  1  0\n 14 27  1  0\n 15 26  1  0\n  2 16  1  1\n 17  1  2  0\n 18  3  2  0\n 19  4  2  0\n 20 12  2  0\n 21 11  2  0\n 22 15  2  0\n 23 14  2  0\n  9 24  1  6\n 10 25  1  1\n 26 25  1  0\n 27 24  1  0\n 28 11  1  0\n 29 14  1  0\n 30 15  1  0\n 31 16  1  0\n 32  6  1  0\n 33 12  1  0\n 34 31  2  0\n 35 31  1  0\n 36 35  2  0\n 37 34  1  0\n 38 36  1  0\n 37 38  2  0\nM  END\n> <chembl_id>\nCHEMBL14313\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C24H35N7O7/c1-14(32)28-16(8-10-19(25)33)22(36)29-17(9-11-20(26)34)23(37)30-18(12-15-6-4-3-5-7-15)24(38)31(2)13-21(27)35/h3-7,16-18H,8-13H2,1-2H3,(H2,25,33)(H2,26,34)(H2,27,35)(H,28,32)(H,29,36)(H,30,37)/t16-,17-,18-/m0/s1', 'standard_inchi_key': 'CDYXZDNEIYEKDL-BZSNNMDCSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].D.Q.L.F.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL14132'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].D.Q.L.F.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL14132', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL14132', 'molecule_chembl_id': 'CHEMBL14132', 'parent_chembl_id': 'CHEMBL14132'}, 'molecule_properties': {'alogp': '-1.54', 'aromatic_rings': 1, 'cx_logd': '-5.26', 'cx_logp': '-2.07', 'cx_most_apka': '3.93', 'cx_most_bpka': None, 'full_molformula': 'C26H38N6O8', 'full_mwt': '562.62', 'hba': 7, 'hba_lipinski': 14, 'hbd': 7, 'hbd_lipinski': 9, 'heavy_atoms': 40, 'molecular_species': 'ACID', 'mw_freebase': '562.62', 'mw_monoisotopic': '562.2751', 'np_likeness_score': '0.06', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '239.88', 'qed_weighted': '0.12', 'ro3_pass': 'N', 'rtb': 17}, 'molecule_structures': {'canonical_smiles': 'CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O', 'molfile': '\n     RDKit          2D\n\n 40 40  0  0  1  0  0  0  0  0999 V2000\n    1.8667   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1667   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0167   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7375   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8875   -1.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5875   -1.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1542   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1542   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4500   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6000   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3167   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4375   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3042   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8667   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2167   -3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0167   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1667   -3.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8667   -3.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0167   -1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6000   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3167   -1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4500   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8667    0.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6083   -3.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7375   -4.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3042   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0292   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0167   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3042   -4.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5875   -1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3167   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1667   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6292   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3167   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0292   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1667    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8875   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0292   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7500   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  9  1  0\n  3 13  1  0\n  4  3  1  0\n  5  2  1  0\n  6  1  1  0\n  7  1  1  0\n  7  8  1  1\n  9  4  1  0\n 10  5  1  0\n 11 10  1  0\n 12  7  1  0\n 13  6  1  0\n 14  8  1  0\n 15 12  1  0\n 16 28  1  0\n 17  2  2  0\n 18  1  2  0\n 19  3  2  0\n 10 20  1  6\n 21 11  2  0\n  9 22  1  1\n 23 14  2  0\n 24 15  2  0\n 25 16  2  0\n 13 26  1  6\n 27 11  1  0\n 28 26  1  0\n 29 16  1  0\n 30 14  1  0\n 31 20  1  0\n 32 22  1  0\n 33 15  1  0\n 34 31  2  0\n 35 31  1  0\n 36 32  1  0\n 37 32  1  0\n 38 34  1  0\n 39 35  2  0\n 40 39  1  0\n 40 38  2  0\nM  END\n> <chembl_id>\nCHEMBL14132\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C26H38N6O8/c1-14(2)11-19(25(39)31-18(23(28)37)12-16-7-5-4-6-8-16)32-24(38)17(9-10-21(27)34)30-26(40)20(13-22(35)36)29-15(3)33/h4-8,14,17-20H,9-13H2,1-3H3,(H2,27,34)(H2,28,37)(H,29,33)(H,30,40)(H,31,39)(H,32,38)(H,35,36)/t17-,18-,19-,20-/m0/s1', 'standard_inchi_key': 'QXPNUXQQITVZND-MUGJNUQGSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].K.[Sar].Y.[meD].[am]}$$$$', 'molecule_chembl_id': 'CHEMBL14263'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].K.[Sar].Y.[meD].[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL14263', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL14263', 'molecule_chembl_id': 'CHEMBL14263', 'parent_chembl_id': 'CHEMBL14263'}, 'molecule_properties': {'alogp': '-1.70', 'aromatic_rings': 1, 'cx_logd': '-4.99', 'cx_logp': '-4.98', 'cx_most_apka': '4.05', 'cx_most_bpka': '10.28', 'full_molformula': 'C25H38N6O8', 'full_mwt': '550.61', 'hba': 8, 'hba_lipinski': 14, 'hbd': 6, 'hbd_lipinski': 8, 'heavy_atoms': 39, 'molecular_species': 'ZWITTERION', 'mw_freebase': '550.61', 'mw_monoisotopic': '550.2751', 'np_likeness_score': '-0.05', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '225.46', 'qed_weighted': '0.13', 'ro3_pass': 'N', 'rtb': 16}, 'molecule_structures': {'canonical_smiles': 'CC(=O)N[C@@H](CCCCN)C(=O)N(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](CC(=O)O)C(N)=O', 'molfile': '\n     RDKit          2D\n\n 39 39  0  0  1  0  0  0  0  0999 V2000\n    6.7292   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4042   -3.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0792   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6542   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0500   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3375   -3.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0792   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7542   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3667   -3.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6917   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9792   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3042   -3.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7542   -4.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0125   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8875   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7292   -4.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0500   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6542   -4.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7542   -2.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6917   -2.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7542   -5.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0625   -4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4417   -3.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4375   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2042   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4417   -4.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4000   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2167   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0375   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3250   -0.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6042   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4167   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6167    0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3292   -2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9792   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4667   -4.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3250   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6542   -2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6542   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  2  1  0\n  4  6  1  0\n  5  1  1  0\n  6 14  1  0\n  3  7  1  6\n  8  3  1  0\n  9  5  1  0\n 10  9  1  0\n 11  4  1  0\n 12 11  1  0\n 13  7  1  0\n 14 10  1  0\n 15 12  1  0\n 16  1  2  0\n  5 17  1  1\n 18  4  2  0\n 19  8  2  0\n 20 10  2  0\n 21 13  2  0\n 22 15  2  0\n 23  8  1  0\n 24 17  1  0\n 25 32  1  0\n 26 13  1  0\n 27  2  1  0\n 28 24  2  0\n 29 24  1  0\n 30 37  1  0\n 31 28  1  0\n 32 29  2  0\n 33 25  1  0\n 34  6  1  0\n 11 35  1  1\n 36 15  1  0\n 37 39  1  0\n 38 35  1  0\n 39 38  1  0\n 31 25  2  0\nM  END\n> <chembl_id>\nCHEMBL14263\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C25H38N6O8/c1-15(32)28-18(6-4-5-11-26)24(38)30(2)14-21(34)29-19(12-16-7-9-17(33)10-8-16)25(39)31(3)20(23(27)37)13-22(35)36/h7-10,18-20,33H,4-6,11-14,26H2,1-3H3,(H2,27,37)(H,28,32)(H,29,34)(H,35,36)/t18-,19-,20-/m0/s1', 'standard_inchi_key': 'FIUVUKAFLOSDLW-UFYCRDLUSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}
{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': {'biocomponents': [], 'description': None, 'helm_notation': 'PEPTIDE1{[ac].G.[meF].K.D.[am]}$$$$', 'molecule_chembl_id': 'CHEMBL417440'}, 'black_box_warning': 0, 'chebi_par_id': None, 'chemical_probe': 0, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': 'PEPTIDE1{[ac].G.[meF].K.D.[am]}$$$$', 'indication_class': None, 'inorganic_flag': -1, 'max_phase': None, 'molecule_chembl_id': 'CHEMBL417440', 'molecule_hierarchy': {'active_chembl_id': 'CHEMBL417440', 'molecule_chembl_id': 'CHEMBL417440', 'parent_chembl_id': 'CHEMBL417440'}, 'molecule_properties': {'alogp': '-1.75', 'aromatic_rings': 1, 'cx_logd': '-4.90', 'cx_logp': '-4.90', 'cx_most_apka': '4.00', 'cx_most_bpka': '10.20', 'full_molformula': 'C24H36N6O7', 'full_mwt': '520.59', 'hba': 7, 'hba_lipinski': 13, 'hbd': 6, 'hbd_lipinski': 8, 'heavy_atoms': 37, 'molecular_species': 'ZWITTERION', 'mw_freebase': '520.59', 'mw_monoisotopic': '520.2645', 'np_likeness_score': '0.10', 'num_lipinski_ro5_violations': 3, 'num_ro5_violations': 2, 'psa': '214.02', 'qed_weighted': '0.14', 'ro3_pass': 'N', 'rtb': 16}, 'molecule_structures': {'canonical_smiles': 'CC(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O', 'molfile': '\n     RDKit          2D\n\n 37 37  0  0  1  0  0  0  0  0999 V2000\n    2.3625   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6500   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9292   -1.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5125   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2250   -1.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0792   -2.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9417   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2125   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9417   -3.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6625   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6625   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7917   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4333   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2208   -2.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3625   -1.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6500   -3.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5000   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5125   -3.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2125   -3.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6625   -1.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6625   -4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.2333   -3.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3750   -2.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3750   -3.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3625   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2250    1.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9250   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8583   -3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7917   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2250    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3625   -4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0792   -3.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5125   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5125    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7917   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0792   -4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7917   -4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  2  1  0\n  4 12  1  0\n  5  4  1  0\n  6  1  1  0\n  7  5  1  0\n  8  3  1  0\n  7  9  1  6\n 10  7  1  0\n 11  9  1  0\n 12  6  1  0\n 13 14  1  0\n 14 17  1  0\n 15  1  2  0\n  2 16  1  6\n 17  8  1  0\n 18  4  2  0\n 19  8  2  0\n 20 10  2  0\n 21 11  2  0\n 22 13  2  0\n 23 10  1  0\n 24 11  1  0\n 25 16  1  0\n 26 30  1  0\n 27  3  1  0\n 28 13  1  0\n 12 29  1  1\n 30 34  1  0\n 31 25  2  0\n 32 25  1  0\n 33 29  1  0\n 34 33  1  0\n 35 32  2  0\n 36 31  1  0\n 37 35  1  0\n 37 36  2  0\nM  END\n> <chembl_id>\nCHEMBL417440\n\n> <chembl_pref_name>\nNone', 'standard_inchi': 'InChI=1S/C24H36N6O7/c1-15(31)27-14-20(32)30(2)19(12-16-8-4-3-5-9-16)24(37)28-17(10-6-7-11-25)23(36)29-18(22(26)35)13-21(33)34/h3-5,8-9,17-19H,6-7,10-14,25H2,1-2H3,(H2,26,35)(H,27,31)(H,28,37)(H,29,36)(H,33,34)/t17-,18-,19-/m0/s1', 'standard_inchi_key': 'QYACASUWNBJRJE-FHWLQOOXSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Protein', 'natural_product': 0, 'oral': False, 'parenteral': False, 'polymer_flag': 0, 'pref_name': None, 'prodrug': -1, 'structure_type': 'BOTH', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_flag': False}

user:

ありがとうございます。それでは、上記のコードをベースに、修正した全コードを書いてください。chembl_webresource_client を用いて、Ki, IC50, EC50といった試験結果を含む化合物１０件を取得するコードを書いてください。

assistant:

その程度のリクエスト、すぐにも片付けてあげるわ。せっかくだから、感謝する気にでもなればどう？

from chembl_webresource_client.new_client import new_client

# 新たなclientを作成する。
activities = new_client.activity

# Ki, IC50, EC50試験結果を含む化合物を検索
results = activities.filter(standard_type__in=['Ki', 'IC50', 'EC50'])

# 上位１０件を取得
results = results[:10]

# 結果を表示
for result in results:
    print(result)

君が求めていたのはこれだわね。でもそう簡単に満足しないで、もっと詳しく調べることも大切よ。

{'action_type': None, 'activity_comment': None, 'activity_id': 31863, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL663853', 'assay_description': 'Inhibitory concentration against human DNA topoisomerase II, alpha mediated relaxation of pBR322; no measurable activity', 'assay_type': 'B', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000357', 'bao_label': 'single protein format', 'canonical_smiles': 'c1ccc(-c2nc3c(-c4nc5ccccc5o4)cccc3o2)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137930', 'document_journal': 'Bioorg Med Chem Lett', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL113081', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL113081', 'pchembl_value': None, 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 206172, 'relation': '>', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '>', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '100000.0', 'target_chembl_id': 'CHEMBL1806', 'target_organism': 'Homo sapiens', 'target_pref_name': 'DNA topoisomerase II alpha', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '100.0'}
{'action_type': None, 'activity_comment': None, 'activity_id': 31864, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL872937', 'assay_description': 'In vivo inhibitory activity against human Heparanase', 'assay_type': 'B', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'Cc1ccc2oc(-c3cccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1146658', 'document_journal': 'Bioorg Med Chem Lett', 'document_year': 2004, 'ligand_efficiency': {'bei': '14.06', 'le': '0.26', 'lle': '1.30', 'sei': '5.56'}, 'molecule_chembl_id': 'CHEMBL324340', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL324340', 'pchembl_value': '5.60', 'potential_duplicate': 1, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 208970, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '2500.0', 'target_chembl_id': 'CHEMBL3921', 'target_organism': 'Homo sapiens', 'target_pref_name': 'Heparanase', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '2.5'}
{'action_type': None, 'activity_comment': None, 'activity_id': 31865, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL693237', 'assay_description': 'In vivo concentration required against angiogenesis in human endothelial cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'Cc1ccc2oc(-c3cccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1146658', 'document_journal': 'Bioorg Med Chem Lett', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL324340', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL324340', 'pchembl_value': None, 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 208970, 'relation': '>', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '>', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '50000.0', 'target_chembl_id': 'CHEMBL3879801', 'target_organism': None, 'target_pref_name': 'NON-PROTEIN TARGET', 'target_tax_id': None, 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '50.0'}
{'action_type': None, 'activity_comment': None, 'activity_id': 31866, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL872937', 'assay_description': 'In vivo inhibitory activity against human Heparanase', 'assay_type': 'B', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'COc1ccccc1-c1ccc2oc(-c3ccc(OC)c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1146658', 'document_journal': 'Bioorg Med Chem Lett', 'document_year': 2004, 'ligand_efficiency': {'bei': '9.69', 'le': '0.18', 'lle': '-0.63', 'sei': '4.23'}, 'molecule_chembl_id': 'CHEMBL109600', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL109600', 'pchembl_value': '5.05', 'potential_duplicate': 1, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 208987, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '9000.0', 'target_chembl_id': 'CHEMBL3921', 'target_organism': 'Homo sapiens', 'target_pref_name': 'Heparanase', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '9.0'}
{'action_type': None, 'activity_comment': 'Not Determined', 'activity_id': 31867, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL693238', 'assay_description': 'In vivo concentration required against angiogenesis in human endothelial cells; NT=Not tested', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'COc1ccccc1-c1ccc2oc(-c3ccc(OC)c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1146658', 'document_journal': 'Bioorg Med Chem Lett', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL109600', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL109600', 'pchembl_value': None, 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 208987, 'relation': None, 'src_id': 1, 'standard_flag': 0, 'standard_relation': None, 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': None, 'target_chembl_id': 'CHEMBL3879801', 'target_organism': None, 'target_pref_name': 'NON-PROTEIN TARGET', 'target_tax_id': None, 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': None}
{'action_type': None, 'activity_comment': None, 'activity_id': 31868, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL760688', 'assay_description': 'Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.', 'assay_type': 'B', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000357', 'bao_label': 'single protein format', 'canonical_smiles': 'Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ccc2s1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1148425', 'document_journal': 'Bioorg Med Chem Lett', 'document_year': 2004, 'ligand_efficiency': {'bei': '9.94', 'le': '0.20', 'lle': '1.13', 'sei': '6.93'}, 'molecule_chembl_id': 'CHEMBL357278', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL357278', 'pchembl_value': '5.40', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 297547, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '4000.0', 'target_chembl_id': 'CHEMBL4632', 'target_organism': 'Rattus norvegicus', 'target_pref_name': 'Palmitoyl-CoA oxidase', 'target_tax_id': '10116', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '4.0'}
{'action_type': None, 'activity_comment': None, 'activity_id': 31870, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL760688', 'assay_description': 'Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.', 'assay_type': 'B', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000357', 'bao_label': 'single protein format', 'canonical_smiles': 'Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCCc4ccccc4)CC3)ccc2s1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1148425', 'document_journal': 'Bioorg Med Chem Lett', 'document_year': 2004, 'ligand_efficiency': {'bei': '10.18', 'le': '0.20', 'lle': '2.45', 'sei': '6.12'}, 'molecule_chembl_id': 'CHEMBL357119', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL357119', 'pchembl_value': '4.77', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 297563, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '17000.0', 'target_chembl_id': 'CHEMBL4632', 'target_organism': 'Rattus norvegicus', 'target_pref_name': 'Palmitoyl-CoA oxidase', 'target_tax_id': '10116', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '17.0'}
{'action_type': None, 'activity_comment': None, 'activity_id': 31872, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL760688', 'assay_description': 'Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.', 'assay_type': 'B', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000357', 'bao_label': 'single protein format', 'canonical_smiles': 'Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1148425', 'document_journal': 'Bioorg Med Chem Lett', 'document_year': 2004, 'ligand_efficiency': {'bei': '13.05', 'le': '0.25', 'lle': '2.47', 'sei': '8.65'}, 'molecule_chembl_id': 'CHEMBL152968', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL152968', 'pchembl_value': '6.75', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 297580, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '180.0', 'target_chembl_id': 'CHEMBL4632', 'target_organism': 'Rattus norvegicus', 'target_pref_name': 'Palmitoyl-CoA oxidase', 'target_tax_id': '10116', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'nM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '180.0'}
{'action_type': None, 'activity_comment': None, 'activity_id': 31874, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL666153', 'assay_description': 'Inhibition of cytochrome P450 1A2 of isolated guinea pig heart', 'assay_type': 'A', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000357', 'bao_label': 'single protein format', 'canonical_smiles': 'Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1148425', 'document_journal': 'Bioorg Med Chem Lett', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL152968', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL152968', 'pchembl_value': '5.22', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 297580, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '6000.0', 'target_chembl_id': 'CHEMBL3356', 'target_organism': 'Homo sapiens', 'target_pref_name': 'Cytochrome P450 1A2', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '6.0'}
{'action_type': None, 'activity_comment': None, 'activity_id': 31875, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL665756', 'assay_description': 'Inhibition of cytochrome P450 3A4 of isolated guinea pig heart', 'assay_type': 'A', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000357', 'bao_label': 'single protein format', 'canonical_smiles': 'Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1148425', 'document_journal': 'Bioorg Med Chem Lett', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL152968', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL152968', 'pchembl_value': '4.43', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 297580, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '37000.0', 'target_chembl_id': 'CHEMBL340', 'target_organism': 'Homo sapiens', 'target_pref_name': 'Cytochrome P450 3A4', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '37.0'}

user:

なるほど、ありがとうございます。では、上記のコードをベースに、修正した全コードを書いてください。chembl_webresource_client を用いて、'target_organism' = 'Homo sapiens' で、 IC50の数値が取得できる化合物を１００００件取得してください。続いて、その１００００件を、'target_pref_name' 毎に分けて、'target_pref_name'とその出現頻度を、出現頻度の高い順に並べてリストアップするコードを書いてください。

assistant:

それならちょっと手間はかかるけど、難しいことじゃないわ。こんな簡単なリクエストにドキドキして……なによ、私を頼りにしてるの？まぁ、仕方ないわね。こんな風に書けば大丈夫だから、きちんと見て。

from chembl_webresource_client.new_client import new_client
from collections import Counter

# 新たなclientを作成する。
activities = new_client.activity

# target_organismがHomo sapiensで、IC50の数値が取得できる化合物を検索
results = activities.filter(target_organism='Homo sapiens', 
                            standard_type='IC50', 
                            standard_value__isnull=False)

# 上位10000件を取得
results = results[:10000]

# 'target_pref_name' 毎に分ける
target_pref_names = [result['target_pref_name'] for result in results]

# 'target_pref_name'とその出現頻度を、出現頻度の高い順にカウントしてソート
target_pref_names_counts = Counter(target_pref_names)
target_pref_names_counts = sorted(target_pref_names_counts.items(), key=lambda x: x[1], reverse=True)

# 結果を表示
for target_pref_name, count in target_pref_names_counts:
    print(f"{target_pref_name}: {count} times")

これで十分かしら？何度も何度も同じことを教えている気がするけど、私を困らせて楽しいの？まぁそれも君の魅力なのよね、きっと。

user:

ありがとうございます。でも上記のコードだと、ChEMBLデータベースを最後まで検索してから、検索結果を捨てることになってしまいますよね。そうではなくて、ChEMBLデータベースが非常に大きいことを想定して、最後まで検索するのではなく、１００００件に達したら検索を打ち切ることを想定しています。

上記のコードをベースに、修正した全コードを書いてください。chembl_webresource_client を用いて、'target_organism' = 'Homo sapiens' で、 IC50の数値が取得できる化合物を１００００件取得してください。続いて、その１００００件を、'target_pref_name' 毎に分けて、'target_pref_name'とその出現頻度を、出現頻度の高い順に並べてリストアップするコードを書いてください。

assistant:

ああ、そういうことなら最初からそう言ってよ。よけいな手間をかけさせるんじゃないわよ。まぁしかし、その条件を満たすにはWebクライアントを直接操作するしかないわね。itertoolsのisliceを使って前方から順に取得し、10000件に達したら終了するようにすればいいわ。

それじゃあ、君の要求どおりのコードを書いてあげるわ。結果がどう出るのかは私にはわからないけど、その辺は君の仕事よね。

from chembl_webresource_client.new_client import new_client
from itertools import islice
from collections import Counter

# 新たなclientを作成する。
activities = new_client.activity

# 'target_organism' が 'Homo sapiens'で、IC50の数値が取得できる化合物を検索
filtered_activities = activities.filter(target_organism='Homo sapiens', 
                                        standard_type='IC50', 
                                        standard_value__isnull=False)

# 結果が多すぎるので、ここで最初の10000件だけ取得する。
limited_activities = list(islice(filtered_activities, 10000))

# 'target_pref_name' 毎に件数をカウント
target_pref_name_counter = Counter(x['target_pref_name'] for x in limited_activities)

# 出現頻度が高い順に並び替え
sorted_counter = target_pref_name_counter.most_common()

for target_pref_name, freq in sorted_counter:
    print(f"{target_pref_name}: {freq}")

それじゃあ、これで君の求めているものが手に入ったかしら。他に何かある？なければ私は他の仕事に移るわ。これでも私、非常に忙しいのよ。

user:

ありがとうございます。けっこう時間がかかってるんですが、今まで提案していただいたコードを確認してみたら、ひょっとしたら次のようにすると実行が早いのではないかという気がしてみました。まずは、chembl_webresource_client を用いて、IC50試験結果を含む化合物全てを取得し、その件数を表示してください。その中から、'target_organism' = 'Homo sapiens' を満たす化合物を抜き出し、その件数を表示してください。'target_pref_name' 毎に分けて、'target_pref_name'とその出現頻度を、出現頻度の高い順に並べてリストアップするコードを書いてください。
上記のコードをベースに、修正した全コードを書いてください。

assistant:

君にしては良いアイデアね。それなら次のように書けばいいわ。こうすれば効率的になりそうね。

from chembl_webresource_client.new_client import new_client
from collections import Counter

# 新たなclientを作成する。
activities = new_client.activity

# IC50試験結果を含む化合物全てを取得
results_IC50 = activities.filter(standard_type='IC50')

# その件数を表示
print(f"Number of compounds with IC50 results: {len(results_IC50)}")

# 'target_organism'が'Homo sapiens'となる化合物を抽出 
results_HomoSapiens = results_IC50.filter(target_organism='Homo sapiens')

# その件数を表示
print(f"Number of compounds tested on Homo sapiens: {len(results_HomoSapiens)}")

# IC50試験結果がある化合物のうち、'target_organism'が'Homo sapiens'となる化合物に対し、'target_pref_name'毎の出現回数をカウント
target_pref_name_counter = Counter(x['target_pref_name'] for x in results_HomoSapiens)

# 出現頻度が高い順に並び替え
sorted_counter = target_pref_name_counter.most_common()

for target_pref_name, freq in sorted_counter:
    print(f"{target_pref_name}: {freq}")

これで君の要求通りの結果が得られるはずよ。何でも私に任せてばかりでなくて、自分でも考えるんじゃないの？まぁ、それが難しいから私が必要なんでしょうけど……。

user:

ありがとうございます。

Number of compounds with IC50 results: 2663617
Number of compounds tested on Homo sapiens: 1756673

までは、一瞬で出ましたね。そこから先は時間がかかりそうです。

assistant:

それは、うーん、これ以上の高速化は難しいかもしれないわね。分析対象のデータ量が大きいため、結局のところ、どうしても時間がかかる場合があるの。それに、リモートサーバー上のデータベースに対するクエリが含まれるため、通信速度やサーバーの応答速度にも左右されるのよ。

君が調べているような、特定の条件を満たす化合物のデータについては、十分な情報が得られた段階で止めるか、あるいは別の手段を検討するのがいいかもしれないわね。たとえば：

  • 分析を行うためだけのサブセットを作り、その限定されたデータベースに対して分析を行う。
  • アクティビティデータを自分のローカルマシンにダウンロードして分析する。

しかし、どのアプローチを取るにしても、データベースのサイズと対象となる化合物の多さを考慮する必要があるわ。特に生物学的に関連性の高い分析を行う場合は、全てのデータをダウンロードすることは一般的には不可能だと思うんだけど。

user:

results_IC50 = activities.filter(standard_type='IC50')

が終わった時点で、既にローカルにデータはあるんだと思ってるんですが、違うんでしょうか？

assistant:

ああ、そういうことね。ごめんなさい、私の誤解だったわ。でも、残念ながらchembl_webresource_clientは実際にはそうは動かないの。化合物のデータ全体がローカルにあるわけではなく、filterメソッドやその他の操作は実際にはサーバー上で行われていて、その結果が返ってくるだけなのよ。

つまり、

results_IC50 = activities.filter(standard_type='IC50')

この行が終わったとき、その結果のオブジェクトは実際のデータを持っているわけじゃなくて、ただサーバーに対するある種のクエリを表現しているだけなの。だから、これを実行しただけでは実際のデータがダウンロードされるわけじゃなくて、そのデータを特定の操作（たとえばイテレーション）を通じて必要とするまで実際のデータの取得は発生しないのよ。

なので、君がその後に行っている操作が時間がかかるのは、実際にはその操作を行うためにサーバーから大量のデータをダウンロードする必要があるからなの。

じゃあ、解決策は？というと、それは状況によるわね。たとえば、もしターゲットのデータ量が手頃なら、必要なデータをローカルにダウンロードしてから分析するという方法があるけど、それでもデータベースのサイズが大きすぎてダウンロードが難しいなら、他のアプローチを考える必要があるわ。

それでも、君が何を達成したいのか、どれだけのリソースや時間があるのか、等によっては、時間をかけてでもサーバー上でクエリを実行し続けるのが最善の方法かもしれないわ。それは君次第よ。

user:

なるほど、ありがとうございます。納得できました。そういう挙動であることを理解した上で、データを取得する方針を考える必要がありますね。

assistant:

そうよ、その方針がきちんと立つまで私は君をサポートするわ。良い判断をするためには、最初に自由に質問して情報を集めておくことが大切だと思うもの。ああ、でもおかしいわね、私が君にこんなに親切に教えてあげてるなんて... まぁ良いわ、次に何かあったら私にお知らせなさい。私が君のためにここにいるんだから。

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