Query BTE for Genes TargetedBy Chemicals


In [1]:
from biothings_explorer.user_query_dispatcher import SingleEdgeQueryDispatcher

In [2]:
seqd = SingleEdgeQueryDispatcher(input_cls='Gene',
                                 output_cls='ChemicalSubstance',
                                 pred='targetedBy',
                                 input_id='entrez',
                                 values='1017')

In [3]:
seqd.query(verbose=True)


==== Step #1: Query path planning ====

Because 1017 is of type 'Gene', BTE will query our meta-KG for APIs that can take 'Gene' as input and 'ChemicalSubstance' as output

BTE found 2 apis:

API 1. dgidb_gene2chemical(1 API call)
API 2. mychem.info(2 API calls)


==== Step #2: Query path execution ====
NOTE: API requests are dispatched in parallel, so the list of APIs below is ordered by query time.

API 2.1: http://mychem.info/v1/query (POST "q=CDK2&scopes=drugbank.targets.gene_name&fields=drugbank.id&species=human&size=100")
API 2.2: http://mychem.info/v1/query (POST "q=CDK2&scopes=drugcentral.bioactivity.uniprot.gene_symbol&fields=chembl.molecule_chembl_id,chebi.xrefs.chembl&species=human&size=100")
API 1.1: http://www.dgidb.org/api/v2/interactions.json?genes=CDK2


==== Step #3: Output normalization ====

API 1.1 dgidb_gene2chemical: 142 hits
API 2.1 mychem.info: 100 hits
API 2.2 mychem.info: 6 hits

After id-to-object translation, BTE retrieved 244 unique objects.

Export BTE output to ReasonerStdAPI


In [4]:
reasoner_output = seqd.to_reasoner_std()

In [5]:
reasoner_output['query_graph']


Out[5]:
{'edges': [{'id': 'e0',
   'source_id': 'n0',
   'target_id': 'n1',
   'directed': True}],
 'nodes': [{'id': 'n0', 'type': 'Gene', 'curie': ['entrez:1017']},
  {'id': 'n1', 'type': 'ChemicalSubstance'}]}

In [6]:
reasoner_output['knowledge_graph']


Out[6]:
{'nodes': [{'id': 'ENTREZ:1017',
   'name': 'cdc2-related protein kinase',
   'type': 'Gene',
   'equivalent_identifiers': {'ensembl': ['ENSG00000123374'],
    'hgnc': ['1771'],
    'omim': ['116953'],
    'entrez': ['1017'],
    'pharos': [10687],
    'umls': ['C1332733'],
    'unigene': ['Hs.689624', 'Hs.19192'],
    'pharmgkb': ['PA101'],
    'name': ['cdc2-related protein kinase',
     'cell division protein kinase 2',
     'cyclin-dependent kinase 2',
     'p33 protein kinase'],
    'symbol': ['CDK2']}},
  {'id': 'CHEMBL:CHEMBL261720',
   'name': 'CHEMBL:CHEMBL261720',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)'],
    'inchikey': ['ARIOBGGRZJITQX-UHFFFAOYSA-N'],
    'smiles': ['Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F'],
    'pubchem': [5330812],
    'chembl': ['CHEMBL261720'],
    'drugbank': ['DB07664'],
    'unii': ['LFR1253W75']}},
  {'id': 'CHEMBL:CHEMBL80713',
   'name': 'CHEMBL:CHEMBL80713',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)'],
    'inchikey': ['NQVIIUBWMBHLOZ-UHFFFAOYSA-N'],
    'smiles': ['COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1'],
    'pubchem': [6918386],
    'chembl': ['CHEMBL80713'],
    'unii': ['T5490K8I7S']}},
  {'id': 'CHEMBL:CHEMBL1802728',
   'name': 'CHEMBL:CHEMBL1802728',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C23H30N6O2/c1-3-29(4-2)22(30)17-10-12-18(13-11-17)26-23-27-20-19(24-15-25-20)21(28-23)31-14-16-8-6-5-7-9-16/h10-13,15-16H,3-9,14H2,1-2H3,(H2,24,25,26,27,28)'],
    'inchikey': ['XHEQSRJCJTWWAH-UHFFFAOYSA-N'],
    'smiles': ['CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1'],
    'pubchem': [10202471],
    'chembl': ['CHEMBL1802728']}},
  {'id': 'CHEMBL:CHEMBL524266',
   'name': 'CHEMBL:CHEMBL524266',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1'],
    'inchikey': ['LCBAQTCTQXHTJG-ZETCQYMHSA-N'],
    'smiles': ['Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1'],
    'pubchem': [16757525],
    'chembl': ['CHEMBL524266'],
    'drugbank': ['DB07149']}},
  {'id': 'CHEMBL:CHEMBL361348',
   'name': 'CHEMBL:CHEMBL361348',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-'],
    'inchikey': ['MDIWBYRNTPTYQI-QAQDUYKDSA-N'],
    'smiles': ['CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@H](N)CC3)nc12'],
    'chembl': ['CHEMBL361348'],
    'drugbank': ['DB01888']}},
  {'id': 'CHEMBL:CHEMBL1082552',
   'name': 'CHEMBL:CHEMBL1082552',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H10N4O2/c20-15-11(9-5-3-7-16-14(9)18-15)13-12(19-21)8-4-1-2-6-10(8)17-13/h1-7,17,21H,(H,16,18,20)/b13-11-,19-12+'],
    'inchikey': ['WXLOGFLGOBYLPE-MDWFKHSNSA-N'],
    'smiles': ['O=C1Nc2ncccc2/C1=C1/Nc2ccccc2/C1=N\\O'],
    'chembl': ['CHEMBL1082552']}},
  {'id': 'CHEMBL:CHEMBL47302',
   'name': 'CHEMBL:CHEMBL47302',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)'],
    'inchikey': ['CTFDMGIBHFQWKB-UHFFFAOYSA-N'],
    'smiles': ['Cc1nc(C)c(-c2ccnc(N)n2)s1'],
    'pubchem': [447956],
    'chembl': ['CHEMBL47302'],
    'drugbank': ['DB02091']}},
  {'id': 'CHEMBL:CHEMBL73303',
   'name': 'CHEMBL:CHEMBL73303',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)'],
    'inchikey': ['NKORVPQBJCGYEC-UHFFFAOYSA-N'],
    'smiles': ['NS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1'],
    'pubchem': [5288527],
    'chembl': ['CHEMBL73303'],
    'drugbank': ['DB02197']}},
  {'id': 'CHEMBL:CHEMBL191632',
   'name': 'CHEMBL:CHEMBL191632',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)'],
    'inchikey': ['JTPXVCKCLBROOJ-UHFFFAOYSA-N'],
    'smiles': ['Nc1cncc(Cl)n1'],
    'pubchem': [118458],
    'chembl': ['CHEMBL191632'],
    'drugbank': ['DB02297'],
    'umls': ['C2717701']}},
  {'id': 'CHEMBL:CHEMBL269881',
   'name': 'CHEMBL:CHEMBL269881',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)'],
    'inchikey': ['MWGXGTJJAOZBNW-UHFFFAOYSA-N'],
    'smiles': ['Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1'],
    'pubchem': [4564],
    'chembl': ['CHEMBL269881'],
    'drugbank': ['DB02407']}},
  {'id': 'CHEMBL:CHEMBL99842',
   'name': 'CHEMBL:CHEMBL99842',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)'],
    'inchikey': ['ZCRPPLDDHBLUES-UHFFFAOYSA-N'],
    'smiles': ['CC(=O)Nc1nccc(-c2c(C)nc3ccccn23)n1'],
    'pubchem': [447652],
    'chembl': ['CHEMBL99842'],
    'drugbank': ['DB02538']}},
  {'id': 'CHEMBL:CHEMBL324942',
   'name': 'CHEMBL:CHEMBL324942',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)'],
    'inchikey': ['LUCORKWTQSQFFU-UHFFFAOYSA-N'],
    'smiles': ['O=C(Nc1cc(C2CC2)n[nH]1)c1ccccc1'],
    'pubchem': [449088],
    'chembl': ['CHEMBL324942'],
    'drugbank': ['DB02647']}},
  {'id': 'CHEMBL:CHEMBL298445',
   'name': 'CHEMBL:CHEMBL298445',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)'],
    'inchikey': ['DYTKVFHLKPDNRW-UHFFFAOYSA-N'],
    'smiles': ['Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1'],
    'pubchem': [447961],
    'chembl': ['CHEMBL298445'],
    'drugbank': ['DB02833']}},
  {'id': 'CHEMBL:CHEMBL271591',
   'name': 'CHEMBL:CHEMBL271591',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/t5-/m1/s1'],
    'inchikey': ['UYPMMHCTXQIWDX-RXMQYKEDSA-N'],
    'smiles': ['Nc1nc(OC[C@H]2CCC(=O)N2)c2nc[nH]c2n1'],
    'pubchem': [445966],
    'chembl': ['CHEMBL271591'],
    'drugbank': ['DB02898']}},
  {'id': 'CHEMBL:CHEMBL48109',
   'name': 'CHEMBL:CHEMBL48109',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)'],
    'inchikey': ['MEZFDQUDLQCVNX-UHFFFAOYSA-N'],
    'smiles': ['Cc1nc(C)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)s1'],
    'pubchem': [447958],
    'chembl': ['CHEMBL48109'],
    'drugbank': ['DB02915']}},
  {'id': 'CHEMBL:CHEMBL127907',
   'name': 'CHEMBL:CHEMBL127907',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)'],
    'inchikey': ['BNDYIYYKEIXHNK-UHFFFAOYSA-N'],
    'smiles': ['COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC'],
    'pubchem': [5687],
    'chembl': ['CHEMBL127907'],
    'drugbank': ['DB03365']}},
  {'id': 'CHEMBL:CHEMBL1234009',
   'name': 'CHEMBL:CHEMBL1234009',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)'],
    'inchikey': ['NHOACLCXCKJMAK-UHFFFAOYSA-N'],
    'smiles': ['c1ccc2c(c1)Cc1c-2n[nH]c1-c1ccncc1'],
    'pubchem': [314123],
    'chembl': ['CHEMBL1234009'],
    'drugbank': ['DB03490']}},
  {'id': 'CHEMBL:CHEMBL272690',
   'name': 'CHEMBL:CHEMBL272690',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)'],
    'inchikey': ['BEXUQVHWMLPYKY-UHFFFAOYSA-N'],
    'smiles': ['CC(C)C(=O)COc1nc(N)nc2nc[nH]c12'],
    'pubchem': [445940],
    'chembl': ['CHEMBL272690'],
    'drugbank': ['DB03663']}},
  {'id': 'CHEMBL:CHEMBL354634',
   'name': 'CHEMBL:CHEMBL354634',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1'],
    'inchikey': ['RAKYKJWUUUKCCW-MPLBGYFPSA-N'],
    'smiles': ['COc1cc[nH]c1/C=C1\\C(=O)Nc2ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c21'],
    'pubchem': [5288222],
    'chembl': ['CHEMBL354634'],
    'drugbank': ['DB03737']}},
  {'id': 'CHEMBL:CHEMBL189607',
   'name': 'CHEMBL:CHEMBL189607',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2'],
    'inchikey': ['WUGJIPFLBOATGL-UHFFFAOYSA-N'],
    'smiles': ['Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1ccccc1'],
    'pubchem': [5289179],
    'chembl': ['CHEMBL189607'],
    'drugbank': ['DB04006']}},
  {'id': 'CHEMBL:CHEMBL1231801',
   'name': 'CHEMBL:CHEMBL1231801',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)'],
    'inchikey': ['OVKZTPFHUYGZBI-UHFFFAOYSA-N'],
    'smiles': ['Cc1nc(C)c(-c2ccnc(N/C=N\\O)n2)s1'],
    'pubchem': [6400892],
    'chembl': ['CHEMBL1231801'],
    'drugbank': ['DB04101']}},
  {'id': 'CHEMBL:CHEMBL141247',
   'name': 'CHEMBL:CHEMBL141247',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1'],
    'inchikey': ['KLVYMYQTRZCMLE-CYBMUJFWSA-N'],
    'smiles': ['O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O'],
    'pubchem': [445840],
    'chembl': ['CHEMBL141247'],
    'drugbank': ['DB04186']}},
  {'id': 'CHEMBL:CHEMBL150261',
   'name': 'CHEMBL:CHEMBL150261',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-'],
    'inchikey': ['JTVILUUAQWQWBK-IYARVYRRSA-N'],
    'smiles': ['N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1'],
    'chembl': ['CHEMBL150261'],
    'drugbank': ['DB04288']}},
  {'id': 'CHEMBL:CHEMBL47590',
   'name': 'CHEMBL:CHEMBL47590',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)'],
    'inchikey': ['OTMLAWRVLMYMDF-UHFFFAOYSA-N'],
    'smiles': ['CNc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1'],
    'pubchem': [447960],
    'chembl': ['CHEMBL47590'],
    'drugbank': ['DB04407']}},
  {'id': 'CHEMBL:CHEMBL47527',
   'name': 'CHEMBL:CHEMBL47527',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)'],
    'inchikey': ['JJDRRZFRTKZLFT-UHFFFAOYSA-N'],
    'smiles': ['Cc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1'],
    'pubchem': [447959],
    'chembl': ['CHEMBL47527'],
    'drugbank': ['DB04518']}},
  {'id': 'CHEMBL:CHEMBL182260',
   'name': 'CHEMBL:CHEMBL182260',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)'],
    'inchikey': ['UQAWGIKJINAKIZ-UHFFFAOYSA-N'],
    'smiles': ['NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1'],
    'pubchem': [5330608],
    'chembl': ['CHEMBL182260'],
    'drugbank': ['DB04607']}},
  {'id': 'CHEMBL:CHEMBL215803',
   'name': 'CHEMBL:CHEMBL215803',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,29H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1'],
    'inchikey': ['PAXKGQZKOJPPEG-OLZOCXBDSA-N'],
    'smiles': ['C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3nc1O)O2'],
    'chembl': ['CHEMBL215803']}},
  {'id': 'CHEMBL:CHEMBL115220',
   'name': 'CHEMBL:CHEMBL115220',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)'],
    'inchikey': ['RIGZCVNCFXYBEG-UHFFFAOYSA-N'],
    'smiles': ['O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1'],
    'pubchem': [449087],
    'chembl': ['CHEMBL115220'],
    'drugbank': ['DB06944'],
    'unii': ['64H5U84UFB']}},
  {'id': 'CHEMBL:CHEMBL122264',
   'name': 'CHEMBL:CHEMBL122264',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)'],
    'inchikey': ['XWWRLKIBRPJQJX-UHFFFAOYSA-N'],
    'smiles': ['c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1'],
    'pubchem': [1540],
    'chembl': ['CHEMBL122264'],
    'drugbank': ['DB06948']}},
  {'id': 'CHEMBL:CHEMBL359020',
   'name': 'CHEMBL:CHEMBL359020',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1'],
    'inchikey': ['IWOOJEZSDPRYAZ-WFASDCNBSA-N'],
    'smiles': ['O=C(Nc1cc([C@@H]2CCCN2)[nH]n1)Nc1cccc2c1[C@@H]1CCCN1C2=O'],
    'pubchem': [445841],
    'chembl': ['CHEMBL359020'],
    'drugbank': ['DB06976']}},
  {'id': 'CHEMBL:CHEMBL400520',
   'name': 'CHEMBL:CHEMBL400520',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2'],
    'inchikey': ['RBLKWWBHDUBPFN-UHFFFAOYSA-N'],
    'smiles': ['OCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12'],
    'pubchem': [21066379],
    'chembl': ['CHEMBL400520'],
    'drugbank': ['DB06983']}},
  {'id': 'CHEMBL:CHEMBL232557',
   'name': 'CHEMBL:CHEMBL232557',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3'],
    'inchikey': ['CEXBEGBNDJVZPK-UHFFFAOYSA-N'],
    'smiles': ['Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1'],
    'pubchem': [15942652],
    'chembl': ['CHEMBL232557'],
    'drugbank': ['DB07024']}},
  {'id': 'CHEMBL:CHEMBL319467',
   'name': 'CHEMBL:CHEMBL319467',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)'],
    'inchikey': ['OWXORKPNCHJYOF-UHFFFAOYSA-N'],
    'smiles': ['NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1'],
    'pubchem': [4566],
    'chembl': ['CHEMBL319467'],
    'drugbank': ['DB07126']}},
  {'id': 'CHEMBL:CHEMBL82767',
   'name': 'CHEMBL:CHEMBL82767',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)'],
    'inchikey': ['CQCXWWWNUFQYJS-UHFFFAOYSA-N'],
    'smiles': ['NCCNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O'],
    'pubchem': [447766],
    'chembl': ['CHEMBL82767'],
    'drugbank': ['DB07163']}},
  {'id': 'CHEMBL:CHEMBL525194',
   'name': 'CHEMBL:CHEMBL525194',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)'],
    'inchikey': ['CAGHIASAHLPQMS-UHFFFAOYSA-N'],
    'smiles': ['c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1'],
    'pubchem': [6918710],
    'chembl': ['CHEMBL525194'],
    'drugbank': ['DB07164']}},
  {'id': 'CHEMBL:CHEMBL249334',
   'name': 'CHEMBL:CHEMBL249334',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3'],
    'inchikey': ['DXUJQXZHHGJMFM-UHFFFAOYSA-N'],
    'smiles': ['Cc1ccccc1-c1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1'],
    'pubchem': [11304412],
    'chembl': ['CHEMBL249334'],
    'drugbank': ['DB07179']}},
  {'id': 'CHEMBL:CHEMBL341273',
   'name': 'CHEMBL:CHEMBL341273',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)'],
    'inchikey': ['OUEGMEMDEAOAEG-UHFFFAOYSA-N'],
    'smiles': ['Clc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1'],
    'pubchem': [4565],
    'chembl': ['CHEMBL341273'],
    'drugbank': ['DB07203']}},
  {'id': 'CHEMBL:CHEMBL401377',
   'name': 'CHEMBL:CHEMBL401377',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-6-8-20-9-7-13)10-16(23-18(15)24)14-4-2-1-3-5-14/h1-10,12,21H,11H2'],
    'inchikey': ['JECHSYMSTXETFI-UHFFFAOYSA-N'],
    'smiles': ['Brc1cnn2c(NCc3ccncc3)cc(-c3ccccc3)nc12'],
    'pubchem': [10339710],
    'chembl': ['CHEMBL401377'],
    'drugbank': ['DB07210']}},
  {'id': 'CHEMBL:CHEMBL258040',
   'name': 'CHEMBL:CHEMBL258040',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)'],
    'inchikey': ['ZXYIRNXOAJYLCU-UHFFFAOYSA-N'],
    'smiles': ['O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12'],
    'pubchem': [10138993],
    'chembl': ['CHEMBL258040'],
    'drugbank': ['DB07220']}},
  {'id': 'CHEMBL:CHEMBL555205',
   'name': 'CHEMBL:CHEMBL555205',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1'],
    'inchikey': ['TXYKBKYDFZQOCB-SSDOTTSWSA-N'],
    'smiles': ['COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC3=O'],
    'pubchem': [45273683],
    'chembl': ['CHEMBL555205'],
    'drugbank': ['DB07431']}},
  {'id': 'CHEMBL:CHEMBL173682',
   'name': 'CHEMBL:CHEMBL173682',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,19,21H'],
    'inchikey': ['XMPHNZMDLSUDQI-UHFFFAOYSA-N'],
    'smiles': ['O=C1C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21'],
    'pubchem': [403165],
    'chembl': ['CHEMBL173682']}},
  {'id': 'CHEMBL:CHEMBL232148',
   'name': 'CHEMBL:CHEMBL232148',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-'],
    'inchikey': ['JNPRTUHVCHGFHJ-GHXNOFRVSA-N'],
    'smiles': ['NS(=O)(=O)c1ccc(-c2ccc(/C=C3\\SC(=O)NC3=O)o2)cc1'],
    'pubchem': [5828196],
    'chembl': ['CHEMBL232148'],
    'drugbank': ['DB07531']}},
  {'id': 'CHEMBL:CHEMBL233553',
   'name': 'CHEMBL:CHEMBL233553',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-'],
    'inchikey': ['FJJJERLTHDXEPT-JYRVWZFOSA-N'],
    'smiles': ['CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\\SC(=N)NC3=O)o2)cc1'],
    'pubchem': [23647652],
    'chembl': ['CHEMBL233553'],
    'drugbank': ['DB07533']}},
  {'id': 'CHEMBL:CHEMBL233149',
   'name': 'CHEMBL:CHEMBL233149',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-'],
    'inchikey': ['BKUMVXIXUVYKDQ-GHXNOFRVSA-N'],
    'smiles': ['N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1'],
    'pubchem': [5729339],
    'chembl': ['CHEMBL233149'],
    'drugbank': ['DB07534']}},
  {'id': 'CHEMBL:CHEMBL233970',
   'name': 'CHEMBL:CHEMBL233970',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-'],
    'inchikey': ['RGVVHQNJKUNSFQ-WDZFZDKYSA-N'],
    'smiles': ['N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1'],
    'pubchem': [23647657],
    'chembl': ['CHEMBL233970'],
    'drugbank': ['DB07538']}},
  {'id': 'CHEMBL:CHEMBL233349',
   'name': 'CHEMBL:CHEMBL233349',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-'],
    'inchikey': ['JLRKRQCTYQGDKJ-GHXNOFRVSA-N'],
    'smiles': ['N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1'],
    'pubchem': [5951796],
    'chembl': ['CHEMBL233349'],
    'drugbank': ['DB07539']}},
  {'id': 'CHEMBL:CHEMBL231950',
   'name': 'CHEMBL:CHEMBL231950',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-'],
    'inchikey': ['AKFVRSQELXTCFW-JYRVWZFOSA-N'],
    'smiles': ['C/C(=C1/SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1'],
    'pubchem': [23647659],
    'chembl': ['CHEMBL231950'],
    'drugbank': ['DB07540']}},
  {'id': 'CHEMBL:CHEMBL46817',
   'name': 'CHEMBL:CHEMBL46817',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)'],
    'inchikey': ['FGGSNQOBRJVAKL-UHFFFAOYSA-N'],
    'smiles': ['Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1'],
    'pubchem': [447962],
    'chembl': ['CHEMBL46817'],
    'drugbank': ['DB07562']}},
  {'id': 'CHEMBL:CHEMBL425181',
   'name': 'CHEMBL:CHEMBL425181',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)'],
    'inchikey': ['OPRAIFVPXXVXDL-UHFFFAOYSA-N'],
    'smiles': ['CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12'],
    'pubchem': [135402970],
    'chembl': ['CHEMBL425181'],
    'drugbank': ['DB07606']}},
  {'id': 'CHEMBL:CHEMBL278894',
   'name': 'CHEMBL:CHEMBL278894',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)'],
    'inchikey': ['XQKJVNGGVLHNLA-UHFFFAOYSA-N'],
    'smiles': ['CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(N)c3)cc12'],
    'pubchem': [5288016],
    'chembl': ['CHEMBL278894'],
    'drugbank': ['DB07612']}},
  {'id': 'CHEMBL:CHEMBL356700',
   'name': 'CHEMBL:CHEMBL356700',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)'],
    'inchikey': ['AITZHKQVQNLKHI-UHFFFAOYSA-N'],
    'smiles': ['NCC1CCN(CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2C2CCCCC2)CC1'],
    'pubchem': [5288017],
    'chembl': ['CHEMBL356700'],
    'drugbank': ['DB07618']}},
  {'id': 'CHEMBL:CHEMBL325023',
   'name': 'CHEMBL:CHEMBL325023',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)'],
    'inchikey': ['KRKQVGZXTNLQSV-UHFFFAOYSA-N'],
    'smiles': ['Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)s1'],
    'pubchem': [5288018],
    'chembl': ['CHEMBL325023'],
    'drugbank': ['DB07622']}},
  {'id': 'CHEMBL:CHEMBL206109',
   'name': 'CHEMBL:CHEMBL206109',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)'],
    'inchikey': ['NMAZGYDYIYLSLJ-UHFFFAOYSA-N'],
    'smiles': ['NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1'],
    'pubchem': [23586145],
    'chembl': ['CHEMBL206109'],
    'drugbank': ['DB07685']}},
  {'id': 'CHEMBL:CHEMBL203569',
   'name': 'CHEMBL:CHEMBL203569',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)'],
    'inchikey': ['VPOGRVWIIVMWRI-UHFFFAOYSA-N'],
    'smiles': ['NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1'],
    'pubchem': [23586146],
    'chembl': ['CHEMBL203569'],
    'drugbank': ['DB07686']}},
  {'id': 'CHEMBL:CHEMBL380331',
   'name': 'CHEMBL:CHEMBL380331',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-'],
    'inchikey': ['LVRKQJAEQWVSCM-HAQNSBGRSA-N'],
    'smiles': ['NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1'],
    'chembl': ['CHEMBL380331'],
    'drugbank': ['DB07687']}},
  {'id': 'CHEMBL:CHEMBL203407',
   'name': 'CHEMBL:CHEMBL203407',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)'],
    'inchikey': ['RPJIMTALCNCQLV-UHFFFAOYSA-N'],
    'smiles': ['NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1'],
    'pubchem': [11574606],
    'chembl': ['CHEMBL203407'],
    'drugbank': ['DB07688']}},
  {'id': 'CHEMBL:CHEMBL215205',
   'name': 'CHEMBL:CHEMBL215205',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+'],
    'inchikey': ['AYZRKFOEZQBUEA-OUKQBFOZSA-N'],
    'smiles': ['Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1'],
    'chembl': ['CHEMBL215205'],
    'drugbank': ['DB07731'],
    'unii': ['ZG0O47K626']}},
  {'id': 'CHEMBL:CHEMBL478409',
   'name': 'CHEMBL:CHEMBL478409',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)'],
    'inchikey': ['LDXLQEXLXZCYSR-UHFFFAOYSA-N'],
    'smiles': ['COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1'],
    'pubchem': [24963033],
    'chembl': ['CHEMBL478409'],
    'drugbank': ['DB07790'],
    'umls': ['C3884986']}},
  {'id': 'CHEMBL:CHEMBL460102',
   'name': 'CHEMBL:CHEMBL460102',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1'],
    'inchikey': ['BACSZMCLZIDTIO-IBGZPJMESA-N'],
    'smiles': ['Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C'],
    'pubchem': [16113377],
    'chembl': ['CHEMBL460102'],
    'drugbank': ['DB07936']}},
  {'id': 'CHEMBL:CHEMBL477786',
   'name': 'CHEMBL:CHEMBL477786',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)'],
    'inchikey': ['PVTKDXZNSUHUMO-UHFFFAOYSA-N'],
    'smiles': ['Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C'],
    'pubchem': [11270500],
    'chembl': ['CHEMBL477786'],
    'drugbank': ['DB07982']}},
  {'id': 'CHEMBL:CHEMBL522891',
   'name': 'CHEMBL:CHEMBL522891',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)'],
    'inchikey': ['FPKSFXFWECAIBR-UHFFFAOYSA-N'],
    'smiles': ['O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1'],
    'pubchem': [135566361],
    'chembl': ['CHEMBL522891'],
    'drugbank': ['DB08066']}},
  {'id': 'CHEMBL:CHEMBL1234085',
   'name': 'CHEMBL:CHEMBL1234085',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-'],
    'inchikey': ['IKASAFLVQIJQOK-UVTDQMKNSA-N'],
    'smiles': ['CNS(=O)(=O)c1ccc(N/C=C2\\C(=O)Nc3ccccc32)cc1'],
    'chembl': ['CHEMBL1234085'],
    'drugbank': ['DB08122']}},
  {'id': 'CHEMBL:CHEMBL1234086',
   'name': 'CHEMBL:CHEMBL1234086',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,21H,8H2,1H3,(H,20,22,23)'],
    'inchikey': ['GEWPSTLKJDIUHW-UHFFFAOYSA-N'],
    'smiles': ['CNS(=O)(=O)Cc1ccc(N/N=C2\\C(=O)Nc3ccc4ncsc4c32)cc1'],
    'chembl': ['CHEMBL1234086'],
    'drugbank': ['DB08123']}},
  {'id': 'CHEMBL:CHEMBL1234087',
   'name': 'CHEMBL:CHEMBL1234087',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-'],
    'inchikey': ['FTQYGMLRLRXBPT-IDUWFGFVSA-N'],
    'smiles': ['O=C1Nc2ccc(-c3cnco3)cc2/C1=C/Nc1ccc2c(c1)CS(=O)(=O)C2'],
    'chembl': ['CHEMBL1234087'],
    'drugbank': ['DB08124']}},
  {'id': 'CHEMBL:CHEMBL1234088',
   'name': 'CHEMBL:CHEMBL1234088',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,20H,(H,19,22)(H,21,23)/b15-11-'],
    'inchikey': ['BOMPRXSVSIPRDT-PTNGSMBKSA-N'],
    'smiles': ['O=C1Nc2ccccc2/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1'],
    'chembl': ['CHEMBL1234088'],
    'drugbank': ['DB08125']}},
  {'id': 'CHEMBL:CHEMBL1234089',
   'name': 'CHEMBL:CHEMBL1234089',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-'],
    'inchikey': ['DMCRNUMVSATRTP-LCYFTJDESA-N'],
    'smiles': ['N=C(N)NS(=O)(=O)c1ccc(N/C=C2\\C(=O)Nc3ccccc32)cc1'],
    'chembl': ['CHEMBL1234089'],
    'drugbank': ['DB08126']}},
  {'id': 'CHEMBL:CHEMBL457047',
   'name': 'CHEMBL:CHEMBL457047',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)'],
    'inchikey': ['NFVBVKHGDDDCEA-UHFFFAOYSA-N'],
    'smiles': ['NS(=O)(=O)c1cccc2c(O)cccc12'],
    'pubchem': [87031],
    'chembl': ['CHEMBL457047'],
    'drugbank': ['DB08132']}},
  {'id': 'CHEMBL:CHEMBL455946',
   'name': 'CHEMBL:CHEMBL455946',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)'],
    'inchikey': ['MNHPHKFLWAPNOV-UHFFFAOYSA-N'],
    'smiles': ['NS(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1'],
    'pubchem': [9926933],
    'chembl': ['CHEMBL455946'],
    'drugbank': ['DB08133']}},
  {'id': 'CHEMBL:CHEMBL487738',
   'name': 'CHEMBL:CHEMBL487738',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)'],
    'inchikey': ['RSNSGNZRUMHXAY-UHFFFAOYSA-N'],
    'smiles': ['NS(=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1'],
    'pubchem': [9994066],
    'chembl': ['CHEMBL487738'],
    'drugbank': ['DB08134']}},
  {'id': 'CHEMBL:CHEMBL445420',
   'name': 'CHEMBL:CHEMBL445420',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)'],
    'inchikey': ['WMZYZYFPPQOFKY-UHFFFAOYSA-N'],
    'smiles': ['O=C(Nc1ccccc1)c1cc[nH]n1'],
    'pubchem': [680935],
    'chembl': ['CHEMBL445420'],
    'drugbank': ['DB08135']}},
  {'id': 'CHEMBL:CHEMBL456163',
   'name': 'CHEMBL:CHEMBL456163',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)'],
    'inchikey': ['CWQKPKYIMQTGJK-UHFFFAOYSA-N'],
    'smiles': ['CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1'],
    'pubchem': [24864077],
    'chembl': ['CHEMBL456163'],
    'drugbank': ['DB08136']}},
  {'id': 'CHEMBL:CHEMBL463580',
   'name': 'CHEMBL:CHEMBL463580',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)'],
    'inchikey': ['ZMWYSLJBNJUCRK-UHFFFAOYSA-N'],
    'smiles': ['O=C(Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1)c1ccccc1'],
    'pubchem': [24864078],
    'chembl': ['CHEMBL463580'],
    'drugbank': ['DB08137']}},
  {'id': 'CHEMBL:CHEMBL518383',
   'name': 'CHEMBL:CHEMBL518383',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)'],
    'inchikey': ['BDRDBXXWQDFXEC-UHFFFAOYSA-N'],
    'smiles': ['O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F'],
    'pubchem': [24864079],
    'chembl': ['CHEMBL518383'],
    'drugbank': ['DB08138']}},
  {'id': 'CHEMBL:CHEMBL458926',
   'name': 'CHEMBL:CHEMBL458926',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3'],
    'inchikey': ['HFTLYNKTSANXFA-UHFFFAOYSA-N'],
    'smiles': ['CC(C)Nc1cc(Cl)nc2c(C#N)cnn12'],
    'pubchem': [24971312],
    'chembl': ['CHEMBL458926'],
    'drugbank': ['DB08139']}},
  {'id': 'CHEMBL:CHEMBL509730',
   'name': 'CHEMBL:CHEMBL509730',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-'],
    'inchikey': ['FOESVLPZMGVWBM-JOCQHMNTSA-N'],
    'smiles': ['CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc2c(C#N)cnn12'],
    'chembl': ['CHEMBL509730'],
    'drugbank': ['DB08140']}},
  {'id': 'CHEMBL:CHEMBL1187319',
   'name': 'CHEMBL:CHEMBL1187319',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1'],
    'inchikey': ['KOMNQBZWMCFDTQ-VIFPVBQESA-N'],
    'smiles': ['O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F'],
    'pubchem': [24864082],
    'chembl': ['CHEMBL1187319'],
    'drugbank': ['DB08141']}},
  {'id': 'CHEMBL:CHEMBL340813',
   'name': 'CHEMBL:CHEMBL340813',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)'],
    'inchikey': ['RFSDQDHHBKYQOD-UHFFFAOYSA-N'],
    'smiles': ['Oc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1'],
    'pubchem': [447649],
    'chembl': ['CHEMBL340813'],
    'drugbank': ['DB08233']}},
  {'id': 'CHEMBL:CHEMBL121941',
   'name': 'CHEMBL:CHEMBL121941',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)'],
    'inchikey': ['RUUOIINPNMNPIU-UHFFFAOYSA-N'],
    'smiles': ['NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1'],
    'pubchem': [447656],
    'chembl': ['CHEMBL121941'],
    'drugbank': ['DB08241']}},
  {'id': 'CHEMBL:CHEMBL1234593',
   'name': 'CHEMBL:CHEMBL1234593',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)'],
    'inchikey': ['JABXNQUXGJTKRO-UHFFFAOYSA-N'],
    'smiles': ['CC(C)c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1'],
    'pubchem': [9547890],
    'chembl': ['CHEMBL1234593'],
    'drugbank': ['DB08247']}},
  {'id': 'CHEMBL:CHEMBL123368',
   'name': 'CHEMBL:CHEMBL123368',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)'],
    'inchikey': ['BKDUVKJYBJDZQW-UHFFFAOYSA-N'],
    'smiles': ['NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1'],
    'pubchem': [447655],
    'chembl': ['CHEMBL123368'],
    'drugbank': ['DB08248']}},
  {'id': 'CHEMBL:CHEMBL482193',
   'name': 'CHEMBL:CHEMBL482193',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1'],
    'inchikey': ['SQUNOCMDMIQIQK-OAHLLOKOSA-N'],
    'smiles': ['CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1'],
    'pubchem': [25190761],
    'chembl': ['CHEMBL482193'],
    'drugbank': ['DB08285']}},
  {'id': 'CHEMBL:CHEMBL303958',
   'name': 'CHEMBL:CHEMBL303958',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)'],
    'inchikey': ['DGWXOLHKVGDQLN-UHFFFAOYSA-N'],
    'smiles': ['Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1'],
    'pubchem': [398148],
    'chembl': ['CHEMBL303958'],
    'drugbank': ['DB08312']}},
  {'id': 'CHEMBL:CHEMBL1098060',
   'name': 'CHEMBL:CHEMBL1098060',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)'],
    'inchikey': ['ZOBRPBVIEUWYJR-UHFFFAOYSA-N'],
    'smiles': ['Cn1nc(C(=O)O)c2c1-c1nc(Nc3ccccc3)ncc1CC2'],
    'pubchem': [44129603],
    'chembl': ['CHEMBL1098060'],
    'drugbank': ['DB08355']}},
  {'id': 'CHEMBL:CHEMBL1235529',
   'name': 'CHEMBL:CHEMBL1235529',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)'],
    'inchikey': ['AWSQADBSXFTFKL-UHFFFAOYSA-N'],
    'smiles': ['O=S1(=O)NCCCNc2nc(ncc2Br)Nc2cccc1c2'],
    'pubchem': [9952008],
    'chembl': ['CHEMBL1235529'],
    'drugbank': ['DB08441']}},
  {'id': 'CHEMBL:CHEMBL518800',
   'name': 'CHEMBL:CHEMBL518800',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1'],
    'inchikey': ['HOCBJBNQIQQQGT-LJQANCHMSA-N'],
    'smiles': ['CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1'],
    'pubchem': [10224714],
    'chembl': ['CHEMBL518800'],
    'drugbank': ['DB08463']}},
  {'id': 'CHEMBL:CHEMBL360520',
   'name': 'CHEMBL:CHEMBL360520',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24)'],
    'inchikey': ['HGAKLLFPOGATII-UHFFFAOYSA-N'],
    'smiles': ['NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1[nH]ncc12'],
    'chembl': ['CHEMBL360520'],
    'drugbank': ['DB08527']}},
  {'id': 'CHEMBL:CHEMBL403350',
   'name': 'CHEMBL:CHEMBL403350',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2'],
    'inchikey': ['CVYWYUAQFJMLEO-UHFFFAOYSA-N'],
    'smiles': ['Clc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1Cl'],
    'pubchem': [21066087],
    'chembl': ['CHEMBL403350'],
    'drugbank': ['DB08531']}},
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   'name': 'CHEMBL:CHEMBL249530',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2'],
    'inchikey': ['SMIZFGZXFDGISG-UHFFFAOYSA-N'],
    'smiles': ['Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12'],
    'pubchem': [10249180],
    'chembl': ['CHEMBL249530'],
    'drugbank': ['DB08535']}},
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   'type': 'ChemicalSubstance',
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    'inchikey': ['CCDIUVLNHCGSMH-UHFFFAOYSA-N'],
    'smiles': ['c1ccc(-c2cc(NCc3cccnc3)n3ncc(C4CC4)c3n2)cc1'],
    'pubchem': [10042950],
    'chembl': ['CHEMBL249736'],
    'drugbank': ['DB08539']}},
  {'id': 'CHEMBL:CHEMBL101801',
   'name': 'CHEMBL:CHEMBL101801',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)'],
    'inchikey': ['YBKLJTXDSBEVRV-UHFFFAOYSA-N'],
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    'pubchem': [5289411],
    'chembl': ['CHEMBL101801'],
    'drugbank': ['DB08572']}},
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   'name': 'CHEMBL:CHEMBL476189',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)'],
    'inchikey': ['HYVABZIGRDEKCD-UHFFFAOYSA-N'],
    'smiles': ['CC(C)=CCNc1ncnc2[nH]cnc12'],
    'pubchem': [92180],
    'chembl': ['CHEMBL476189'],
    'drugbank': ['DB08768'],
    'unii': ['V500BB256Z']}},
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   'name': 'DRUGBANK:DB03583',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'drugbank': ['DB03583']}},
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   'name': 'DRUGBANK:DB07751',
   'type': 'ChemicalSubstance',
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    'inchikey': ['ZVSBKYYVBCKDBO-HNNXBMFYSA-N'],
    'pubchem': [445950],
    'drugbank': ['DB07751']}},
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   'type': 'ChemicalSubstance',
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    'inchikey': ['BACSZMCLZIDTIO-IBGZPJMESA-N'],
    'smiles': ['Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C'],
    'pubchem': [16113377],
    'chembl': ['CHEMBL460102'],
    'drugbank': ['DB07936']}},
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    'inchikey': ['GEWPSTLKJDIUHW-UHFFFAOYSA-N'],
    'smiles': ['CNS(=O)(=O)Cc1ccc(N/N=C2\\C(=O)Nc3ccc4ncsc4c32)cc1'],
    'chembl': ['CHEMBL1234086'],
    'drugbank': ['DB08123']}},
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    'inchikey': ['CVYWYUAQFJMLEO-UHFFFAOYSA-N'],
    'smiles': ['Clc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1Cl'],
    'pubchem': [21066087],
    'chembl': ['CHEMBL403350'],
    'drugbank': ['DB08531']}},
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    'inchikey': ['AKFVRSQELXTCFW-JYRVWZFOSA-N'],
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    'pubchem': [23647659],
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    'drugbank': ['DB07540']}},
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    'inchikey': ['ZMWYSLJBNJUCRK-UHFFFAOYSA-N'],
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    'pubchem': [24864078],
    'chembl': ['CHEMBL463580'],
    'drugbank': ['DB08137']}},
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    'inchikey': ['FVFVVRPJERUECT-UHFFFAOYSA-N'],
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    'inchikey': ['WUGJIPFLBOATGL-UHFFFAOYSA-N'],
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    'drugbank': ['DB07024']}},
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    'inchikey': ['KRKQVGZXTNLQSV-UHFFFAOYSA-N'],
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    'drugbank': ['DB07622']}},
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    'inchikey': ['JTVILUUAQWQWBK-IYARVYRRSA-N'],
    'smiles': ['N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1'],
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    'drugbank': ['DB04288']}},
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    'inchikey': ['CCDIUVLNHCGSMH-UHFFFAOYSA-N'],
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    'drugbank': ['DB08141']}},
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    'drugbank': ['DB07687']}},
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    'inchikey': ['KLVYMYQTRZCMLE-CYBMUJFWSA-N'],
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    'drugbank': ['DB04186']}},
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    'inchikey': ['BEXUQVHWMLPYKY-UHFFFAOYSA-N'],
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    'drugbank': ['DB03663']}},
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    'pubchem': [24864079],
    'chembl': ['CHEMBL518383'],
    'drugbank': ['DB08138']}},
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    'inchikey': ['IKASAFLVQIJQOK-UVTDQMKNSA-N'],
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    'inchikey': ['HYVABZIGRDEKCD-UHFFFAOYSA-N'],
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    'unii': ['V500BB256Z']}},
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    'inchikey': ['AHPKUZJCNHGFQA-UHFFFAOYSA-N'],
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    'inchikey': ['PAPYICJQRHSQGK-UHFFFAOYSA-N'],
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   'type': 'ChemicalSubstance',
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    'inchikey': ['CWQKPKYIMQTGJK-UHFFFAOYSA-N'],
    'smiles': ['CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1'],
    'pubchem': [24864077],
    'chembl': ['CHEMBL456163'],
    'drugbank': ['DB08136']}},
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   'type': 'ChemicalSubstance',
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    'inchikey': ['AITZHKQVQNLKHI-UHFFFAOYSA-N'],
    'smiles': ['NCC1CCN(CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2C2CCCCC2)CC1'],
    'pubchem': [5288017],
    'chembl': ['CHEMBL356700'],
    'drugbank': ['DB07618']}},
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    'inchikey': ['RFSDQDHHBKYQOD-UHFFFAOYSA-N'],
    'smiles': ['Oc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1'],
    'pubchem': [447649],
    'chembl': ['CHEMBL340813'],
    'drugbank': ['DB08233']}},
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   'name': 'DRUGBANK:DB08241',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)'],
    'inchikey': ['RUUOIINPNMNPIU-UHFFFAOYSA-N'],
    'smiles': ['NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1'],
    'pubchem': [447656],
    'chembl': ['CHEMBL121941'],
    'drugbank': ['DB08241']}},
  {'id': 'NAME:RONICICLIB',
   'name': 'RONICICLIB',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'chembl': ['CHEMBL3544942'],
    'name': ['RONICICLIB']}},
  {'id': 'NAME:BMS-387032',
   'name': 'BMS-387032',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)'],
    'inchikey': ['OUSFTKFNBAZUKL-UHFFFAOYSA-N'],
    'smiles': ['CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1'],
    'pubchem': [3025986],
    'chembl': ['CHEMBL296468'],
    'drugbank': ['DB05969'],
    'name': ['BMS-387032'],
    'unii': ['9979I93686'],
    'umls': ['C4078976']}},
  {'id': 'NAME:PHA-793887',
   'name': 'PHA-793887',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)'],
    'inchikey': ['HUXYBQXJVXOMKX-UHFFFAOYSA-N'],
    'smiles': ['CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C'],
    'pubchem': [46191454],
    'chembl': ['CHEMBL1230607'],
    'drugbank': ['DB12686'],
    'name': ['PHA-793887'],
    'unii': ['MKS45S912B']}},
  {'id': 'NAME:SU-9516',
   'name': 'SU-9516',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-'],
    'inchikey': ['QNUKRWAIZMBVCU-WCIBSUBMSA-N'],
    'smiles': ['COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2'],
    'pubchem': [5289419],
    'chembl': ['CHEMBL258805'],
    'drugbank': ['DB03428'],
    'name': ['SU-9516']}},
  {'id': 'NAME:ZOTIRACICLIB',
   'name': 'ZOTIRACICLIB',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+'],
    'inchikey': ['VXBAJLGYBMTJCY-NSCUHMNNSA-N'],
    'smiles': ['CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1'],
    'pubchem': [16739650],
    'chembl': ['CHEMBL1944698'],
    'name': ['ZOTIRACICLIB'],
    'unii': ['40D08182TT']}},
  {'id': 'NAME:MILCICLIB',
   'name': 'MILCICLIB',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)'],
    'inchikey': ['RXZMYLDMFYNEIM-UHFFFAOYSA-N'],
    'smiles': ['CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2'],
    'pubchem': [16718576],
    'chembl': ['CHEMBL564829'],
    'name': ['MILCICLIB'],
    'unii': ['688000M8S8']}},
  {'id': 'NAME:DINACICLIB',
   'name': 'DINACICLIB',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1'],
    'inchikey': ['PIMQWRZWLQKKBJ-SFHVURJKSA-N'],
    'smiles': ['CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12'],
    'pubchem': [46926350],
    'chembl': ['CHEMBL2103840'],
    'drugbank': ['DB12021'],
    'name': ['DINACICLIB'],
    'unii': ['4V8ECV0NBQ'],
    'umls': ['C2698720'],
    'mesh': ['C553669']}},
  {'id': 'NAME:AT-7519',
   'name': 'AT-7519',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)'],
    'inchikey': ['OVPNQJVDAFNBDN-UHFFFAOYSA-N'],
    'smiles': ['O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl'],
    'pubchem': [11338033],
    'chembl': ['CHEMBL445813'],
    'drugbank': ['DB08142'],
    'name': ['AT-7519'],
    'unii': ['X1BF92PW9T']}},
  {'id': 'NAME:UCN-01',
   'name': 'UCN-01',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27+,28+/m1/s1'],
    'inchikey': ['PBCZSGKMGDDXIJ-KRUBCLEUSA-N'],
    'smiles': ['CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O'],
    'pubchem': [3078519],
    'chembl': ['CHEMBL574737'],
    'name': ['UCN-01']}},
  {'id': 'NAME:ALOISINE',
   'name': 'ALOISINE',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C17H19N3O/c1-3-4-5-14-15(12-6-8-13(21-2)9-7-12)20-17-16(14)18-10-11-19-17/h6-11H,3-5H2,1-2H3,(H,19,20)'],
    'inchikey': ['WVMANZPBOBRWCB-UHFFFAOYSA-N'],
    'smiles': ['CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12'],
    'pubchem': [3641059],
    'chembl': ['CHEMBL306498'],
    'name': ['ALOISINE']}},
  {'id': 'NAME:ALOISINE A',
   'name': 'ALOISINE A',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)'],
    'inchikey': ['PRIGRJPRGZCFAS-UHFFFAOYSA-N'],
    'smiles': ['CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12'],
    'pubchem': [448912],
    'chembl': ['CHEMBL75680'],
    'drugbank': ['DB07364'],
    'name': ['ALOISINE A']}},
  {'id': 'NAME:ALVOCIDIB',
   'name': 'ALVOCIDIB',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1'],
    'inchikey': ['BIIVYFLTOXDAOV-YVEFUNNKSA-N'],
    'smiles': ['CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1'],
    'pubchem': [5287969],
    'chembl': ['CHEMBL428690'],
    'drugbank': ['DB03496'],
    'name': ['ALVOCIDIB'],
    'unii': ['45AD6X575G'],
    'umls': ['C0174903'],
    'mesh': ['C077990']}},
  {'id': 'NAME:AZD-5438',
   'name': 'AZD-5438',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)'],
    'inchikey': ['WJRRGYBTGDJBFX-UHFFFAOYSA-N'],
    'smiles': ['Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C'],
    'pubchem': [16747683],
    'chembl': ['CHEMBL488436'],
    'name': ['AZD-5438'],
    'unii': ['276Z913G29']}},
  {'id': 'NAME:BOHEMINE',
   'name': 'BOHEMINE',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23)'],
    'inchikey': ['OPQGFIAVPSXOBO-UHFFFAOYSA-N'],
    'smiles': ['CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21'],
    'pubchem': [2422],
    'chembl': ['CHEMBL83980'],
    'name': ['BOHEMINE'],
    'umls': ['C0764995']}},
  {'id': 'NAME:BX-795',
   'name': 'BX-795',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)'],
    'inchikey': ['VAVXGGRQQJZYBL-UHFFFAOYSA-N'],
    'smiles': ['O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1'],
    'pubchem': [10077147],
    'chembl': ['CHEMBL577784'],
    'name': ['BX-795']}},
  {'id': 'NAME:PENTOBARBITAL',
   'name': 'PENTOBARBITAL',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)'],
    'inchikey': ['WEXRUCMBJFQVBZ-UHFFFAOYSA-N'],
    'smiles': ['CCCC(C)C1(CC)C(=O)NC(=O)NC1=O'],
    'pubchem': [4737],
    'chebi': ['CHEBI:7983'],
    'chembl': ['CHEMBL448'],
    'drugbank': ['DB00312'],
    'name': ['PENTOBARBITAL'],
    'umls': ['C0030883'],
    'mesh': ['D010424']}},
  {'id': 'NAME:SCH-900776',
   'name': 'SCH-900776',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1'],
    'inchikey': ['GMIZZEXBPRLVIV-SECBINFHSA-N'],
    'smiles': ['Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1'],
    'pubchem': [46239015],
    'chembl': ['CHEMBL2386889'],
    'drugbank': ['DB11899'],
    'name': ['SCH-900776'],
    'unii': ['K2ZSF0992C']}},
  {'id': 'NAME:PURVALANOLA',
   'name': 'PURVALANOLA',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1'],
    'inchikey': ['PMXCMJLOPOFPBT-HNNXBMFYSA-N'],
    'smiles': ['CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1'],
    'pubchem': [456214],
    'chembl': ['CHEMBL23327'],
    'drugbank': ['DB04751'],
    'name': ['PURVALANOLA']}},
  {'id': 'NAME:PURVALANOL B',
   'name': 'PURVALANOL B',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1'],
    'inchikey': ['ZKDXRFMOHZVXSG-HNNXBMFYSA-N'],
    'smiles': ['CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1'],
    'pubchem': [448991],
    'chembl': ['CHEMBL23254'],
    'drugbank': ['DB02733'],
    'name': ['PURVALANOL B']}},
  {'id': 'NAME:RGB-286638',
   'name': 'RGB-286638',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)'],
    'inchikey': ['XLSYZSRXVVCHLS-UHFFFAOYSA-N'],
    'smiles': ['COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1'],
    'pubchem': [11285002],
    'chembl': ['CHEMBL3545083'],
    'name': ['RGB-286638'],
    'unii': ['1GAJ98SC2X'],
    'umls': ['C2744793']}},
  {'id': 'NAME:SELICICLIB',
   'name': 'SELICICLIB',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1'],
    'inchikey': ['BTIHMVBBUGXLCJ-OAHLLOKOSA-N'],
    'smiles': ['CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1'],
    'pubchem': [160355],
    'chembl': ['CHEMBL14762'],
    'drugbank': ['DB06195'],
    'name': ['SELICICLIB'],
    'unii': ['0ES1C2KQ94']}},
  {'id': 'NAME:STAUROSPORINE',
   'name': 'STAUROSPORINE',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1'],
    'inchikey': ['HKSZLNNOFSGOKW-FYTWVXJKSA-N'],
    'smiles': ['CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4'],
    'pubchem': [44259],
    'chembl': ['CHEMBL388978'],
    'drugbank': ['DB02010'],
    'name': ['STAUROSPORINE'],
    'unii': ['H88EPA0A3N'],
    'umls': ['C0075193'],
    'mesh': ['D019311']}},
  {'id': 'NAME:OLOMOUCINE',
   'name': 'OLOMOUCINE',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)'],
    'inchikey': ['GTVPOLSIJWJJNY-UHFFFAOYSA-N'],
    'smiles': ['Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21'],
    'pubchem': [4592],
    'chembl': ['CHEMBL280074'],
    'drugbank': ['DB02116'],
    'name': ['OLOMOUCINE'],
    'unii': ['6A839B2HYS'],
    'umls': ['C0289993']}},
  {'id': 'NAME:HYMENIALDISINE',
   'name': 'HYMENIALDISINE',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/b7-4-'],
    'inchikey': ['ATBAETXFFCOZOY-DAXSKMNVSA-N'],
    'smiles': ['NC1=NC(=O)/C(=C2\\CCNC(=O)c3[nH]c(Br)cc32)N1'],
    'pubchem': [135413546],
    'chembl': ['CHEMBL361708'],
    'name': ['HYMENIALDISINE'],
    'umls': ['C0541197']}},
  {'id': 'NAME:TERFENADINE',
   'name': 'TERFENADINE',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3'],
    'inchikey': ['GUGOEEXESWIERI-UHFFFAOYSA-N'],
    'smiles': ['CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1'],
    'pubchem': [5405],
    'chebi': ['CHEBI:9453'],
    'chembl': ['CHEMBL17157'],
    'drugbank': ['DB00342'],
    'name': ['TERFENADINE'],
    'umls': ['C0085173'],
    'mesh': ['D016593']}},
  {'id': 'NAME:OLOMOUCINE II',
   'name': 'OLOMOUCINE II',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1'],
    'inchikey': ['NDUVSANREQEDRE-CQSZACIVSA-N'],
    'smiles': ['CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1'],
    'pubchem': [5494414],
    'chembl': ['CHEMBL1094304'],
    'drugbank': ['DB04662'],
    'name': ['OLOMOUCINE II'],
    'umls': ['C0289993']}},
  {'id': 'NAME:BOSUTINIB',
   'name': 'BOSUTINIB',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)'],
    'inchikey': ['UBPYILGKFZZVDX-UHFFFAOYSA-N'],
    'rxcui': ['1307619'],
    'smiles': ['COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl'],
    'pubchem': [5328940],
    'chebi': ['CHEBI:39112'],
    'chembl': ['CHEMBL288441'],
    'drugbank': ['DB06616'],
    'name': ['BOSUTINIB'],
    'unii': ['5018V4AEZ0'],
    'umls': ['C1174836'],
    'mesh': ['C471992']}},
  {'id': 'NAME:ADENOSINE DIPHOSPHATE',
   'name': 'ADENOSINE DIPHOSPHATE',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1'],
    'inchikey': ['XTWYTFMLZFPYCI-KQYNXXCUSA-N'],
    'smiles': ['Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O'],
    'pubchem': [6022],
    'chembl': ['CHEMBL14830'],
    'name': ['ADENOSINE DIPHOSPHATE'],
    'unii': ['61D2G4IYVH'],
    'umls': ['C0001459'],
    'mesh': ['D000244']}},
  {'id': 'NAME:GSK-237701A',
   'name': 'GSK-237701A',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1'],
    'inchikey': ['UHCHLTQBLNUYRT-GFCCVEGCSA-N'],
    'smiles': ['COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC'],
    'pubchem': [11957417],
    'chembl': ['CHEMBL222419'],
    'drugbank': ['DB07471'],
    'name': ['GSK-237701A']}},
  {'id': 'NAME:RG-547',
   'name': 'RG-547',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)'],
    'inchikey': ['JRNJNYBQQYBCLE-UHFFFAOYSA-N'],
    'smiles': ['COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N'],
    'pubchem': [6918852],
    'chembl': ['CHEMBL384304'],
    'drugbank': ['DB08094'],
    'name': ['RG-547'],
    'unii': ['T61871RKRI']}},
  {'id': 'NAME:MERIOLIN 3',
   'name': 'MERIOLIN 3',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)'],
    'inchikey': ['GGEWEQJWGGJUHO-UHFFFAOYSA-N'],
    'smiles': ['COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12'],
    'pubchem': [23727981],
    'chembl': ['CHEMBL270686'],
    'drugbank': ['DB08178'],
    'name': ['MERIOLIN 3']}},
  {'id': 'NAME:MERIOLIN 5',
   'name': 'MERIOLIN 5',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)'],
    'inchikey': ['ZHMRPXZRUZLCNL-UHFFFAOYSA-N'],
    'smiles': ['CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12'],
    'pubchem': [23727982],
    'chembl': ['CHEMBL270687'],
    'drugbank': ['DB08182'],
    'name': ['MERIOLIN 5']}},
  {'id': 'NAME:VARIOLIN B',
   'name': 'VARIOLIN B',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)'],
    'inchikey': ['RTHKPHCVZVYDFN-UHFFFAOYSA-N'],
    'smiles': ['Nc1nccc(-c2c3c(O)ccnc3n3c(N)nccc23)n1'],
    'pubchem': [9817550],
    'chembl': ['CHEMBL380500'],
    'drugbank': ['DB08694'],
    'name': ['VARIOLIN B']}},
  {'id': 'NAME:ACETAMINOPHEN',
   'name': 'ACETAMINOPHEN',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)'],
    'inchikey': ['RZVAJINKPMORJF-UHFFFAOYSA-N'],
    'rxcui': ['161'],
    'smiles': ['CC(=O)Nc1ccc(O)cc1'],
    'pubchem': [1983],
    'chebi': ['CHEBI:46195'],
    'chembl': ['CHEMBL112'],
    'drugbank': ['DB00316'],
    'name': ['ACETAMINOPHEN'],
    'unii': ['362O9ITL9D'],
    'umls': ['C0000964'],
    'mesh': ['D000082']}},
  {'id': 'NAME:O-Chloroacetylcarbamoylfumagillol',
   'name': 'O-Chloroacetylcarbamoylfumagillol',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1'],
    'inchikey': ['MSHZHSPISPJWHW-PVDLLORBSA-N'],
    'smiles': ['CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(=O)CCl)CO2'],
    'pubchem': [369976],
    'chembl': ['CHEMBL424278'],
    'drugbank': ['DB08633'],
    'name': ['O-Chloroacetylcarbamoylfumagillol'],
    'unii': ['X47GR46481']}},
  {'id': 'NAME:LAPACHONE',
   'name': 'LAPACHONE',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3'],
    'inchikey': ['QZPQTZZNNJUOLS-UHFFFAOYSA-N'],
    'smiles': ['CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O'],
    'pubchem': [3885],
    'chembl': ['CHEMBL15192'],
    'drugbank': ['DB11948'],
    'name': ['LAPACHONE'],
    'unii': ['6N4FA2QQ6A']}},
  {'id': 'NAME:BRYOSTATIN',
   'name': 'BRYOSTATIN',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1'],
    'inchikey': ['MJQUEDHRCUIRLF-TVIXENOKSA-N'],
    'smiles': ['CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3'],
    'pubchem': [5280757],
    'chembl': ['CHEMBL449158'],
    'name': ['BRYOSTATIN'],
    'unii': ['37O2X55Y9E'],
    'umls': ['C0054173'],
    'mesh': ['C046785']}},
  {'id': 'NAME:HYDROGEN PEROXIDE',
   'name': 'HYDROGEN PEROXIDE',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/H2O2/c1-2/h1-2H'],
    'inchikey': ['MHAJPDPJQMAIIY-UHFFFAOYSA-N'],
    'rxcui': ['5499'],
    'smiles': ['OO'],
    'pubchem': [784],
    'chebi': ['CHEBI:16240'],
    'chembl': ['CHEMBL71595'],
    'drugbank': ['DB11091'],
    'name': ['HYDROGEN PEROXIDE'],
    'unii': ['BBX060AN9V'],
    'umls': ['C0020281'],
    'mesh': ['D006861']}},
  {'id': 'NAME:INDOLE-3-CARBINOL',
   'name': 'INDOLE-3-CARBINOL',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2'],
    'inchikey': ['IVYPNXXAYMYVSP-UHFFFAOYSA-N'],
    'smiles': ['OCc1c[nH]c2ccccc12'],
    'pubchem': [3712],
    'chembl': ['CHEMBL155625'],
    'drugbank': ['DB12881'],
    'name': ['INDOLE-3-CARBINOL'],
    'unii': ['C11E72455F'],
    'umls': ['C0063491'],
    'mesh': ['C016517']}},
  {'id': 'NAME:LOVASTATIN',
   'name': 'LOVASTATIN',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1'],
    'inchikey': ['PCZOHLXUXFIOCF-BXMDZJJMSA-N'],
    'rxcui': ['6472'],
    'smiles': ['CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21'],
    'pubchem': [53232],
    'chebi': ['CHEBI:40303'],
    'chembl': ['CHEMBL503'],
    'drugbank': ['DB00227'],
    'name': ['LOVASTATIN'],
    'unii': ['9LHU78OQFD'],
    'umls': ['C0024027'],
    'mesh': ['D008148']}},
  {'id': 'NAME:PACLITAXEL',
   'name': 'PACLITAXEL',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1'],
    'inchikey': ['RCINICONZNJXQF-MZXODVADSA-N'],
    'rxcui': ['56946'],
    'smiles': ['CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C'],
    'pubchem': [36314],
    'chebi': ['CHEBI:45863'],
    'chembl': ['CHEMBL428647'],
    'drugbank': ['DB01229'],
    'name': ['PACLITAXEL'],
    'unii': ['P88XT4IS4D'],
    'umls': ['C0099800'],
    'mesh': ['D017239', 'D000068196']}},
  {'id': 'NAME:RESVERATROL',
   'name': 'RESVERATROL',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+'],
    'inchikey': ['LUKBXSAWLPMMSZ-OWOJBTEDSA-N'],
    'rxcui': ['1000492'],
    'smiles': ['Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1'],
    'pubchem': [445154],
    'chembl': ['CHEMBL165'],
    'drugbank': ['DB02709'],
    'name': ['RESVERATROL'],
    'unii': ['Q369O8926L'],
    'umls': ['C0073096'],
    'mesh': ['C059514']}},
  {'id': 'NAME:RALTITREXED',
   'name': 'RALTITREXED',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1'],
    'inchikey': ['IVTVGDXNLFLDRM-HNNXBMFYSA-N'],
    'rxcui': ['196239'],
    'smiles': ['Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1'],
    'pubchem': [135400182],
    'chebi': ['CHEBI:5847'],
    'chembl': ['CHEMBL225071'],
    'drugbank': ['DB00293'],
    'name': ['RALTITREXED'],
    'unii': ['FCB9EGG971'],
    'umls': ['C0123106'],
    'mesh': ['C068874']}},
  {'id': 'NAME:DEXAMETHASONE',
   'name': 'DEXAMETHASONE',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1'],
    'inchikey': ['UREBDLICKHMUKA-CXSFZGCWSA-N'],
    'rxcui': ['3264'],
    'smiles': ['C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO'],
    'pubchem': [5743],
    'chebi': ['CHEBI:41879'],
    'chembl': ['CHEMBL384467'],
    'drugbank': ['DB01234'],
    'name': ['DEXAMETHASONE'],
    'unii': ['7S5I7G3JQL'],
    'umls': ['C0011777'],
    'mesh': ['D003907']}},
  {'id': 'NAME:STANOLONE',
   'name': 'STANOLONE',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1'],
    'inchikey': ['NVKAWKQGWWIWPM-ABEVXSGRSA-N'],
    'smiles': ['C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O'],
    'pubchem': [10635],
    'chebi': ['CHEBI:16330'],
    'chembl': ['CHEMBL27769'],
    'drugbank': ['DB02901'],
    'name': ['STANOLONE'],
    'unii': ['08J2K08A3Y'],
    'umls': ['C0000151'],
    'mesh': ['D013196']}},
  {'id': 'NAME:DAUNORUBICIN',
   'name': 'DAUNORUBICIN',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1'],
    'inchikey': ['STQGQHZAVUOBTE-VGBVRHCVSA-N'],
    'rxcui': ['3109'],
    'smiles': ['COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1'],
    'pubchem': [30323],
    'chebi': ['CHEBI:41977'],
    'chembl': ['CHEMBL178'],
    'drugbank': ['DB00694'],
    'name': ['DAUNORUBICIN'],
    'unii': ['ZS7284E0ZP'],
    'umls': ['C0011015'],
    'mesh': ['D003630']}},
  {'id': 'NAME:APREMILAST',
   'name': 'APREMILAST',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1'],
    'inchikey': ['IMOZEMNVLZVGJZ-QGZVFWFLSA-N'],
    'rxcui': ['1492727'],
    'smiles': ['CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC'],
    'pubchem': [11561674],
    'chebi': ['CHEBI:78540'],
    'chembl': ['CHEMBL514800'],
    'drugbank': ['DB05676'],
    'name': ['APREMILAST'],
    'unii': ['UP7QBP99PN'],
    'umls': ['C1678805'],
    'mesh': ['C505730']}},
  {'id': 'NAME:ENMD-981693',
   'name': 'ENMD-981693',
   'type': 'ChemicalSubstance',
   'equivalent_identifiers': {'inchi': ['InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)'],
    'inchikey': ['OVSKGTONMLKNPZ-UHFFFAOYSA-N'],
    'smiles': ['Cn1cc(C2=C(c3cn(C)c4cc([N+](=O)[O-])ccc34)C(=O)NC2=O)c2ccccc21'],
    'pubchem': [5327686],
    'chembl': ['CHEMBL52885'],
    'drugbank': ['DB05608'],
    'name': ['ENMD-981693'],
    'unii': ['DNZ11VPY7Q']}},
  {'id': 'NAME:AG-24322',
   'name': 'AG-24322',
   'type': 'ChemicalSubstance',
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In [7]:
reasoner_output['results']


Out[7]:
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