Brightway Flows 1.0
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Etodolac

fo-9b9cbc732c42715e

Identity

Type
Neutral molecule
CAS
41340-25-4
EC
629-689-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Etodolac

Alternative labels

30

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NNYBQONXHNTVIJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
IUPAC name chemrof:IUPAC_name (+-)-1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid
Molecular formula chemrof:molecular_formula C17H21NO3
Molecular mass chemrof:molecular_mass 287.359
Monoisotopic mass chemrof:monoisotopic_mass 287.15214, 287.152144
SMILES string chemrof:smiles_string CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3

Known URLs

34

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=41340-25-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4909 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.157.848 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9020615 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00749 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00749 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1103 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1103 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=282126 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=757821 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL622 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2M36281008 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0014887 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J16.541G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D00315 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06991 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00315 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-1781 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=145483 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C47526 enrich_references.pubchem_identifier_url
patent patent:DE2301525 enrich_references.chebi_xrefs
patent patent:US3939178 enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA449550 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/4AW6LZUN51DL enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL622 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3308 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=128510 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/15369391 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/2527995 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28166217 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/2970548 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/24605 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q2465218 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Etodolac enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
42f307b6-3850-4b62-91ae-072fb04c2dd2 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
25e123b9-82ce-4f40-bd24-95bff1c22572 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
d8ed3d38-792e-4a4b-b659-81ac790e0af2 Environmental → Air → Indoor EF 3.1 kg 0
22287f3c-671a-4ced-ae8b-70d9751a0455 Environmental → Air → Long-term EF 3.1 kg 0
776b64db-739a-4760-a469-913d38006c8e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
d2d2da7f-4d32-4c61-85b2-558e5610057a Environmental → Air → Unknown EF 3.1 kg 0
c41fba1b-c230-47ab-a068-7eb75c9b92d4 Environmental → Ground → Agricultural EF 3.1 kg 0
8f04bb38-1412-4f9a-b675-030b942e17fd Environmental → Ground → Non-agricultural EF 3.1 kg 0
e76c96fc-b9a4-45ea-929e-fa05068bf6ec Environmental → Ground → Unknown EF 3.1 kg 0
87786ea0-bb37-442d-8367-9179fbbc84b7 Environmental → Water → Long-term EF 3.1 kg 0
7d832f37-176b-4780-871f-3e5df1c74aac Environmental → Water → Ocean EF 3.1 kg 0
0b13a379-46ce-4c1d-ac46-06cb8ccf0108 Environmental → Water → Surface water EF 3.1 kg 0
6e582b45-703a-4e0d-9010-6b224dc8f32e Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-9b9cbc732c42715e",
  "prefLabel": [
    {
      "@value": "Etodolac",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(+-)-1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(RS)-Etodolic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(±)-Etodolac",
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      }
    },
    {
      "@value": "1,3,4,9-tetrahydro-1,8-diethylpyrano(3,4-b)indole-1-acetic acid",
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    },
    {
      "@value": "1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid",
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    },
    {
      "@value": "1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-acetic acid",
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    },
    {
      "@value": "1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-ylacetic acid",
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      }
    },
    {
      "@value": "1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-(1,8-Diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-{1,8-diethyl-1h,3h,4h,9h-pyrano[3,4-b]indol-1-yl}acetic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "Eccoxolac",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Edolan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Etodine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "etodolaco",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4909"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "etodolacum",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4909"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "ETODOLIC ACID",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4909"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Etogesic",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Etopan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Flancox",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lodin XL",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lodine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D017308",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Napilac",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pyrano[3,4-b]indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ramodar",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tedolan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41340-25-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ultradol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Zedolac",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C17H21NO3"
      ],
      "attested_by": {
        "C17H21NO3": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "41340-25-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=41340-25-4"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "629-689-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=629-689-1"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl moiety. A preferential inhibitor of cyclo-oxygenase 2 and non-steroidal anti-inflammatory, it is used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_4909"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

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