Consensus flow list

Acetylcysteine

fo-421b84f8b17ac457

Identity

Type
Neutral molecule
CAS
616-91-1
EC
210-498-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Acetylcysteine

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

64

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string PWKSKIMOESPYIA-BYPYZUCNSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)N[C@@H](CS)C(=O)O
IUPAC name chemrof:IUPAC_name Acetylcysteine
Molecular formula chemrof:molecular_formula C5H9NO3S
Molecular mass chemrof:molecular_mass 163.198
Monoisotopic mass chemrof:monoisotopic_mass 163.03031, 163.030314
SMILES string chemrof:smiles_string CC(=O)NC(CS)C(=O)O

Known URLs

45

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=616-91-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28939 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.545 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5020021 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB06151 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB06151 enrich_references.pubchem_identifier_url
drugcentral drugcentral:66 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/66 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL600 enrich_references.pubchem_identifier_url
gmelin gmelin:142554 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WYQ7N0BPYC enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0001890 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.309J enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06809 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00221 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06809 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00221 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-4672 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37912 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-9175 enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C200 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C26668 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:SC2 enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA448033 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL600 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12035 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=000468 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=072180 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/10651166 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11544433 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12057717 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15025780 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15647642 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17174578 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19580823 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/2026726 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20819793 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24119926 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25553484 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9624310 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9711192 enrich_references.chebi_xrefs
reaxys reaxys:1724426 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/197 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q375613 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Acetylcysteine enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
ed7771af-e1ab-49d0-95f3-f93788f3d3fb Environmental → Air → Aircraft cruise height EF 3.1 kg 0
e061ec3a-cce6-43b8-a0b7-14b572797700 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
bc47d23d-08f4-4d69-bf4f-fcaebe6eaebf Environmental → Air → Indoor EF 3.1 kg 0
e3d67464-db95-4acf-b3b1-6ae425924f84 Environmental → Air → Long-term EF 3.1 kg 0
6f2aceff-a7e4-4e78-9f65-1ec333a4d4bc Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
22e96613-03cf-4def-9329-bc0ccf255916 Environmental → Air → Unknown EF 3.1 kg 0
494267c7-5282-46ef-bfe5-2a730471bb8c Environmental → Ground → Agricultural EF 3.1 kg 0
81bb3f8d-1dc3-487c-bb12-ebfb46d10263 Environmental → Ground → Non-agricultural EF 3.1 kg 0
abdf9491-48df-4637-a25b-f44a5f3f1d1f Environmental → Ground → Unknown EF 3.1 kg 0
e4f6e818-52c4-49d9-91ad-21fd6e09a50e Environmental → Water → Long-term EF 3.1 kg 0
febd47e6-1fc2-4216-a1b7-5d674168bd7e Environmental → Water → Ocean EF 3.1 kg 0
dcdc06cc-c90b-4d69-8d5e-dd101b74e8d4 Environmental → Water → Surface water EF 3.1 kg 0
2219e843-cd71-4c70-b658-96c5de5148be Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-421b84f8b17ac457",
  "prefLabel": [
    {
      "@value": "Acetylcysteine",
      "@language": "en",
      "@lang": "en",
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    }
  ],
  "altLabel": [
    {
      "@value": "(2R)-2-Acetamido-3-sulfanylpropanoic acid",
      "@language": "en",
      "@lang": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(2R)-2-acetylamino-3-sulfanylpropanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_28939"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(2R)-2Acetamido-3-sulfanylpropanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "(R)-2-acetylamino-3-mercaptopropanoic acid",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(R)-mercapturic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(R)-N-Acetylcysteine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ac-Cys-OH",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
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      }
    },
    {
      "@value": "ACC",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetadote",
      "@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=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "acetilcisteina",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_28939"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acetilcysteina",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "acetylcysteinum",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28939"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Airbron",
      "@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=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Asist",
      "@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=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Broncholysin",
      "@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=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Broncholysin (mucolytic)",
      "@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=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Brunac",
      "@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=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cysteine, N-acetyl-, L-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cysteplus",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Exomuc",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fabrol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fluatox",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fluibiotic",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fluimicil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fluimicil Infantil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fluimucetin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fluimucil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fluimucil Antidot",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Flumil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fluprowit",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hypotears",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:616-91-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-91-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L-acetylcysteine",
      "@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_28939"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "L-alpha-acetamido-beta-mercaptopropionic acid",
      "@language": "en",
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          "http://purl.obolibrary.org/obo/CHEBI_28939"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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