Consensus flow list

Identity

Type
NeutralMolecule
CAS
1031756-98-5
EC
694-976-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-bromo-n-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1h-pyrazole-5-carboxamide

What it is used for

3

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
agrochemical CHEBI:33286 An agrochemical is a substance that is used in agriculture or horticulture. ChEBI
insecticide CHEBI:24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RAMUASXTSSXCMB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32)
IUPAC name chemrof:IUPAC_name (RS)-3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide
Molecular formula chemrof:molecular_formula C21H17Br2Cl2N5O2
Molecular mass chemrof:molecular_mass 602.11, 602.114
Monoisotopic mass chemrof:monoisotopic_mass 598.912604, 598.91261
SMILES string chemrof:smiles_string CC(NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C1CC1

Known URLs

16

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
agr agr:IND605257022 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=1031756-98-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:149441 enrich_references.chebi_id_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:149445 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.223.287 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10893627 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/975A63OX2R enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.918.671E enrich_references.pubchem_identifier_url
pesticides pesticides:cyclaniliprole enrich_references.chebi_xrefs
ppdb ppdb:2632 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/24822142 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/27246647 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31490679 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32231926 enrich_references.chebi_xrefs
reaxys reaxys:11829693 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27271966 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
bdc1879e-e727-444f-8bf2-7b5fbbeb737b Environmental → Air → Aircraft cruise height EF 3.1 kg 4
5db7d2a0-c897-4d92-8a72-68c7b1735056 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
490212f6-9ee0-4c32-8eac-4bc078ba41e6 Environmental → Air → Indoor EF 3.1 kg 4
b7887522-32a0-446f-b536-a6fe2c241d11 Environmental → Air → Long-term EF 3.1 kg 0
2c2f1556-a351-4a25-9dae-fcfb8db0623b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
cd3c1dae-e512-4c5f-8e79-3f89f61ec02b Environmental → Air → Unknown EF 3.1 kg 4
81fc2eed-6c66-4c1f-bc5d-376d120f9da4 Environmental → Ground → Agricultural EF 3.1 kg 4
a683072b-8bba-4bf2-9cfe-a9b107e15dfb Environmental → Ground → Non-agricultural EF 3.1 kg 4
2b3bd309-43e8-4d79-a0c1-187bac699b0a Environmental → Ground → Unknown EF 3.1 kg 4
3116e5ac-46a2-4561-8825-a944232654a8 Environmental → Water → Long-term EF 3.1 kg 0
0fef5b47-f432-432c-8e69-6df2e85f1e07 Environmental → Water → Ocean EF 3.1 kg 4
a0d9f51e-3491-4b9b-a56e-0561b9178c16 Environmental → Water → Surface water EF 3.1 kg 4
0936b545-0271-4187-9eb1-c397ca2a343b Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-d93cbad9b536b6b8",
  "prefLabel": [
    {
      "@value": "3-bromo-n-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1h-pyrazole-5-carboxamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(RS)-3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(RS)-cyclaniliprole",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2',3-dibromo-4'-chloro-1-(3-chloro-2-pyridyl)-6'-{[(1RS)-1-cyclopropylethyl]carbamoyl}-1H-pyrazole-5-carboxanilide",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2',3-dibromo-4'-chloro-1-(3-chloro-2-pyridyl)-6'-{[(1RS)-1-cyclopropylethyl]carbamoyl}pyrazole-5-carboxanilide",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "cyclaniliprole 50SL insecticide",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Cyclapryn",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Harvanta 50SL",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "IKI-3106 50SL",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "rac-3-bromo-N-(2-bromo-4-chloro-6-(((1-cyclopropylethyl)amino)carbonyl)phenyl)-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "rac-3-bromo-N-[2-bromo-4-chloro-6-[[(1-cyclopropylethyl)amino]carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "rac-3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "rac-cyclaniliprole",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "racemic cyclaniliprole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Verdepryn 100SL",
      "@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_149441"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C21H17Br2Cl2N5O2"
      ],
      "attested_by": {
        "C21H17Br2Cl2N5O2": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:24822142"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C1CC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        602.11,
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      ],
      "attested_by": {
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        ],
        "602.114": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C1CC1)NC(=O)C2=C(C(=CC(=C2)Cl)Br)NC(=O)C3=CC(=NN3C4=C(C=CC=N4)Cl)Br"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C1CC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        598.912604,
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      ],
      "attested_by": {
        "598.91261": [
          "enrich_references.chebi_semantic"
        ],
        "598.912604": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C1CC1)NC(=O)C2=C(C(=CC(=C2)Cl)Br)NC(=O)C3=CC(=NN3C4=C(C=CC=N4)Cl)Br"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C1CC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
        "0": [
          "enrich_references.chebi_semantic"
        ]
      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "RAMUASXTSSXCMB-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "RAMUASXTSSXCMB-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C1CC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C1CC1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(RS)-3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C1CC1"
          ]
        }
      ],
      "attested_by": {
        "CC(NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C1CC1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(RS)-3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C1CC1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
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