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5-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

UUID 24654882-3bd2-4fbb-b866-bea802e5016a
Deprecated yes
Replaced By 64e3e611-8d61-4f43-a410-653f246d773c
Flow Object IDfo-d54790229f0b22e3
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 19438-60-9
EC Numbers 243-072-0
prefLabel ⓘ
Language Value Provenance
en 5-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
altLabel ⓘ
Language Value Provenance
en 1,2-Cyclohexanedicarboxylic anhydride, 4-methyl-
en 1,3-Isobenzofurandione, hexahydro-5-methyl-
en 1-Methylcyclohexane-4,5-Dicarboxylic anhydride
en 4-Methyl-1,2-cyclohexanedicarboxylic anhydride
en 4-Methylhexahydrophthalic acid anhydride
en 4-Methylhexahydrophthalic anhydride
en EDK-X 52
en HN 7000
en Hexahydro-4-methylphthalic anhydride
en Hexahydro-5-methyl-1,3-isobenzofurandione
en Lindride 52
en Lindride 52D
en NSC 128883
en Quinhard HH 400
en Rikacid MH
en Rikacid MH-T
en WH 700
References
Shared Properties
Predicate Value
InChIKey FKBMTBAXDISZGN-BOJSHJERSA-N, FKBMTBAXDISZGN-JEAXJGTLSA-N, FKBMTBAXDISZGN-UHFFFAOYSA-N, PQSSMCCJVRWTRS-UHFFFAOYSA-N, VYKXQOYUCMREIS-UHFFFAOYSA-N
InChI InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h3,5,7H,2,4H2,1H3, InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3, InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3/t5-,6+,7?/m1/s1, InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3/t5?,6-,7+/m0/s1, InChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3
IUPAC name (3aR,7aS)-5-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione, (3aR,7aS)-5-methyl-3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-dione, (3aR,7aS)-5-methyl-3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-quinone, (5R,7aS)-5-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione, (5R,7aS)-5-methyl-3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-dione, (5R,7aS)-5-methyl-3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-quinone, 5-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione, 5-methyl-3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-dione, 5-methyl-3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-quinone, 5-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione, 5-methyl-3a,4,5,6-tetrahydroisobenzofuran-1,3-dione, 5-methyl-3a,4,5,6-tetrahydroisobenzofuran-1,3-quinone, 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione, 7a-methyl-4,5,6,7-tetrahydro-3aH-isobenzofuran-1,3-dione, 7a-methyl-4,5,6,7-tetrahydro-3aH-isobenzofuran-1,3-quinone
Molecular formula C9H10O3, C9H12O3
SMILES CC12CCCCC1C(=O)OC2=O, CC1CC=C2C(C1)C(=O)OC2=O, CC1CCC2C(C1)C(=O)OC2=O, CC1CC[C@H]2[C@@H](C1)C(=O)OC2=O, C[C@@H]1CC[C@H]2C(C1)C(=O)OC2=O

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 24654882-3bd2-4fbb-b866-bea802e5016a reaction mass of (3ar,5r,7as)-5-methylhexahydro-2-benzofuran-1,3-dione and (3ar,5s,7as)-5-methylhexahydro-2-benzofuran-1,3-dione and (3as,5r,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione and (3as,5s,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 2 — consensus_match group_key=reactionmassof(3ar,5r,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3ar,5s,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5r,7ar)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5s,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione||dimension=Environmental > media=Ground > geography=Unknown; cas=19438-60-9; added Common Chemistry CAS names as altLabel: 1,2-Cyclohexanedicarboxylic anhydride, 4-methyl-, 1,3-Isobenzofurandione, hexahydro-5-methyl-, 1-Methylcyclohexane-4,5-Dicarboxylic anhydride, 4-Methyl-1,2-cyclohexanedicarboxylic anhydride, 4-Methylhexahydrophthalic acid anhydride, 4-Methylhexahydrophthalic anhydride, EDK-X 52, HN 7000, Hexahydro-4-methylphthalic anhydride, Hexahydro-5-methyl-1,3-isobenzofurandione, Lindride 52, Lindride 52D, NSC 128883, Quinhard HH 400, Rikacid MH, Rikacid MH-T, WH 700; object_uuid=fo-d54790229f0b22e3
cas_match_labels 1 — consensus_match group_key=reactionmassof(3ar,5r,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3ar,5s,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5r,7ar)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5s,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'19438-60-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d54790229f0b22e3: {'19438-60-9': 'exactMatch'}
prefLabel 1 — consensus_match group_key=reactionmassof(3ar,5r,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3ar,5s,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5r,7ar)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5s,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione||dimension=Environmental > media=Ground > geography=Unknown; cas=19438-60-9; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.3044; pubchem_entropy=4.3860; current_score=6.2144; pubchem_score=4.8060; score_improvement=1.4084; threshold=0.400; min_margin=0.400; object_uuid=fo-d54790229f0b22e3

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Reaction Mass Of (3ar,5r,7as)-5-methylhexahydro-2-benzofuran-1,3-dione And (3ar,5s,7as)-5-methylhexahydro-2-benzofuran-1,3-dione And (3as,5r,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione And (3as,5s,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': '5-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'name:5-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione', 'https://pubchem.ncbi.nlm.nih.gov/compound/86876'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=reactionmassof(3ar,5r,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3ar,5s,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5r,7ar)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5s,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione||dimension=Environmental > media=Ground > geography=Unknown; cas=19438-60-9; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.3044; pubchem_entropy=4.3860; current_score=6.2144; pubchem_score=4.8060; score_improvement=1.4084; threshold=0.400; min_margin=0.400; object_uuid=fo-d54790229f0b22e3
altLabel None [{'@value': 'Reaction Mass Of (3ar,5r,7as)-5-methylhexahydro-2-benzofuran-1,3-dione And (3ar,5s,7as)-5-methylhexahydro-2-benzofuran-1,3-dione And (3as,5r,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione And (3as,5s,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] group_key=reactionmassof(3ar,5r,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3ar,5s,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5r,7ar)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5s,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione||dimension=Environmental > media=Ground > geography=Unknown; cas=19438-60-9; added current EF name as altLabel when prefLabel differs; object_uuid=fo-d54790229f0b22e3
altLabel [{'@value': 'Reaction Mass Of (3ar,5r,7as)-5-methylhexahydro-2-benzofuran-1,3-dione And (3ar,5s,7as)-5-methylhexahydro-2-benzofuran-1,3-dione And (3as,5r,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione And (3as,5s,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] [{'@value': '1,2-Cyclohexanedicarboxylic anhydride, 4-methyl-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1,3-Isobenzofurandione, hexahydro-5-methyl-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-Methylcyclohexane-4,5-Dicarboxylic anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-Methyl-1,2-cyclohexanedicarboxylic anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-Methylhexahydrophthalic acid anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-Methylhexahydrophthalic anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'EDK-X 52', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'HN 7000', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Hexahydro-4-methylphthalic anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Hexahydro-5-methyl-1,3-isobenzofurandione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Lindride 52', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Lindride 52D', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 128883', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Quinhard HH 400', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Rikacid MH', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Rikacid MH-T', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'WH 700', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19438-60-9', 'https://commonchemistry.cas.org/detail?cas_rn=19438-60-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=reactionmassof(3ar,5r,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3ar,5s,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5r,7ar)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5s,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione||dimension=Environmental > media=Ground > geography=Unknown; cas=19438-60-9; added Common Chemistry CAS names as altLabel: 1,2-Cyclohexanedicarboxylic anhydride, 4-methyl-, 1,3-Isobenzofurandione, hexahydro-5-methyl-, 1-Methylcyclohexane-4,5-Dicarboxylic anhydride, 4-Methyl-1,2-cyclohexanedicarboxylic anhydride, 4-Methylhexahydrophthalic acid anhydride, 4-Methylhexahydrophthalic anhydride, EDK-X 52, HN 7000, Hexahydro-4-methylphthalic anhydride, Hexahydro-5-methyl-1,3-isobenzofurandione, Lindride 52, Lindride 52D, NSC 128883, Quinhard HH 400, Rikacid MH, Rikacid MH-T, WH 700; object_uuid=fo-d54790229f0b22e3
cas_match_labels None {'19438-60-9': 'exactMatch'} group_key=reactionmassof(3ar,5r,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3ar,5s,7as)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5r,7ar)-5-methylhexahydro-2-benzofuran-1,3-dioneand(3as,5s,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'19438-60-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d54790229f0b22e3: {'19438-60-9': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "24654882-3bd2-4fbb-b866-bea802e5016a",
  "name": null,
  "cas_numbers": [
    "19438-60-9"
  ],
  "ec_numbers": [
    "243-072-0"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [],
  "source": "EF 3.1",
  "identifier": "24654882-3bd2-4fbb-b866-bea802e5016a",
  "input_datasets": [
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  "source_refs": [
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      "source_flow_name": "reaction mass of (3ar,5r,7as)-5-methylhexahydro-2-benzofuran-1,3-dione and (3ar,5s,7as)-5-methylhexahydro-2-benzofuran-1,3-dione and (3as,5r,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione and (3as,5s,7ar)-5-methylhexahydro-2-benzofuran-1,3-dione",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to water",
          "Emissions to water, unspecified (long-term)"
        ]
      }
    }
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  "prefLabel": [
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      "@value": "5-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione",
      "@language": "en",
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          "https://pubchem.ncbi.nlm.nih.gov/compound/86876"
        ],
        "prov:wasDerivedFrom": "pubchem preferred label selection"
      }
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  "_sources": {
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    "name": "bootstrap_labels",
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    "context": "default_context_mapping",
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    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
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  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-unkn",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
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      "@value": [
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        "C9H12O3"
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      "rdfs:label": "Molecular formula",
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      "rdfs:label": "InChIKey",
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    "https://w3id.org/chemrof/smiles_string": {
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      "@value": [
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