Flow object JSON
{
"flow_object_id": "fo-6b81e5168bd9874a",
"prefLabel": [
{
"@value": "1-butoxy-2,3-difluorobenzene",
"@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": "3-Butoxy-1,2-difluorobenzene",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:hadPrimarySource": [
"CAS:136239-66-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=136239-66-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzene, 1-butoxy-2,3-difluoro-",
"@language": "en",
"@lang": "en",
"provenance": {
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"EF 3.1",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
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"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C10H12F2O"
],
"attested_by": {
"C10H12F2O": [
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"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
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"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCOc1cccc(F)c1F"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"HYDIPEHDSUNHPA-UHFFFAOYSA-N"
],
"attested_by": {
"HYDIPEHDSUNHPA-UHFFFAOYSA-N": [
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]
},
"rdfs:label": "InChIKey",
"provenance": [
{
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],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCOc1cccc(F)c1F"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCCCOc1cccc(F)c1F"
],
"provenance": [
{
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"prov:hadPrimarySource": [
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]
},
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCOc1cccc(F)c1F"
]
}
],
"attested_by": {
"CCCCOc1cccc(F)c1F": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C10H12F2O/c1-2-3-7-13-9-6-4-5-8(11)10(9)12/h4-6H,2-3,7H2,1H3"
],
"provenance": [
{
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]
},
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCOc1cccc(F)c1F"
]
}
],
"attested_by": {
"InChI=1S/C10H12F2O/c1-2-3-7-13-9-6-4-5-8(11)10(9)12/h4-6H,2-3,7H2,1H3": [
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]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1-butoxy-2,3-difluorobenzene"
],
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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]
},
"attested_by": {
"1-butoxy-2,3-difluorobenzene": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
186.201
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCOC1=C(C(=CC=C1)F)F"
]
},
{
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"prov:hadPrimarySource": [
"CCCCOc1cccc(F)c1F"
]
}
],
"attested_by": {
"186.201": [
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]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
186.085621
],
"provenance": [
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCOC1=C(C(=CC=C1)F)F"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCOc1cccc(F)c1F"
]
}
],
"attested_by": {
"186.085621": [
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"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://chem.echa.europa.eu/100.104.082",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.identifiers[136239-66-2]"
}
},
{
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"provenance": {
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],
"prov:wasDerivedFrom": "pubchem.identifiers[136239-66-2]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=136239-66-2",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
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"prov:wasDerivedFrom": "pubchem.identifiers[136239-66-2]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID70382365",
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}
},
{
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"provenance": {
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"prov:wasDerivedFrom": "pubchem.by_cas[136239-66-2]"
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},
{
"@id": "https://www.wikidata.org/wiki/Q72513935",
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}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0a613d8e-51a2-4977-aa94-2cb4e7450af8",
"seed_source": "EF 3.1",
"semantic_typing": {
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"reason": "",
"types": [
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],
"provenance": {
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}
}
},
"classifications": {
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"@value": [
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],
"rdfs:seeAlso": [
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],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
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}
],
"provenance": {
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},
"http://semanticscience.org/resource/CHEMINF_000447": {
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],
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],
"provenance": {
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],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
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]
}
