Flow object JSON
{
"flow_object_id": "fo-e640d488b2fa65c4",
"prefLabel": [
{
"@value": "3-pyridinecarboxamide, N-[(phenylamino)carbonyl]",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [],
"properties": {
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"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C13H11N3O2"
],
"attested_by": {
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"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23424245"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(NC(=O)c1cccnc1)Nc1ccccc1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"QSHWUEPEDUMMBW-UHFFFAOYSA-N"
],
"attested_by": {
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]
},
"rdfs:label": "InChIKey",
"provenance": [
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
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"prov:hadPrimarySource": [
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]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=C(NC(=O)c1cccnc1)Nc1ccccc1"
],
"provenance": [
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-pyridinecarboxamide, N-[(phenylamino)carbonyl]"
]
},
{
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"prov:hadPrimarySource": [
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]
}
],
"attested_by": {
"O=C(NC(=O)c1cccnc1)Nc1ccccc1": [
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]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C13H11N3O2/c17-12(10-5-4-8-14-9-10)16-13(18)15-11-6-2-1-3-7-11/h1-9H,(H2,15,16,17,18)"
],
"provenance": [
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-pyridinecarboxamide, N-[(phenylamino)carbonyl]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(NC(=O)c1cccnc1)Nc1ccccc1"
]
}
],
"attested_by": {
"InChI=1S/C13H11N3O2/c17-12(10-5-4-8-14-9-10)16-13(18)15-11-6-2-1-3-7-11/h1-9H,(H2,15,16,17,18)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"3-pyridinecarboxamide, N-[(phenylamino)carbonyl]"
],
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-pyridinecarboxamide, N-[(phenylamino)carbonyl]"
]
},
"attested_by": {
"3-pyridinecarboxamide, N-[(phenylamino)carbonyl]": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
241.25
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC=C(C=C1)NC(=O)NC(=O)C2=CN=CC=C2"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(NC(=O)c1cccnc1)Nc1ccccc1"
]
}
],
"attested_by": {
"241.25": [
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"rdkit_pre_consensus"
]
},
"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": [
241.085127
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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]
},
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(NC(=O)c1cccnc1)Nc1ccccc1"
]
}
],
"attested_by": {
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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://commonchemistry.cas.org/detail?cas_rn=26972-01-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID70877120",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.identifiers[26972-01-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/23424245",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.by_cas[26972-01-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q82858857",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.identifiers[26972-01-0]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "02bb3061-5ba2-421f-84f7-a15153484aa8",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"26972-01-0"
],
"rdfs:seeAlso": [
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],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
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}
],
"provenance": {
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],
"prov:wasDerivedFrom": "cas_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
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]
}