Flow object JSON
{
"flow_object_id": "fo-b1ad5888cea6c369",
"prefLabel": [
{
"@value": "4-nitrobenzonitrile",
"@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": "1-Cyano-4-nitrobenzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:619-72-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=619-72-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4-Cyano-1-nitrobenzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:619-72-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=619-72-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4-Cyanonitrobenzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:619-72-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=619-72-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4-Nitrobenzenenitrile",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:619-72-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=619-72-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzonitrile, 4-nitro-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:619-72-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=619-72-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzonitrile, p-nitro-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:619-72-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=619-72-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "p-Cyanonitrobenzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:619-72-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=619-72-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "p-Nitrobenzonitrile",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:619-72-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=619-72-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C7H4N2O2"
],
"attested_by": {
"C7H4N2O2": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12090"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N#Cc1ccc([N+](=O)[O-])cc1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"NKJIFDNZPGLLSH-UHFFFAOYSA-N"
],
"attested_by": {
"NKJIFDNZPGLLSH-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": [
"CID:12090"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N#Cc1ccc([N+](=O)[O-])cc1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"N#Cc1ccc([N+](=O)[O-])cc1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4-nitrobenzonitrile"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N#Cc1ccc([N+](=O)[O-])cc1"
]
}
],
"attested_by": {
"N#Cc1ccc([N+](=O)[O-])cc1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4-nitrobenzonitrile"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N#Cc1ccc([N+](=O)[O-])cc1"
]
}
],
"attested_by": {
"InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"4-nitrobenzonitrile"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4-nitrobenzonitrile"
]
},
"attested_by": {
"4-nitrobenzonitrile": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
148.121
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=CC=C1C#N)[N+](=O)[O-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N#Cc1ccc([N+](=O)[O-])cc1"
]
}
],
"attested_by": {
"148.121": [
"rdkit_post_consensus",
"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": [
148.027277
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=CC=C1C#N)[N+](=O)[O-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N#Cc1ccc([N+](=O)[O-])cc1"
]
}
],
"attested_by": {
"148.027277": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J47.813J",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12090;CAS:619-72-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[619-72-7]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.009.647",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12090;CAS:619-72-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[619-72-7]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=619-72-7",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12090;CAS:619-72-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[619-72-7]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID7060706",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12090;CAS:619-72-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[619-72-7]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5383",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12090;CAS:619-72-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[619-72-7]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4QKT535WUA",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12090;CAS:619-72-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[619-72-7]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/12090",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12090;CAS:619-72-7"
],
"prov:wasDerivedFrom": "pubchem.by_cas[619-72-7]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q63398003",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12090;CAS:619-72-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[619-72-7]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "087011a6-4cf3-4a79-a6ca-75a728f8fba2",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"619-72-7"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=619-72-7"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=619-72-7"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"210-610-0"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=210-610-0"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
