Flow object JSON
{
"flow_object_id": "fo-65e6f6163edfc4b8",
"prefLabel": [
{
"@value": "3-(chloromethyl)pyridine Hydrochloride",
"@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": "(Pyridin-3-yl)methyl chloride hydrochloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6959-48-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6959-48-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-(Chloromethyl)pyridine monohydrochloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6959-48-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6959-48-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-(Chloromethyl)pyridinium chloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6959-48-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6959-48-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Picolyl chloride hydrochloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6959-48-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6959-48-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Pyridylmethyl chloride hydrochloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6959-48-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6959-48-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Pyridine, 3-(chloromethyl)-, hydrochloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6959-48-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6959-48-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Pyridine, 3-(chloromethyl)-, hydrochloride (1:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6959-48-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6959-48-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C6H7Cl2N"
],
"attested_by": {
"C6H7Cl2N": [
"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:23394",
"CID:67269795"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cl.ClCc1cccnc1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"UZGLOGCJCWBBIV-UHFFFAOYSA-N"
],
"attested_by": {
"UZGLOGCJCWBBIV-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:23394",
"CID:67269795"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cl.ClCc1cccnc1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"Cl.ClCc1cccnc1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-(chloromethyl)pyridine Hydrochloride"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cl.ClCc1cccnc1"
]
}
],
"attested_by": {
"Cl.ClCc1cccnc1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C6H6ClN.ClH/c7-4-6-2-1-3-8-5-6;/h1-3,5H,4H2;1H"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-(chloromethyl)pyridine Hydrochloride"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cl.ClCc1cccnc1"
]
}
],
"attested_by": {
"InChI=1S/C6H6ClN.ClH/c7-4-6-2-1-3-8-5-6;/h1-3,5H,4H2;1H": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"3-(chloromethyl)pyridine Hydrochloride"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-(chloromethyl)pyridine Hydrochloride"
]
},
"attested_by": {
"3-(chloromethyl)pyridine Hydrochloride": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
164.035
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=CN=C1)CCl.Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cl.ClCc1cccnc1"
]
}
],
"attested_by": {
"164.035": [
"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": [
162.995555
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=CN=C1)CCl.Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cl.ClCc1cccnc1"
]
}
],
"attested_by": {
"162.995555": [
"rdkit_post_consensus",
"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/100.027.410",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23394;CAS:6959-48-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6959-48-4]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=6959-48-4",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:67269795;CAS:6959-48-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6959-48-4]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID6020309",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23394;CAS:6959-48-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6959-48-4]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=66482",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23394;CAS:6959-48-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6959-48-4]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BQA8FYP4YN",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23394;CAS:6959-48-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6959-48-4]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/23394",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23394;CAS:6959-48-4"
],
"prov:wasDerivedFrom": "pubchem.by_cas[6959-48-4]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/67269795",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:67269795;CAS:6959-48-4"
],
"prov:wasDerivedFrom": "pubchem.by_cas[6959-48-4]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#2811",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23394;CAS:6959-48-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6959-48-4]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182495",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23394;CAS:6959-48-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6959-48-4]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27274816",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23394;CAS:6959-48-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6959-48-4]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "08a91e70-3ddc-11dd-9123-0050c2490048",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "multi_component_neutral",
"reason": "",
"types": [
"https://w3id.org/chemrof/MolecularComplex"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"6959-48-4"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=6959-48-4"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=6959-48-4"
}
],
"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": [
"230-150-4"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=230-150-4"
],
"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/MolecularComplex"
]
}
