Flow object JSON
{
"flow_object_id": "fo-e2e9fb635eb6be5a",
"prefLabel": [
{
"@value": "Oxazolidine, 3-butyl-2-(1-ethylpentyl)-",
"@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-Butyl-2-(1-ethylpentyl)-1,3-oxazolidine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:165101-57-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=165101-57-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Butyl-2-(1-ethylpentyl)oxazolidine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:165101-57-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=165101-57-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Butyl-2-(3-heptyl)-1,3-oxazolidine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:165101-57-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=165101-57-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Butyl-2-heptan-3-yl-1,3-oxazolidine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:165101-57-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=165101-57-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Incorez 2",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:165101-57-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=165101-57-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Incozol 2",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:165101-57-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=165101-57-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C14H29NO"
],
"attested_by": {
"C14H29NO": [
"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:3297025"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C1OCCN1CCCC"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"CYMHAQCMKNVHPA-UHFFFAOYSA-N"
],
"attested_by": {
"CYMHAQCMKNVHPA-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:3297025"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C1OCCN1CCCC"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCCCC(CC)C1OCCN1CCCC"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Oxazolidine, 3-butyl-2-(1-ethylpentyl)-"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C1OCCN1CCCC"
]
}
],
"attested_by": {
"CCCCC(CC)C1OCCN1CCCC": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C14H29NO/c1-4-7-9-13(6-3)14-15(10-8-5-2)11-12-16-14/h13-14H,4-12H2,1-3H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Oxazolidine, 3-butyl-2-(1-ethylpentyl)-"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C1OCCN1CCCC"
]
}
],
"attested_by": {
"InChI=1S/C14H29NO/c1-4-7-9-13(6-3)14-15(10-8-5-2)11-12-16-14/h13-14H,4-12H2,1-3H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Oxazolidine, 3-butyl-2-(1-ethylpentyl)-"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Oxazolidine, 3-butyl-2-(1-ethylpentyl)-"
]
},
"attested_by": {
"Oxazolidine, 3-butyl-2-(1-ethylpentyl)-": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
227.392
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C1N(CCO1)CCCC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C1OCCN1CCCC"
]
}
],
"attested_by": {
"227.392": [
"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": [
227.224915
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C1N(CCO1)CCCC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C1OCCN1CCCC"
]
}
],
"attested_by": {
"227.224915": [
"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=J3.782.045H",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3297025;CAS:165101-57-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[165101-57-5]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.121.678",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3297025;CAS:165101-57-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[165101-57-5]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=165101-57-5",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"165101-57-5"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID20889051",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3297025;CAS:165101-57-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[165101-57-5]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/3297025",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3297025;CAS:165101-57-5"
],
"prov:wasDerivedFrom": "pubchem.by_cas[165101-57-5]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q82868841",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3297025;CAS:165101-57-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[165101-57-5]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "26832aba-a763-4a30-840f-a566ae271211",
"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": [
"165101-57-5"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=165101-57-5"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=165101-57-5"
}
],
"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": [
"425-660-0"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=425-660-0"
],
"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"
]
}
