Flow object JSON
{
"flow_object_id": "fo-f17ff841802f6636",
"prefLabel": [
{
"@value": "2-(4-chlorophenyl)-2-(1-cyclopropylethyl)-oxirane",
"@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": "2-(4-Chlorophenyl)-2-(1-cyclopropylethyl)oxirane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:94361-26-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=94361-26-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Oxirane, 2-(4-chlorophenyl)-2-(1-cyclopropylethyl)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:94361-26-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=94361-26-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C13H15ClO"
],
"attested_by": {
"C13H15ClO": [
"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:13752847"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1CC1)C1(c2ccc(Cl)cc2)CO1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"QKTOXOPFYCOLPV-UHFFFAOYSA-N"
],
"attested_by": {
"QKTOXOPFYCOLPV-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:13752847"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1CC1)C1(c2ccc(Cl)cc2)CO1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(C1CC1)C1(c2ccc(Cl)cc2)CO1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-(4-chlorophenyl)-2-(1-cyclopropylethyl)-oxirane"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1CC1)C1(c2ccc(Cl)cc2)CO1"
]
}
],
"attested_by": {
"CC(C1CC1)C1(c2ccc(Cl)cc2)CO1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C13H15ClO/c1-9(10-2-3-10)13(8-15-13)11-4-6-12(14)7-5-11/h4-7,9-10H,2-3,8H2,1H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-(4-chlorophenyl)-2-(1-cyclopropylethyl)-oxirane"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1CC1)C1(c2ccc(Cl)cc2)CO1"
]
}
],
"attested_by": {
"InChI=1S/C13H15ClO/c1-9(10-2-3-10)13(8-15-13)11-4-6-12(14)7-5-11/h4-7,9-10H,2-3,8H2,1H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2-(4-chlorophenyl)-2-(1-cyclopropylethyl)-oxirane"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-(4-chlorophenyl)-2-(1-cyclopropylethyl)-oxirane"
]
},
"attested_by": {
"2-(4-chlorophenyl)-2-(1-cyclopropylethyl)-oxirane": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
222.715
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1CC1)C2(CO2)C3=CC=C(C=C3)Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1CC1)C1(c2ccc(Cl)cc2)CO1"
]
}
],
"attested_by": {
"222.715": [
"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": [
222.081143
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1CC1)C2(CO2)C3=CC=C(C=C3)Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1CC1)C1(c2ccc(Cl)cc2)CO1"
]
}
],
"attested_by": {
"222.081143": [
"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/100.124.540",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13752847;CAS:94361-26-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[94361-26-9]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=94361-26-9",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13752847;CAS:94361-26-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[94361-26-9]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID801045031",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13752847;CAS:94361-26-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[94361-26-9]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/13752847",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13752847;CAS:94361-26-9"
],
"prov:wasDerivedFrom": "pubchem.by_cas[94361-26-9]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q126611555",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13752847;CAS:94361-26-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[94361-26-9]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0180bdea-7cad-4e0b-8845-fbf7ce196ba4",
"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": [
"94361-26-9"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=94361-26-9"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=94361-26-9"
}
],
"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": [
"619-021-7"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=619-021-7"
],
"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"
]
}