Flow object JSON
{
"flow_object_id": "fo-bd58d851406123de",
"prefLabel": [
{
"@value": "Cartap 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": "1,3-Bis(carbamoylthio)-2-(N,N-dimethylamino)propane hydrochloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:15263-52-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3-Propanedithiol, 2-(dimethylamino)-, dicarbamate (ester), monohydrochloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:15263-52-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-(Dimethylamino)-1,3-propanedithiol dicarbamate hydrochloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:15263-52-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Caldan",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:15263-52-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Carbamic acid, thio-, S,S′-[2-(dimethylamino)trimethylene] ester, monohydrochloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:15263-52-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Carbamothioic acid, S,S′-[2-(dimethylamino)-1,3-propanediyl] ester, monohydrochloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:15263-52-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Carbamothioic acid, SC,SC′-[2-(dimethylamino)-1,3-propanediyl] ester, hydrochloride (1:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:15263-52-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Padan",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:15263-52-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Padan 4G",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:15263-52-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Padan SG",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:15263-52-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Suntap",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:15263-52-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Vegetox",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:15263-52-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C7H16ClN3O2S2"
],
"attested_by": {
"C7H16ClN3O2S2": [
"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:30913"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(C)C(CSC(=O)N)CSC(=O)N.Cl"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"MSHXTAQSSIEBQS-UHFFFAOYSA-N"
],
"attested_by": {
"MSHXTAQSSIEBQS-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:30913"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(C)C(CSC(=O)N)CSC(=O)N.Cl"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CN(C)C(CSC(=O)N)CSC(=O)N.Cl"
],
"attested_by": {
"CN(C)C(CSC(=O)N)CSC(=O)N.Cl": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:30913"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(C)C(CSC(=O)N)CSC(=O)N.Cl"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C7H15N3O2S2.ClH/c1-10(2)5(3-13-6(8)11)4-14-7(9)12;/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12);1H"
],
"attested_by": {
"InChI=1S/C7H15N3O2S2.ClH/c1-10(2)5(3-13-6(8)11)4-14-7(9)12;/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12);1H": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:30913"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(C)C(CSC(=O)N)CSC(=O)N.Cl"
]
}
]
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"S-[3-aminocarbonylsulfanyl-2-(dimethylamino)propyl] carbamothioate;hydrochloride",
"S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;hydrochloride",
"carbamothioic acid S-[3-(carbamoylthio)-2-(dimethylamino)propyl] ester;hydrochloride",
"thiocarbamic acid S-[3-(carbamoylthio)-2-(dimethylamino)propyl] ester;hydrochloride"
],
"attested_by": {
"S-[3-aminocarbonylsulfanyl-2-(dimethylamino)propyl] carbamothioate;hydrochloride": [
"enrich_references.pubchem_semantic"
],
"S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;hydrochloride": [
"enrich_references.pubchem_semantic"
],
"carbamothioic acid S-[3-(carbamoylthio)-2-(dimethylamino)propyl] ester;hydrochloride": [
"enrich_references.pubchem_semantic"
],
"thiocarbamic acid S-[3-(carbamoylthio)-2-(dimethylamino)propyl] ester;hydrochloride": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "IUPAC name",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:30913"
],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
273.811
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(C)C(CSC(=O)N)CSC(=O)N.Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(C)C(CSC(=O)N)CSC(=O)N.Cl"
]
}
],
"attested_by": {
"273.811": [
"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": [
273.037246
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(C)C(CSC(=O)N)CSC(=O)N.Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(C)C(CSC(=O)N)CSC(=O)N.Cl"
]
}
],
"attested_by": {
"273.037246": [
"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/100.035.720",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:30913;CAS:15263-52-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[15263-52-2]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.229.896",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:30913;CAS:15263-52-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[15263-52-2]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=15263-52-2",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"15263-52-2"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID9058315",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:30913;CAS:15263-52-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[15263-52-2]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/IWO0R06728",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:30913;CAS:15263-52-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[15263-52-2]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/30913",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:30913;CAS:15263-52-2"
],
"prov:wasDerivedFrom": "pubchem.by_cas[15263-52-2]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2270409",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:30913;CAS:15263-52-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[15263-52-2]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72515811",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:30913;CAS:15263-52-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[15263-52-2]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72515813",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:30913;CAS:15263-52-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[15263-52-2]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "011aae7f-120a-468e-b0b6-5ca8fd7bef6b",
"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": [
"15263-52-2"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=15263-52-2"
}
],
"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": [
"239-309-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=239-309-2"
],
"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"
]
}
