Flow object JSON
{
"flow_object_id": "fo-51e7231cc09e397a",
"prefLabel": [
{
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}
}
],
"altLabel": [
{
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],
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}
},
{
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],
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}
},
{
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],
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}
},
{
"@value": "3,4,5-Trifluorophenyl bromide",
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"@lang": "en",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4-Bromo-1,2,6-trifluorobenzene",
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"provenance": {
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "5-Bromo-1,2,3-trifluorobenzene",
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"provenance": {
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzene, 5-bromo-1,2,3-trifluoro-",
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"provenance": {
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
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"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C6H2BrF3"
],
"attested_by": {
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},
"rdfs:label": "Molecular formula",
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{
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},
{
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"prov:hadPrimarySource": [
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}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
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"@value": [
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"attested_by": {
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},
"rdfs:label": "InChIKey",
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{
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{
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}
]
},
"https://w3id.org/chemrof/smiles_string": {
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"rdfs:label": "SMILES",
"@value": [
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],
"provenance": [
{
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},
{
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],
"attested_by": {
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},
"https://w3id.org/chemrof/inchi2d_string": {
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"rdfs:label": "InChI",
"@value": [
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],
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{
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],
"attested_by": {
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}
},
"https://w3id.org/chemrof/IUPAC_name": {
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"rdfs:label": "IUPAC name",
"@value": [
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],
"provenance": {
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]
},
"attested_by": {
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}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
210.98
],
"provenance": [
{
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"prov:hadPrimarySource": [
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},
{
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}
],
"attested_by": {
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},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
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"rdfs:label": "Monoisotopic mass",
"@value": [
209.929197
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{
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},
{
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}
],
"attested_by": {
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},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
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},
{
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{
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{
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{
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}