Flow object JSON
{
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"prefLabel": [
{
"@value": "Ethoxychlor",
"@language": "en",
"@lang": "en",
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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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}
}
],
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"@value": [
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],
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},
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{
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"rdfs:label": "InChIKey",
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{
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},
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}
},
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},
"https://w3id.org/chemrof/molecular_mass": {
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"rdfs:label": "Molecular mass",
"@value": [
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"provenance": [
{
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},
{
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},
"https://w3id.org/chemrof/monoisotopic_mass": {
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},
"references": [
{
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