Flow object JSON
{
"flow_object_id": "fo-724af7cbce377c10",
"prefLabel": [
{
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"@lang": "en",
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}
],
"altLabel": [
{
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],
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}
},
{
"@value": "1-Ethyl-1-hexanol",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ethylamylcarbinol",
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],
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}
},
{
"@value": "n-Octan-3-ol",
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],
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}
},
{
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],
"properties": {
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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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{
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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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},
"https://w3id.org/chemrof/monoisotopic_mass": {
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{
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},
"references": [
{
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{
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{
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{
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{
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{
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