Flow object JSON
{
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"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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},
{
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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",
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],
"provenance": [
{
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},
{
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],
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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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"attested_by": {
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}
},
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"@value": [
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],
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},
"attested_by": {
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},
"https://w3id.org/chemrof/molecular_mass": {
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"rdfs:label": "Molecular mass",
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"provenance": [
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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": [
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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": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.242J",
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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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}