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Created January 12, 2015 22:12
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representation of aspirin in JSON for our mongodb database
{
type:"Conformer",
id:2,
father_compound:55,
name:"aspirin",
smiles:"CC(=O)Oc1ccccc1C(=O)O",
inchi_key: "BSYNRYMUTXBXSQ-UHFFFAOYSA-N",
sdf_representation: "http://server.com/compound/2/sdf",
comment: [
"this is a comment",
"analogue of rdfs:comment"
],
identifier:"http://opentox.ntua.gr:8080/compound/55/conformer/2",
feature_value_pairs : [
{
feature_name: "average_mass",
feature_id: 10,
comment: [
"the uri of this feature is http://opentox.ntua.gr:8080/feature/10",
"this is a FeatureValuePair thing"
],
value: 180.157,
units: "Da"
},
{
feature_name: "monoisotropic_mass",
feature_id: 83,
value: 180.042252,
units: "Da",
feature_same_as:"ot:MonoIsoMass"
},
{
feature_name: "iupac_name",
feature_id: 62,
value: "2-Acetoxybenzoic acid",
units: "",
feature_same_as: "ot:IUPAC_NAME"
}
]
}
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