Created
January 12, 2015 22:12
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representation of aspirin in JSON for our mongodb database
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| { | |
| 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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