Chemical annotation data

Data sources

We currently obtain chemical annotation data from several data resources and keep them up-to-date, so that you don’t have to do it:

Total Chemicals loaded: N/A

Source	version	# of chemicals	key name*	data notes
AEOLUS	-	0	aeolus	notes
ChEBI	-	0	chebi	notes
ChEMBL	-	0	chembl
DrugCentral	-	0	drugcentral
FDA Orphan Drug Designations	-	0	fda_orphan_drug
ginas	-	0	ginas
NDC	-	0	ndc	notes
PharmGKB	-	0	pharmgkb
PubChem	-	0	pubchem
SIDER	-	0	sider	notes
UNII	-	0	unii

* key name: this is the key for the specific annotation data in a chemical object.

The most updated information can be accessed here.

Note

Each data source may have its own usage restrictions. Please refer to the data source pages above for their specific restrictions.

Chemical object

Chemical annotation data are both stored and returned as a chemical object, which is essentially a collection of fields (attributes) and their values:

{
  "_id": "KTUFNOKKBVMGRW-UHFFFAOYSA-N",
  "unii": {
    "_license": "http://bit.ly/2Pg8Oo9",
    "inchikey": "KTUFNOKKBVMGRW-UHFFFAOYSA-N",
    "ingredient_type": "INGREDIENT SUBSTANCE",
    "inn_id": "8031",
    "molecular_formula": "C29H31N7O",
    "ncit": "C62035",
    "preferred_term": "IMATINIB",
    "pubchem": "5291",
    "registry_number": "152459-95-5",
    "rxcui": "282388",
    "smiles": "CN1CCN(CC2=CC=C(C=C2)C(=O)NC3=CC(NC4=NC=CC(=N4)C5=CC=CN=C5)=C(C)C=C3)CC1",
    "unii": "BKJ8M8G5HI"
  }
}

The example above omits many of the available fields. For a full example, check out this example chemical, or try the interactive API page.

_id field

Each individual chemical object contains an “_id” field as the primary key. Where possible, MyChem.info chemical objects use InChIKey (a 27 character hash of the International Chemical Identifier) as their “_id”. If an InChIKey isn’t available, any one of the following datasource IDs may be used:

• ChEMBLID,
• ChEBI identifier,
• PubChem CID,
• UNII.

_score field

You will often see a “_score” field in the returned chemical object, which is the internal score representing how well the query matches the returned chemical object. It probably does not mean much in chemical annotation service when only one chemical object is returned. In chemical query service, by default, the returned chemical hits are sorted by the scores in descending order.

Available fields

The table below lists all of the possible fields that could be in a chemical object, as well as all of their parents (for nested fields). If the field is indexed, it may also be directly queried.

Field	Indexed	Type	Notes