Data Storage, Searching, and Manipulation - Design and Use of Relational Databases in Chemistry - page 61

nci_h23 substance

compound

FK sid*
ext_datasource_regid
cid
activity_outcome
activity_score
activity_url
assaydata_comment
assaydata_revoke
log_gi50_M
log_gi50_ugml
log_gi50_v
indngi50
stddevgi50
logtgi_m
logtgi_ugml
indntgi
stddevtgi

INTEGER
INTEGER
INTEGER
INTEGER
INTEGER
TEXT
TEXT
TEXT
NUMERIC
NUMERIC
NUMERIC
INTEGER
NUMERIC
NUMERIC
NUMERIC
INTEGER
NUMERIC

title
bondannotations
cid_associations
comp ound_id_type
ext_datasource_name
ext_datasource_url
ext_substance_url
genbank_nucleotide_id
genbank_protein_id
generic_registry_name
pubmed_id
PK substance_id*
substance_comment
substance_synonym
substance_version
total_charge
xref_ext_id

TEXT
TEXT
TEXT
INTEGER
TEXT
TEXT
TEXT
TEXT
TEXT
TEXT
TEXT
INTEGER
TEXT
TEXT
TEXT
INTEGER
TEXT

PK cid*
iupac_openeye_name
iupac_cas_name
iupac_name
iupac_traditional_name
nist_inchi
cactus_xlogp
cactus_exact_mass
openeye_mw
openeye_can_smiles
openeye_iso_smiles
cactus_tpsa
total_charge
heavy_atom_count

INTEGER
TEXT
TEXT
TEXT
TEXT
TEXT
NUMERIC
NUMERIC
NUMERIC
TEXT
TEXT
NUMERIC
INTEGER
INTEGER

substance_compound
PF cid*
PF substance_id*
asssociation

INTEGER
INTEGER
INTEGER

Figure 6.4 Entity-relationship diagram for all three sets of PubChem data, showing primary and foreign keys relating compounds,
substances, and biological assay data.