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Uniques: Structures By Source. last updated:17 MAY 2020

The table below shows the numbers of structures (which have at least one current assignment) in UniChem broken down into the src_ids to which they are currently assigned ('TASC'), The numbers of structures unique to a single source are also shown ('UNIQ'). When viewing these numbers, please ensure you understand the provisos in their calculation.

The calculation of the numbers differ according to the definition of structural identity used. go here for a full explanation of the definitions of structural identity used in UniChem. But briefly...
            FULIK      ...     Full InChIKey. Structure definition based on Full InChIKey
            FIKHB      ...     First InChIKey Hash Block. Structure definition based on FIKHB
            SCFIB      ...     Separate Single Components of FIKHB used to define structure
                 ...Select the definition of structural identity you require using the buttons below.



Click here for a detailed Legend, Definitions, etc

Definitions of Headers (Also shown as tooltips on hovering)


StrType = Structure Type used to define 'structures' in all other columns. May be FULIK, FIKHB or SCFIB
src_id = src_id
src_id name = src_id name
ULI = UniChem Load Index
ULIdate = Date of ULI
TALL = Total number of structures in UniChem (for ALL src_ids).
TASC = Total number of structures in UniChem which originate from this src_id
pct(TASC/TALL) = TASC as a % of TALL. ie: This percent of structures in UniChem come from this src_id
UNIQ = Number of structures Unique to this src_id
pct(UNIQ/TALL) = UNIQ as a % of TALL. ie: This percent of structures in UniChem come ONLY from this src_id
pct(UNIQ/TASC) = UNIQ as a % of TASC. ie: This percent of structures from this source are not found in any other source in UniChem

ULI (UniChem Load Index).

Clearly, each time any source is updated these numbers may change for all other sources. The numbers should therefore be recalculated for each new data load (ie: each ULI, or UniChem Load Index). However, the calculations are computationally very expensive, and often do not change very significantly between ULIs. For this reason, the calculations are not always run after every ULI. In the table below the data are shown for the most recent ULI for a given src_id/structure type combination. The Current ULI (1326), if present, is highlighted in bold. Data from other ULIs (only shown if the current ULI data is missing), are shown in normal font. The 'last updated' date at the head of the page refers to when some of the data in this table was updated (ie: when the data on this page last changed). This may not correspond to the ULI dates shown in the table, as not all structural forms are updated simultaneously, and the page is not always updated on the same day as the last ULI was updated.


Hover over table headers for tooltip explanations of column content.

FULIK
FIKHB
SCFIB
All
FULIK      ...     Full InChIKey. Structure definition based on Full InChIKey
StrType src_id src_id name ULI ULIdate TALL TASC pct(TASC/TALL) UNIQ pct(UNIQ/TALL) pct(UNIQ/TASC)
FULIK 1 chembl 1326 15-MAY-20 133011261 1939938 1.458 14586 0.0109 0.751
FULIK 2 drugbank 1326 15-MAY-20 133011261 10750 0.00808 36 2.706e-05 0.334
FULIK 3 pdb 1326 15-MAY-20 133011261 30764 0.0231 1217 0.000914 3.955
FULIK 4 gtopdb 1326 15-MAY-20 133011261 7606 0.00571 55 4.134e-05 0.723
FULIK 5 pubchem_dotf 1326 15-MAY-20 133011261 5646 0.00424 18 1.353e-05 0.318
FULIK 6 kegg_ligand 1326 15-MAY-20 133011261 14033 0.0105 44 3.307e-05 0.313
FULIK 7 chebi 1326 15-MAY-20 133011261 94518 0.0710 921 0.000692 0.974
FULIK 8 nih_ncc 1326 15-MAY-20 133011261 719 0.000540 9 6.766e-06 1.251
FULIK 9 zinc 1326 15-MAY-20 133011261 16886865 12.69 2524092 1.897 14.94
FULIK 10 emolecules 1326 15-MAY-20 133011261 5168336 3.885 65021 0.0488 1.258
FULIK 11 ibm 1326 15-MAY-20 133011261 7930403 5.962 285627 0.214 3.601
FULIK 12 atlas 1326 15-MAY-20 133011261 676 0.000508 32 2.405e-05 4.733
FULIK 14 fdasrs 1326 15-MAY-20 133011261 61247 0.0460 625 0.000469 1.020
FULIK 15 surechembl 1326 15-MAY-20 133011261 20720492 15.57 2255212 1.695 10.88
FULIK 17 pharmgkb 1326 15-MAY-20 133011261 1633 0.00122 1 7.518e-07 0.0612
FULIK 18 hmdb 1326 15-MAY-20 133011261 113638 0.0854 11812 0.00888 10.39
FULIK 20 selleck 1326 15-MAY-20 133011261 1890 0.00142 5 3.759e-06 0.264
FULIK 21 pubchem_tpharma 1326 15-MAY-20 133011261 3858588 2.900 95013 0.0714 2.462
FULIK 22 pubchem 1326 15-MAY-20 133011261 102405638 76.99 57918547 43.54 56.55
FULIK 23 mcule 1326 15-MAY-20 133011261 32919693 24.74 23821674 17.90 72.36
FULIK 24 nmrshiftdb2 1326 15-MAY-20 133011261 43449 0.0326 1413 0.00106 3.252
FULIK 25 lincs 1326 15-MAY-20 133011261 42694 0.0320 72 5.413e-05 0.168
FULIK 26 actor 1326 15-MAY-20 133011261 411229 0.309 21005 0.0157 5.107
FULIK 27 recon 1326 15-MAY-20 133011261 1529 0.00114 288 0.000216 18.83
FULIK 28 molport 1326 15-MAY-20 133011261 7521471 5.654 93195 0.0700 1.239
FULIK 29 nikkaji 1326 15-MAY-20 133011261 3439411 2.585 334354 0.251 9.721
FULIK 31 bindingdb 1326 15-MAY-20 133011261 497466 0.374 2104 0.00158 0.422
FULIK 32 comptox 1326 15-MAY-20 133011261 742310 0.558 11685 0.00878 1.574
FULIK 33 lipidmaps 1326 15-MAY-20 133011261 41392 0.0311 2915 0.00219 7.042
FULIK 34 drugcentral 1326 15-MAY-20 133011261 3975 0.00298 1 7.518e-07 0.0251
FULIK 35 carotenoiddb 1326 15-MAY-20 133011261 1171 0.000880 308 0.000231 26.30
FULIK 36 metabolights 1326 15-MAY-20 133011261 21040 0.0158 1 7.518e-07 0.00475
FULIK 37 brenda 1326 15-MAY-20 133011261 135772 0.102 50605 0.0380 37.27
FULIK 38 rhea 1326 15-MAY-20 133011261 8267 0.00621 0 0 0
FULIK 39 chemicalbook 1326 15-MAY-20 133011261 90512 0.0680 1604 0.00120 1.772
FULIK 41 swisslipids 1326 15-MAY-20 133011261 503716 0.378 471139 0.354 93.53
FULIK 45 dailymed 1326 15-MAY-20 133011261 2412 0.00181 0 0 0
FULIK 46 clinicaltrials 1326 15-MAY-20 133011261 4661 0.00350 0 0 0


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