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Connectivity Search Results...

The InChI (the 'Query InChI') associated with the InChIKey 'JPGQOUSTVILISH' is...

InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
and consists of only a single component.

Connectivity layer ONLY as Query Key... appending '-UHFFFAOYSA-N' to Query Key
Query InChIKey = JPGQOUSTVILISH

'34' records were retrieved...

For clarity, some columns are omitted, but may be toggled on/off...
Full InChI of the src_compound_id Matching InChI of the src_compound_id Matching InChI of the Query

Click here for a detailed Table Legend
The Criteria set in this query were... A:0, B:0, C:0, D:0, E:0, F:0, G:0.
Note that essentially the same query can be carried out using the web-services... https://www.ebi.ac.uk/unichem/rest/key_search/JPGQOUSTVILISH
Search terms and Sorted-by columns are highlighted.
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Column 1. 'Component Mapping Relationship (CMR)'.
The connectivity mapping relationship berween the Query InChI and the InChI assigned to the src_compound_id.
More information on Component Mappings...
Setting the 'C' variable on the Query page allows different Component Mapping relationships to be found. Selecting the option '4' for C, allows searching using all component mappings.
CCode in Data tableComponent Mapping Relationship (CMR)Description
0...matches......matches...The Query InChI matches the InChI assigned to the src_compound_id
1...matches cpts of......matches components of...The Query InChI matches a component of the InChI assigned to this src_compound_id.
2...has cpts matching......has components matching...A component of the Query InChI matches the InChI assigned to the src_compound_id
3...has cpts matching cpts of......has components matching components of...A component of the Query InChI matches a component of the InChI assigned to src_compound_id
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Column 4. 'src_compound_id'.
A hyperlink to the corresponding compound page in the source is given.
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Column 5. 'Asn', Assignment.
A flag to indicate whether the assignment status of this src_compound_id to its assigned InChI ('1' = 'Current', '0' = 'Obsolete'). By default, only 'Current' records will be retrieved, but setting criterion G to '1' in the original query will return 'Obsolete' as well.
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Column 6. 'Label'.
A simple text tag associated with some connectivity layers, and indicates whether a connectivity layer connected with a particular tag is present as a component of the record shown.
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Columns 7 - penultimate Column: Comparing InChIs.
A summary of the differences between the Matching InChI of the Query, and the Matching InChI of the src_compound_id.
More information on InChI layer comparisons...
Definitions of InChIs shown.
The 'Full Query InChI' is the InChI currently assigned to the query src_compound_id, or the corresponding InChIKey (depending upon what sort of data type the user selected for the original query). The 'Full Query InChi', together with any component InChIs that it may contain, are shown at the top of this results page, for reference.
Using the toggle buttons above, three other InChIs may be shown or hidden in the table, as required.
The 'Full InChI of the src_compound_id' is the InChI associated with the src_compound_id shown in column 4. This may consist of either a single or composite InChIs (ie: it may represent a mixture or a salt)
The 'Matching InChI of the src_compound_id' is the InChI derived from the 'Full InChI of the src_comound_id' in column 4, and will only ever be a single component InChI. UniChem has identified a match between this and the 'Matching InChI of the Query'. Note that if the 'Full InChI of the src_compound_id' is NOT a composite InChI, then the Matching and Full InChI of the src_compound_id will be identical.
The 'Matching InChI of the Query' is the InChI derived from the Full Query InChI. and will only ever be a single component InChI. UniChem has identified a match between this and the 'Matching InChI of the src_compound_id'. Note that if the 'Full Query InChI' is NOT a composite InChI, then the Matching InChI of the Query' and the 'Full Query InChI' will be identical.

Columns 7-12. InChI Comparison Summaries
Column headers with single lower-case letters indicate the differences between the 'Matching InChI of the src_compound_id' and the 'Matching InChi of the Query'
1 = difference, 0 = same, null = comparison not valid (see * below).
Only layers that may be present in the Standard InChI, but are not used to create the connectivity hash block of the Standard InChIKey, are shown.
Layer Description
/p ... Protons. The number of protons that must be added to or removed from the formula to give the input composition. (see * below)
/b ... Double bond stereo.
/t ... Tetrahedral stereo.
/m ... Inversion flag for tetrahedral stereo. Note that the enantiomers of a chiral molecule will have the same /t layer but different /m flags; either /m0 or /m1.
/s ... Stereo type. Refers only to stereo that changes upon spatial inversion. Since inversion cannot change the double bond stereo, /s modifies the /t layer only, not the /b layer.
/i ... Isotope. Defines the presence of isotopic atoms, and includes changes in stereochemistry created by their presence.
* 'Comparison not valid'
The 'p' layer in a multicomponent InChI is a single value descriptor applied to the entire multi-component InChI) and cannot be ascribed to the separate InChIs during splitting. For this reason, the 'p' value is ignorred when creating the separate InChIs from a multi-component InChI. Thus, comparisons of the p layers are only valid where none of the compared InChIs have been split. For this reason 'p' comparisons are shown as 'null' for all component mapping searches other than 'matches' (ie:C=0).
En = Enantiomer flag
A Enantiomer flag (a '1' in column 'En') is present when an Enantiomer has been detected. Enantiomers are defined when all layers (apart from the 'p' layer) are identical except for the 'm' layer, and this layer is defined as '0' in one InChI and '1' in the other. The comparison of 'm' layers in this way only occurs between matching InChIs which are single InChIs.
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Last Column: '#' The Assignment Grouping Number.
This number, usually '1' for all records, can normally be ignorred. However, when Connectivity Searches are carried out using a Query src_compound_id which is currently assigned to MULTIPLE InChIs then multiple queries are run for each of these separate current assignments. This complicates the results output greatly. When this occurrs, the user is warned that the results table contains output from multiple queries, and that each of the queries is numbered. To cluster the results from the same queries, the user must first sort the data by this column.
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Apparent Redundancy.
Apparent redundancy in the output can normally be explained by the presence of either a src_compound_ids with multiple assignments, or a retrieved InChI containing more than one matching component InChI. Follow the links on this page for more information.
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CMR. Query InChI... src_id Source src_compound_id Identical Match (1=yes) Asn label p b t m s i En Full InChI of src_compound_id src_compound_id InChIKey Matching src_compound_id InChI Matching Query InChI #
...matches... 1 ChEMBL CHEMBL1257 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 2 DrugBank DB00228 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 4 Guide to Pharmacology 7175 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 6 KEGG Ligand C07516 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 7 ChEBI 4792 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 9 ZINC ZINC000003872449 0 1 0 0 1 1 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1 JPGQOUSTVILISH-SFOWXEAESA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 9 ZINC ZINC000003812964 0 1 0 0 1 1 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 JPGQOUSTVILISH-PVQJCKRUSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 10 eMolecules 890951 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 11 IBM Patent System C6E7ADE2FA2591BA2165E24D79CAB4A7 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 11 IBM Patent System 7C618BA5EBFCE87D0A83E9AC7100C698 0 1 0 0 0 0 0 1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/i1D JPGQOUSTVILISH-MICDWDOJSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/i1D InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 11 IBM Patent System A5B81BD0452023CED4CDBE9ED156AF8F 0 1 0 0 1 1 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 JPGQOUSTVILISH-PVQJCKRUSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 14 FDA SRS VNU2UF1MBL 0 1 0 0 1 1 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1 JPGQOUSTVILISH-SFOWXEAESA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 15 SureChEMBL SCHEMBL61712 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 15 SureChEMBL SCHEMBL8667071 0 1 0 0 0 0 0 1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/i1D JPGQOUSTVILISH-MICDWDOJSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/i1D InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 15 SureChEMBL SCHEMBL4056349 0 1 0 0 1 1 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 JPGQOUSTVILISH-PVQJCKRUSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 17 PharmGKB PA449461 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 18 Human Metabolome Database HMDB0014373 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 21 PubChem: Thomson Pharma 15017403 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 21 PubChem: Thomson Pharma 16118530 0 1 0 0 1 1 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1 JPGQOUSTVILISH-SFOWXEAESA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 21 PubChem: Thomson Pharma 16008470 0 1 0 0 1 1 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 JPGQOUSTVILISH-PVQJCKRUSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 22 PubChem 3226 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 22 PubChem 11052326 0 1 0 0 1 1 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1 JPGQOUSTVILISH-SFOWXEAESA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 22 PubChem 12713314 0 1 0 0 0 0 0 1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/i1D JPGQOUSTVILISH-MICDWDOJSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/i1D InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 22 PubChem 12713313 0 1 0 0 0 0 0 1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/i1D,2D JPGQOUSTVILISH-QDNHWIQGSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/i1D,2D InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 22 PubChem 7059516 0 1 0 0 1 1 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 JPGQOUSTVILISH-PVQJCKRUSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 23 Mcule MCULE-8703579240 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 23 Mcule MCULE-1252663082 0 1 0 0 1 1 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 JPGQOUSTVILISH-PVQJCKRUSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 26 ACToR 13838-16-9 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 29 Nikkaji J3.127E 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 29 Nikkaji J712.929G 0 1 0 0 1 1 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1 JPGQOUSTVILISH-SFOWXEAESA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 29 Nikkaji J712.930K 0 1 0 0 1 1 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 JPGQOUSTVILISH-PVQJCKRUSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 32 EPA CompTox Dashboard DTXSID1020562 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 34 DrugCentral 1009 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1
...matches... 37 Brenda 93320 1 1 0 0 0 0 0 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H JPGQOUSTVILISH-UHFFFAOYSA-N InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H 1




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