CrystalEye links in Chemspider

I have agreed to review the CrystalEye data in Chemspider and before reading this post you should read the background carefully ( CrystalEye and Chemspider). The main points are that Crystaleye was not designed to be redistributable and that the method that we were asked to use (InChI/URL/SDFile) leads to massive semantic loss and possible corruption. I have also undertaken to give an objective review and to make no judgments. This post will not endorse or criticize Chemspider per se.
I do not vouch for the accuracy of information in this post. I believe that what Chemspider had access to was connectionTable-URL pairs. It is possible to use these to download more information from our site if required.
I also stress very strongly that CrystalEye is a crystallographic site and that the relation of crystallography to chemistry is non-trivial.
I shall also assume that the CrystalEye collection in Chemspider might be discovered by someone who was not familar with the organisation and motive of the site.
So to report…After a few minutes I found the collection of CrystalEye under (this link) – I hope it is the correct place to start. It links through to a page describing CrystalEye with further links to our homepage. It describes us as:

Contributor Classification:	Physical Properties (including SAR/QSAR databases) Information Aggregators
Image File: Organizational logo, personal photo or avatar, up to 50K in size. It will be shown on publicly accessible data source web page.
Is approved (active)?:	Yes

I do not know what “approved” means but it does not imply endorsement or approval by ourselves. (This is a general point for all aggregrators).
The page starts with the heading (This may cause problems for some readers’ browsers as it is wide):
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1 2 3 4 5 6 7 8 9 10 …
ID	Structure	Empirical Formula	Molecular Weight	Monoisotopic Mass, Da	LogP	ACD/LogD (pH 5.5)	ACD/LogD (pH 7.4)
116	load save zoom jmol	C4H9NO2	103.1198	103.063329	ACD/LogP: -0.64 XLogP: -0.70 ALOGPS: -2.99	-3.15	-3.14

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I interpret this to mean that there are about 25000-30000 entries from CE which have been put into Chemspider. I do not know the exact number as CS can have multiple links.
The only information in this table that came from CE is the connection table (but not the depiction) and jmol/”cell” – see below. The ID is a Chemspider ID, not a CE link. The other columns are presumably generated by a program. There is nothing on the page to indicate what they mean. The average crystallographer visiting the site might conclude this had nothing to do with crystallography and leave at this stage (there is no link to CrystalEye from this page). I assume the data are computed LogP which is outside most crystallographers’ daily experience or requirements. I make no judgment on whether they are generally useful.
The “Structure” cell contained 4 links. I cannot depict them on this blog – you will have to click. The “jmol” (sic) linked to a page with 3 links “2D” “3D” and “Cell”. Jmol (sic) is a 3D program and should not be used for 2D diagrams. The 3D link did not work in Firefox 2. In IE it appeared to create a molecule in real time, without reference to the crystallography. This is very seriously misleading as a user of a crystallographic resource would expect the molecular structure displayed to be the one in the crystal. The “cell” resource brought up Jmol and displayed the same cell information as on our site. The molecule was depicted with a spurious bond – I do not know whether this is an artefact of the crystallography or Chemspider.
The link “116” takes the reader to a page which combines all the information for this compound (GABA). In this case, but not others, there is probably agreement about its identity. I will attempt to copy salient points:
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2D 3D Cell load save zoom	ChemSpider ID: 116 Empirical Formula: C4H9NO2 Molecular Weight: 103.1198 Nominal Mass: 103 Da Average Mass: 103.1198 Da Monoisotopic Mass: 103.063329 Da	Quick Links: Permalink Similar Isomers
Systematic Name:	4-aminobutanoic acid
SMILES:	O=C(O)CCCN
InChI:	InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
InChIKey:	BTCSSZJGUNDROE–UHFFFAOYAC

Gamma-aminobutyric acid (GABA) is an amino acid and the chief inhibitory neurotransmitter in the mammalian central nervous system. As such, GABA plays an important role in regulating neuronal [snipped, PMR]
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The SMILES and InChI are presumably either used as the primary link for this page or computed. They are not taken from the CrystalEye site (which provides both). I do not know whether they have been verified against our site. Lower down we find:
CrystalEyeLink to Record
which does what it says – links to a page on the CE site. Some people will find the linkage of the textual information on Gaba and the links to the crystal structure useful.
Lower down the page we find:
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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

A2129_SIG​MA

A5835_SIG​MA

A7463_SIG​MA

AI3-26812

C00334

CCRIS 3721

CHEBI:168​65

D00058

DF 468

DivK1c_00​0616

More…

EPA Pesti​cide Chem​ical Code​ 030802

EU-0100005

KBio1_000​616

KBio2_000​429

KBio2_002​997

KBio2_005​565

KBio3_002​190

KBioGR_00​1297

KBioSS_00​0429

Lopac-A-2​129

MLS000028​505

NCGC00015​043-01

NCGC00024​546-01

nchembio.​78-comp12

NINDS_000​616

NSC 27418

NSC27418

NSC32044

NSC45460

NSC51295

SMR000058​285

SPBio_000​996

Spectrum_​000049

Spectrum2​_001208

Spectrum3​_001385

Spectrum4​_000809

Tocris-03​44

ZINC01532​620

Less…

Predicted Properties

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PMR: I will have more to say on names and synonyms later but for those here I have no particular comment.
Readers should make their own judgment about the value of predicted properties. They should note that GABA is a solid at room temperature and so the concept of surface tension and several other properties is irrelevant. I do not know whether the other properties refer to the solid or liquid states but personally I would not use them for anything. I also observe that a machine reading this page (and even some humans) could easily not notice that the properties were not observed.
In general – apart from the prediction of properties – the aggregation provided for this compound is probably useful to many people though probably not for mainstream crystallographers. It does, however, require a great deal of expert judgment to determine what properties are useful and which are seriously misleading. I would not, for example, recommend its use in undergraduate teaching.
I shall comment on two other entries later and in any case it’s a good point to break as this blog struggles with cut and paste.