Figure 3 : Inconsistency in the heavy atom connectivity layer.

From: Automated evaluation of consistency within the PubChem Compound database

Figure 3

ALATIS generated standard InChI strings for 3D structures in PubChem, and by comparing these InChI strings with the deposited InChI strings in the database, we identified compounds whose connectivity layers did not match. This figure shows an example of such a discrepancy for PubChem CID 12300268. (a) Representation of the deposited 3D structure for the entry. (b) Representation from the deposited InChI string. We note that the covalent bonds are different between the two structures. The standard InChI string of the archived 3D structure: InChI = 1 S/C26H26/c1-2-20-4-3-19(1)9-13-23-17-26-16-12-22-7-5-21(6-8-22)11-15-25(23)18-24(26)14-10-20/h1-8,17-18 H,9-16H2, and the deposited InChI string: InChI = 1 S/C26H26/c1-2-20-4-3-19(1)9-13-23-17-24(14-10-20)26-16-12-22-7-5-21(6-8-22)11-15-25(23)18-26/h1-8,17-18 H,9-16H2. The bold-font InChI layers indicate the discrepancies between the connectivity of heavy atoms in the two InChI strings.