Figure 6 : Inconsistency in compound chirality.

From: Automated evaluation of consistency within the PubChem Compound database

Figure 6

Example from PubChem CID 130156427. (a) Deposited 3D structure of the compound. (b) Structure generated from the deposited InChI string. The wavy bond in (b) indicates an ambiguous bond chirality. This is because the archived InChI string for this compound “InChI = 1 S/C25H30N2O6/c1-25(2,3)33-24(30)27-21(22(28)31-4)13-14-26-23(29)32-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21 H,13-15H2,1-4H3,(H,26,29)(H,27,30)” lacks the necessary stereochemistry layer (“/t”). This InChI layer can be found in the standard InChI string reported by ALATIS: “InChI = 1 S/C25H30N2O6/c1-25(2,3)33-24(30)27-21(22(28)31-4)13-14-26-23(29)32-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21 H,13-15H2,1-4H3,(H,26,29)(H,27,30)/t21-/m0/s1.”