User f50dadc210
18-07-2012 16:48:32
I got this compoud from NCBI, http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?q=all&cid=46849825#ec
The smiles is CC[N+](CC)(CC)CC.C(#N)[C@@]12C3=C4C5=C6[C-]3C7(C8=C1C9=C1C2=C2[C@@]4(C3=C4[C@@]5(C5=C%10[C@@]6(C6=C%11C%10=C%10C%12=C%13C%11=C%11C%14=C%13C%13=C%15C%16=C%17C%13=C%12C%12=C%10C5=C4C4=C5C3=C2C2=C1C(=C%16C2=C5C%17=C%124)C1=C9C(=C8C%11=C67)C%14=C%151)C#N)C#N)C#N)C#N
It seems that Jchem cannot load this SMILES. I guess there is infinite loop in the loading, because it is asking more and more memory until it reach my computer limit(6GB in private working set of this process).
I am using .net version of 5.10.0.385 JChem. It is not .net specific issue. I pasted this SMILES into http://www.chemaxon.com/marvin/sketch/index.php. I got a blank applet area.
I only captured one SMILEs,but from my log file, I can tell there are many other smiles which throws outof memory exception .
Thanks
Bin