How calculate the molecule ?(cxcalc and standardize)

User f71f7fbc20

16-11-2011 13:34:02

i want to cxcalc the molecule with marvin 5.30.  but the marvin warning:


Calculation warnings:


1       charge: Calculation result is not defined for query molecules.
1       atompol: Calculation result is not defined for query molecules.


 


the molecule :(smiles)


NNC(=O)CNC(=O)\C=N\#N  


O=C1NC(=O)\C(=N/#N)\C=N1


NC(=O)CNC(=O)\C=N\#N  


CCCCN(CC(O)C1=C\C(=N/#N)\C(=O)C=C1)N=O  


why themarvin can not identify  "#" ?


Thanks for you answer!!!

ChemAxon d76e6e95eb

17-11-2011 07:50:34

C=N#N systems are straight, the \# symbol is invalid in molecules (backslash means cis/trans stereo), so the structures are interpreted as queries.


Please remove backslashes an those will work:


NNC(=O)CNC(=O)C=N#N


O=C1NC(=O)C(=N#N)\C=N1


NC(=O)CNC(=O)C=N#N


CCCCN(CC(O)C1=CC(=N#N)\C(=O)C=C1)N=O


 


Which program generated your SMILES strings?