4 Replies Latest reply: Feb 21, 2012 4:06 PM by de Moucheron Berengere RSS

    Need Help in the SIMLIES for PV27

    New User

      Dear Sir,

       

      We want to run the QSAR toolbox for the data prediction of one of our substance of interest. the CAS number is 12237-62-6 know as pigment violet 27. the SMILIES that we have come up with structure are as follows but when entered into toolbox it trate as Mixture and does not allowed to predict the data or even search for the correct analgue.

       

      SMILIES: CNc1ccc(cc1)[C+](c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Cu+].[Cu+].[Cu+]

       

      Please suggest us something.

       

      with best regards,

       

      Shrirang Bhoot,

      REACH Support, India