From owner-chemistry -x- at -x- ccl.net Fri Oct 28 14:35:00 2011
From: "Dr M Karthikeyan karthincl-.-gmail.com" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL: CAS number to 3D XYZ
Message-Id: <-45767-111028113808-20527-lNRRgAoSyrTgHw28gOE41w ~ server.ccl.net>
X-Original-From: Dr M Karthikeyan <karthincl===gmail.com>
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Date: Fri, 28 Oct 2011 21:05:28 +0530
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Sent to CCL by: Dr M Karthikeyan [karthincl()gmail.com]
Unfortunately the direct answer to your question is NO.
There is no software available other than Scifinder to fetch 2D/3D of 
molecules from their databases.

Only way to get CAS number into 3D structure is to search  through
SCIFINDER (Windows/Linux/Web) subscription

Look up for CASRN to Structure (some of the cas numbers are assigned for 
mixtures , compositions etc.,)
a) Get the image or 2d structure
b) use tools of scifinder or Chemaxon MarvinView to create 3D (optimized 
/ rapid) structure.

CAS RN to Structure tools not yet available for free.

e.g., for example CASRN for dyes
548-62-9    C.I. Basic Violet 3 with  0.1% of Michler's ketone
91315-45-6    C.I. Pigment White 25
91432-92-7    C.I. Solvent Red 96
915026-98-1    C.I. Reactive Red 264
916900-16-8    C.I. Disperse Blue 183:1
99549-42-5    C.I. Fluorescent Brightener 263

CASRN for mixtures..
Tail gas (petroleum), gas recovery plant deethanizer    68308-05-4
Fuel gases, refinery    68308-27-0
Alkanes, C1-2    68475-57-0
Alkanes, C2-3    68475-58-1
Alkanes, C3-4    68475-59-2
Alkanes, C4-5    68475-60-5

Wish you goodluck
M.Karthikeyan
moltable (dot) ncl (dot) res (dot) in

On 10/28/2011 6:53 PM, S P lcqsigi : hotmail.com wrote:
> Sent to CCL by: "S  P" [lcqsigi..hotmail.com]
> Dear CCL,
>
> Is there any unix/linux tool that can take a CAS number of a given molecular structure and convert it into a 3D-xyz coordinates representation?
>
> Thanks,>
>
> .
>