Chemical Forums

Chemistry Forums for Students => Organic Chemistry Forum => Topic started by: hpskalra on August 24, 2013, 01:24:16 AM

Title: Getting SMILES from CAS number
Post by: hpskalra on August 24, 2013, 01:24:16 AM
Dear all,
Kindly provide info on online systems that help generate SMILES codes from CAS numbers. Reference to experts in this field would also be welcome.
thanks in anticipation.
hpskalra
Title: Re: Getting SMILES from CAS number
Post by: discodermolide on August 24, 2013, 01:26:36 AM
I do not think this is doable as CAS numbers do not have anything to do with the structure and contain no structural information.
Title: SMILES codes
Post by: hpskalra on August 24, 2013, 01:55:33 AM
dear all
can anyone help me with preparing SMILES code for following two compounds

(a) 7-hydroxy-3-methyl-4-phenyl coumarin;
(b) 4-(2-phenylethyl)-7-hydroxy coumarin

hpskalra
Title: Re: SMILES codes
Post by: Archer on August 24, 2013, 01:59:30 AM

Forum rules state that you must have at least attempted the problem.

 http://www.chemicalforums.com/index.php?topic=65859.0

See above link for details.

 Can you draw the structures for us first please?
Title: Re: SMILES codes
Post by: Archer on August 24, 2013, 02:08:52 AM
http://www.ics.uci.edu/~dock/manuals/DaylightTheoryManual/theory.smiles.html

This will provide advice on SMILES generation once you have the structures.
Title: Re: SMILES codes
Post by: Borek on August 24, 2013, 03:34:26 AM
Even our short SMILES tutorial (http://www.chemicalforums.com/index.php?topic=59314.msg230001#msg230001) can be enough for these compounds.
Title: Re: Getting SMILES from CAS number
Post by: Mitch on August 24, 2013, 01:55:22 PM
Going to try to make coumarin with smiles

c1ccccc1
Title: Re: Getting SMILES from CAS number
Post by: Mitch on August 24, 2013, 01:57:00 PM
c1c2cccc1cccc2
Title: Re: Getting SMILES from CAS number
Post by: Borek on August 24, 2013, 02:22:49 PM
c1ccc2c(c1)ccc(=O)o2
Title: Re: Getting SMILES from CAS number
Post by: Yggdrasil on August 24, 2013, 02:34:25 PM
There are various databases you can search by compound name or CAS number that will provide the SMILES code for your compound:

http://pubchem.ncbi.nlm.nih.gov/
http://www.chemspider.com/
Title: Re: Getting SMILES from CAS number
Post by: sjb on August 24, 2013, 03:18:39 PM
Quote from: Borek on August 24, 2013, 02:22:49 PM
c1ccc2c(c1)ccc(=O)o2

Texas carbon ? :)

c1ccc2c(c1)C=CC(=O)o2

(ironically, what you have entered is what Accelrys Draw gives too. May be a bug)
Title: Re: Getting SMILES from CAS number
Post by: Borek on August 24, 2013, 03:33:14 PM
Oops.