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Topic: Getting SMILES from CAS number  (Read 10364 times)

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Offline hpskalra

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Getting SMILES from CAS number
« 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
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Offline discodermolide

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Re: Getting SMILES from CAS number
« Reply #1 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.
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Offline hpskalra

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SMILES codes
« Reply #2 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
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Offline Archer

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Re: SMILES codes
« Reply #3 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?
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Offline Archer

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Re: SMILES codes
« Reply #4 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.
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Offline Borek

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Re: SMILES codes
« Reply #5 on: August 24, 2013, 03:34:26 AM »
Even our short SMILES tutorial can be enough for these compounds.
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Offline Mitch

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Re: Getting SMILES from CAS number
« Reply #6 on: August 24, 2013, 01:55:22 PM »
Going to try to make coumarin with smiles

c1ccccc1
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Offline Mitch

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Re: Getting SMILES from CAS number
« Reply #7 on: August 24, 2013, 01:57:00 PM »
c1c2cccc1cccc2
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Offline Borek

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Re: Getting SMILES from CAS number
« Reply #8 on: August 24, 2013, 02:22:49 PM »
c1ccc2c(c1)ccc(=O)o2
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Offline Yggdrasil

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Re: Getting SMILES from CAS number
« Reply #9 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/
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Offline sjb

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Re: Getting SMILES from CAS number
« Reply #10 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)
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Offline Borek

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Re: Getting SMILES from CAS number
« Reply #11 on: August 24, 2013, 03:33:14 PM »
Oops.
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