November 26, 2024, 11:57:17 PM
Forum Rules: Read This Before Posting


« previous next »
Pages: [1]   Go Down

Topic: Getting SMILES from CAS number  (Read 10848 times)

0 Members and 2 Guests are viewing this topic.

Offline hpskalra

  • Very New Member
  • *
  • Posts: 2
  • Mole Snacks: +0/-2
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
Logged

Offline discodermolide

  • Chemist
  • Sr. Member
  • *
  • Posts: 5038
  • Mole Snacks: +405/-70
  • Gender: Male
    • My research history
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.
Logged
Development Chemists do it on Scale, Research Chemists just do it!
My Research History

Offline hpskalra

  • Very New Member
  • *
  • Posts: 2
  • Mole Snacks: +0/-2
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
Logged

Offline Archer

  • Chemist
  • Sr. Member
  • *
  • Posts: 1001
  • Mole Snacks: +85/-20
  • Gender: Male
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?
Logged
“ I love him. He's hops. He's barley. He's protein. He's a meal. ”

Denis Leary.

Offline Archer

  • Chemist
  • Sr. Member
  • *
  • Posts: 1001
  • Mole Snacks: +85/-20
  • Gender: Male
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.
Logged
“ I love him. He's hops. He's barley. He's protein. He's a meal. ”

Denis Leary.

Offline Borek

  • Mr. pH
  • Administrator
  • Deity Member
  • *
  • Posts: 27862
  • Mole Snacks: +1813/-412
  • Gender: Male
  • I am known to be occasionally wrong.
    • Chembuddy
Re: SMILES codes
« Reply #5 on: August 24, 2013, 03:34:26 AM »
Even our short SMILES tutorial can be enough for these compounds.
Logged
ChemBuddy chemical calculators - stoichiometry, pH, concentration, buffer preparation, titrations.info

Offline Mitch

  • General Chemist
  • Administrator
  • Sr. Member
  • *
  • Posts: 5298
  • Mole Snacks: +376/-3
  • Gender: Male
  • "I bring you peace." -Mr. Burns
    • Chemistry Blog
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
Logged
Most Common Suggestions I Make on the Forums.
1. Start by writing a balanced chemical equation.
2. Don't confuse thermodynamic stability with chemical reactivity.
3. Forum Supports LaTex

Offline Mitch

  • General Chemist
  • Administrator
  • Sr. Member
  • *
  • Posts: 5298
  • Mole Snacks: +376/-3
  • Gender: Male
  • "I bring you peace." -Mr. Burns
    • Chemistry Blog
Re: Getting SMILES from CAS number
« Reply #7 on: August 24, 2013, 01:57:00 PM »
c1c2cccc1cccc2
Logged
Most Common Suggestions I Make on the Forums.
1. Start by writing a balanced chemical equation.
2. Don't confuse thermodynamic stability with chemical reactivity.
3. Forum Supports LaTex

Offline Borek

  • Mr. pH
  • Administrator
  • Deity Member
  • *
  • Posts: 27862
  • Mole Snacks: +1813/-412
  • Gender: Male
  • I am known to be occasionally wrong.
    • Chembuddy
Re: Getting SMILES from CAS number
« Reply #8 on: August 24, 2013, 02:22:49 PM »
c1ccc2c(c1)ccc(=O)o2
Logged
ChemBuddy chemical calculators - stoichiometry, pH, concentration, buffer preparation, titrations.info

Offline Yggdrasil

  • Retired Staff
  • Sr. Member
  • *
  • Posts: 3215
  • Mole Snacks: +485/-21
  • Gender: Male
  • Physical Biochemist
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/
Logged

Offline sjb

  • Global Moderator
  • Sr. Member
  • ***
  • Posts: 3653
  • Mole Snacks: +222/-42
  • Gender: Male
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)
Logged

Offline Borek

  • Mr. pH
  • Administrator
  • Deity Member
  • *
  • Posts: 27862
  • Mole Snacks: +1813/-412
  • Gender: Male
  • I am known to be occasionally wrong.
    • Chembuddy
Re: Getting SMILES from CAS number
« Reply #11 on: August 24, 2013, 03:33:14 PM »
Oops.
Logged
ChemBuddy chemical calculators - stoichiometry, pH, concentration, buffer preparation, titrations.info
Pages: [1]   Go Up
« previous next »
Sponsored Links