Hi,

You can examine this webpage: http://cact= us.nci.nih.gov/chemical/structure

You can submit a C= AS number and get the image.

<= span>Ciao,

Cina

http://indepe= ndent.academia.edu/CinaForoutanNejad

= From: S SC lcqsigi]~[hotmail.c= om <owner-chemistry###ccl.net>
Sent: Monday, 16 April 20= 12, 22:09
Subject: CCL= : CAS number to Chemdraw Molecular Structures

Se= nt to CCL by: "S SC" [lcqsigi/a\hotmail.com]
Dear all,

Is t= here a freeware that is able to convert CAS numbers into Chemdraw-like mole= cular structures.

That is I am looking for a software that can tran= slate CAS numbers into the chemical structures that are used in published p= apers (i.e., the 2D structures depicted by the pubchem database).

Th= anks,

-=3D This is automatically added to each message by th= e mailing script =3D-
To recover the email address of the author of the = message, please change
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--1540914927-2019580770-1334603675=:5289-- From owner-chemistry@ccl.net Mon Apr 16 16:54:01 2012 From: "Prashant Singh Rana psrana]|[gmail.com" To: CCL Subject: CCL: Optimize the molecular descriptor in QSAR Message-Id: <-46706-120416140510-13906-0NrimKqTNnRhLZi9CperXA[A]server.ccl.net> X-Original-From: Prashant Singh Rana Content-Type: multipart/alternative; boundary=f46d043d67ed4f011204bdcfa91b Date: Mon, 16 Apr 2012 23:35:03 +0530 MIME-Version: 1.0 Sent to CCL by: Prashant Singh Rana [psrana\a/gmail.com] --f46d043d67ed4f011204bdcfa91b Content-Type: text/plain; charset=UTF-8 Dear CCL subscribers 1. What are the tool you use to optimize the molecular descriptor in QSAR Study ? 2. What are the highly molecular descriptors are need to be optimize ? I want to use Evolutionary Algorithms to optimize the molecular descriptor in QSAR. Please Comment. -- Thanks & Regards Prashant --f46d043d67ed4f011204bdcfa91b Content-Type: text/html; charset=UTF-8
Dear CCL subscribers 1. What are the tool you use to optimize the molecular descriptor in QSAR Study ?

2. What are the highly molecular descriptors are need to be optimize ? I want to use Evolutionary Algorithms to optimize the molecular descriptor in QSAR. Please Comment. -- Thanks & Regards Prashant

--f46d043d67ed4f011204bdcfa91b-- From owner-chemistry@ccl.net Mon Apr 16 17:30:01 2012 From: "Wolf Ihlenfeldt wdi**xemistry.com" To: CCL Subject: CCL: CAS number to Chemdraw Molecular Structures Message-Id: <-46707-120416150652-2156-R0KHU4pzMwOlgk/OYlGfDA+/-server.ccl.net> X-Original-From: Wolf Ihlenfeldt Content-Type: multipart/alternative; boundary=20cf3079b826bfa2c104bdd0855b Date: Mon, 16 Apr 2012 21:06:41 +0200 MIME-Version: 1.0 Sent to CCL by: Wolf Ihlenfeldt [wdi[-]xemistry.com] --20cf3079b826bfa2c104bdd0855b Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Not freeware, but free for academic use: This can easily be scripted with the Cactvs Chemoinformatics Toolkit (www.xemistry.com/academic for academic versions). It automatically taps into the NCI resolver and CommonChemistry.org to decode the CAS numbers (this is not 100% reliable, though - CAS has made officially available only a rather small set of CAS numbers), and can directly write ChemDraw CDX or CDXML files. Here some commands interactively entered (for production you=E2=80=99d use = a script file): cactvs>ens create 162011-90-7 ens0 cactvs>ens get ens0 E_NAMESET 4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one 4-(4-mesylphenyl)-3-phenyl-5H-furan-2-one 186912-82-3 162011-90-7 Spectrum4_000631 MLS000759440 SMR000466331 Spectrum5_001598 CHEBI:8887 {Rofecoxib (JAN/USAN/INN)} KBio1_001709 {2(5H)-Furanone, 4-[4-(methyl-sulfonyl)phenyl]-3-phenyl-} {MK 0996} {MK 996} NSC720256 {Vioxx (trademark)} DivK1c_006765 NCI60_041175 NCGC00095118-01 KBio3_002825 BSPBio_002705 KBioSS_002348 {Vioxx (TN)} KBioGR_002345 KBioSS_000559 MK-0966 Spectrum2_000446 D00568 cMAP_000024 NCGC00095118-02 KBio3_002205 KBio2_002345 KBio2_004913 Spectrum3_001153 KBio2_007481 KBio2_000559 KBio2_003127 KBio2_005695 SpecPlus_000669 Spectrum_000119 KBioGR_001242 {2(5H)-Furanone, 4-(4-(methylsulfonyl)phenyl)-3-phenyl-} 3-Phenyl-4-(4-(methylsulfonyl)phenyl))-2(5H)-furanone 4-(4-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone {CCRIS 8967} Ceoxx {HSDB 7262} {MK 0966} {MK 966} MK0966 Vioxx KS-1107 SPBio_000492 {3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone} {4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone} {4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one} C07590 Rofecoxib LS-70511 MK-966 SPECTRUM1504235 cactvs>molfile write vioxx.cdx ens0 ens0 (this example writes file 'vioxx.cdx' by resolving the CAS number into a structure and a name set) On Mon, Apr 16, 2012 at 8:09 PM, S SC lcqsigi]~[hotmail.com < owner-chemistry[#]ccl.net> wrote: > > Sent to CCL by: "S SC" [lcqsigi/a\hotmail.com] > Dear all, > > Is there a freeware that is able to convert CAS numbers into Chemdraw-lik= e > molecular structures. > > That is I am looking for a software that can translate CAS numbers into > the chemical structures that are used in published papers (i.e., the 2D > structures depicted by the pubchem database). > > Thanks, > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Wolf-D. Ihlenfeldt - Xemistry GmbH - wdi[#]xemistry.com Phone: +49 6174 201455 - Fax +49 6174 209665 --- xemistry gmbh =E2=80=93 Gesch=C3=A4ftsf=C3=BChrer/Managing Director: Dr. W.= D. Ihlenfeldt Address: Hainholzweg 11, D-61462 K=C3=B6nigstein, Germany HR K=C3=B6nigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719 --20cf3079b826bfa2c104bdd0855b Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Not freeware, but free for academic use: This can easily be scripted wi= th the Cactvs Chemoinformatics Toolkit (www.xemistry.com/academic for academic versions). It automati= cally taps into the NCI resolver and CommonChemistry.org to decode the CAS = numbers (this is not 100% reliable, though - CAS has made officially availa= ble only a rather small set of CAS numbers), and can directly write ChemDra= w CDX or CDXML files.

Here some commands interactively entered (for production you=E2=80=99d = use a script file):

cactvs>ens create=C2=A0 162011-90-7
ens0cactvs>ens get ens0 E_NAMESET
4-(4-methylsulfonylphenyl)-3-phenyl-5= H-furan-2-one 4-(4-mesylphenyl)-3-phenyl-5H-furan-2-one 186912-82-3 162011-= 90-7 Spectrum4_000631 MLS000759440 SMR000466331 Spectrum5_001598 CHEBI:8887= {Rofecoxib (JAN/USAN/INN)} KBio1_001709 {2(5H)-Furanone, 4-[4-(methyl-sulf= onyl)phenyl]-3-phenyl-} {MK 0996} {MK 996} NSC720256 {Vioxx (trademark)} Di= vK1c_006765 NCI60_041175 NCGC00095118-01 KBio3_002825 BSPBio_002705 KBioSS_= 002348 {Vioxx (TN)} KBioGR_002345 KBioSS_000559 MK-0966 Spectrum2_000446 D0= 0568 cMAP_000024 NCGC00095118-02 KBio3_002205 KBio2_002345 KBio2_004913 Spe= ctrum3_001153 KBio2_007481 KBio2_000559 KBio2_003127 KBio2_005695 SpecPlus_= 000669 Spectrum_000119 KBioGR_001242 {2(5H)-Furanone, 4-(4-(methylsulfonyl)= phenyl)-3-phenyl-} 3-Phenyl-4-(4-(methylsulfonyl)phenyl))-2(5H)-furanone 4-= (4-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone {CCRIS 8967} Ceoxx {HSDB= 7262} {MK 0966} {MK 966} MK0966 Vioxx KS-1107 SPBio_000492 {3-phenyl-4-[4-= (methylsulfonyl)phenyl]-2(5H)-furanone} {4-[4-(methylsulfonyl)phenyl]-3-phe= nyl-2(5H)-furanone} {4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one} = C07590 Rofecoxib LS-70511 MK-966 SPECTRUM1504235
cactvs>molfile write vioxx.cdx ens0
ens0

(this example writes = file 'vioxx.cdx' by resolving the CAS number into a structure and a= name set)

On Mon, Apr 16, 2012 a= t 8:09 PM, S SC lcqsigi]~[hotmail.com <owner-chemis= try[#]ccl.net> wrote:

Sent to CCL by: "S =C2=A0SC" [lcqsigi/a\hotmail.com]
Dear all,

Is there a freeware that is able to convert CAS numbers into Chemdraw-like = molecular structures.

That is I am looking for a software that can translate CAS numbers into the= chemical structures that are used in published papers (i.e., the 2D struct= ures depicted by the pubchem database).

Thanks,

-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY[#]ccl.n= et or use:
=C2=A0 =C2=A0 =C2=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

E-mail to administrators: CHEM= ISTRY-REQUEST[#]ccl.net or use
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--
Wolf-D. Ihlenfeldt -=C2= =A0 Xemistry GmbH - w= di[#]xemistry.com
Phone: +49 6174 201455 - Fax +49 6174 209665
---<= br>xemistry gmbh =E2=80=93 Gesch=C3=A4ftsf=C3=BChrer/Managing Director: Dr.= W. D. Ihlenfeldt
Address: Hainholzweg 11, D-61462 K=C3=B6nigstein, Germany
HR K=C3=B6nigs= tein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719

--20cf3079b826bfa2c104bdd0855b-- From owner-chemistry@ccl.net Mon Apr 16 18:04:01 2012 From: "Prashant Singh Rana psrana^_^gmail.com" To: CCL Subject: CCL: Optimization of molecular descriptor in QSAR Message-Id: <-46708-120416155403-4401-azcuK23BjsV93kyyAJzZMw * server.ccl.net> X-Original-From: "Prashant Singh Rana" Date: Mon, 16 Apr 2012 15:54:01 -0400 Sent to CCL by: "Prashant Singh Rana" [psrana(-)gmail.com] Dear CCL subscribers 1. What are the tool you use to optimize the molecular descriptor in QSAR Study ? 2. What are the highly molecular descriptors are need to be optimize ? I want to use Evolutionary Algorithms to optimize the molecular descriptor in QSAR. Please Comment. -- Thanks & Regards Prashant From owner-chemistry@ccl.net Mon Apr 16 18:39:01 2012 From: "Need47 need47..gmail.com" To: CCL Subject: CCL: CAS number to Chemdraw Molecular Structures Message-Id: <-46709-120416163535-32044-jlsBqsrksjwoQqzdwmEt4Q.:.server.ccl.net> X-Original-From: Need47 Content-Type: multipart/alternative; boundary=20cf307f3212da3c8004bdd1c1a3 Date: Mon, 16 Apr 2012 16:35:04 -0400 MIME-Version: 1.0 Sent to CCL by: Need47 [need47(0)gmail.com] --20cf307f3212da3c8004bdd1c1a3 Content-Type: text/plain; charset=ISO-8859-1 Hi, Not sure whether this would help by looking up CAS via the PubChem database: Given a CAS number, say 205692-63-3 Step 1: look up the compound identifier (CID) in the Compound database of the PubChem using http://eutils.ncbi.nlm.nih.gov/entrez/eutils/esearch.fcgi?db=pccompound&term=205692-63-3 . This would return an XML file (which is simple to parse) that contains the CID ( 5245728 in this case) if there was a successful retrieval. Step 2: with a single CID or a list of CIDs, you can use the Download tool ( http://pubchem.ncbi.nlm.nih.gov/pc_fetch/pc_fetch.cgi) provided at PubChem to get various structure formats such as SDF at SMILES Step 3: write a script to batch it up. >Tiejun On Mon, Apr 16, 2012 at 2:09 PM, S SC lcqsigi]~[hotmail.com < owner-chemistry()ccl.net> wrote: > > Sent to CCL by: "S SC" [lcqsigi/a\hotmail.com] > Dear all, > > Is there a freeware that is able to convert CAS numbers into Chemdraw-like > molecular structures. > > That is I am looking for a software that can translate CAS numbers into > the chemical structures that are used in published papers (i.e., the 2D > structures depicted by the pubchem database). > > Thanks,> > > --20cf307f3212da3c8004bdd1c1a3 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi,

Not sure whether this would help by looking up= CAS via the PubChem database:

Given a CAS number, say= =A0205692-63-3

Step 1: look up the compound identi= fier (CID) in the Compound database of the PubChem using=A0 http://eutils.ncbi.nlm.nih.gov/entrez/eut= ils/esearch.fcgi?db=3Dpccompound&term=3D205692-63-3=A0. This would = return an XML file (which is simple to parse) that contains the CID ( 5245728=A0 in t= his case) if there was a successful=A0retrieval.

S= tep 2: with a single CID or a list of CIDs, you can use the Download tool (= http://pu= bchem.ncbi.nlm.nih.gov/pc_fetch/pc_fetch.cgi) provided at PubChem to ge= t various structure formats such as SDF at SMILES

Step 3: write a script to batch it up.

>Tiejun

=

On Mon, Apr 16, 2012 at 2:09 PM, S SC l= cqsigi]~[hotmail.com &= lt;owner-chemistry()ccl.net&g= t; wrote:

Sent to CCL by: "S =A0SC" [lcqsigi/a\hotmail.com]
Dear all,

Is there a freeware that is able to convert CAS numbers into Chemdraw-like = molecular structures.

That is I am looking for a software that can translate CAS numbers into the= chemical structures that are used in published papers (i.e., the 2D struct= ures depicted by the pubchem database).

Thanks,

-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY()ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST()ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

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Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

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=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

--20cf307f3212da3c8004bdd1c1a3-- From owner-chemistry@ccl.net Mon Apr 16 19:38:02 2012 From: "Dave Winkler Dave.Winkler..csiro.au" To: CCL Subject: CCL: Optimize the molecular descriptor in QSAR Message-Id: <-46710-120416193119-17382-PsmWsDb8/FQBJ7qx4xubmw:+:server.ccl.net> X-Original-From: Dave Winkler Content-Type: multipart/alternative; boundary="Apple-Mail-130--170927567" Date: Tue, 17 Apr 2012 09:22:37 +1000 MIME-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Dave Winkler [Dave.Winkler::csiro.au] --Apple-Mail-130--170927567 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="windows-1252" See comments below Prof. Dave Winkler Team Leader Materials Science & Engineering Bayview Ave, Clayton 3169 Bag 10 Clayton South MDC 3169 Phone: +61 3 9545 2477 On 17/04/2012, at 4:05 AM, Prashant Singh Rana psrana]|[gmail.com wrote: > Dear CCL subscribers >=20 > 1. What are the tool you use to optimize the molecular descriptor in = QSAR Study ? A very efficient Bayesian method using and expectation maximisation (see = QSAR Comb Sci 2009 28, 1092 =96 1097 and 28, 645-653 >=20 > 2. What are the highly molecular descriptors are need to be optimize ? This method allows you to take a very large pool of descriptors eg from = DRAGON, VolSurf, Adriana etc and optimally select the most relevant ones = for the problem. >=20 > I want to use Evolutionary Algorithms to optimize the molecular = descriptor in QSAR. I'm not convinced that some evolutionary selection methods are not just = fast ways to generate chance correlations (See Topliss' papers in J Med = Chem). It is very important that subsets of descriptors are chosen = appropriately from a larger pool or spurious models can result. These issues and common QSAR mistakes have been discussed in a recent = Chem Rev paper (Le et al. Chem Rev 2012 ASAP) >=20 > Please Comment. >=20 >=20 > --=20 > Thanks & Regards > Prashant >=20 --Apple-Mail-130--170927567 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="windows-1252" See = comments below

Prof. Dave = Winkler
Team Leader
Materials Science & Engineering
Bayview = Ave, Clayton 3169
Bag 10 Clayton South MDC 3169
Phone: +61 3 9545 = 2477

On 17/04/2012, at 4:05 AM, Prashant Singh Rana = psrana]|[gmail.com wrote:

Dear CCL = subscribers 1. What are the tool you use to optimize the molecular descriptor in = QSAR Study ?
A very efficient Bayesian = method using and expectation maximisation (see QSAR Comb Sci = 2009 28, 1092 =96 1097 and 28, 645-653

2. What are = the highly molecular descriptors are need to be optimize ?
This method allows you to take a very large = pool of descriptors eg from DRAGON, VolSurf, Adriana etc and optimally = select the most relevant ones for the problem.
= I want to use Evolutionary Algorithms to optimize the molecular = descriptor in QSAR.
I'm not convinced that some evolutionary = selection methods are not just fast ways to generate chance correlations = (See Topliss' papers in J Med Chem). It is very important that = subsets of descriptors are chosen appropriately from a larger pool or = spurious models can result.

These issues and = common QSAR mistakes have been discussed in a recent Chem Rev paper (Le = et al. Chem Rev 2012 ASAP)
Please Comment. --=20 Thanks & Regards Prashant

= --Apple-Mail-130--170927567--