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,



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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

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