CCL: CAS number to Chemdraw Molecular Structures

[Wolf Ihlenfeldt <wdi++xemistry.com>]

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 youâd use a
 script file):

cactvs>ens createÂ
 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 ÂSC" [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,



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