<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi John,<div><br><div>If you download the leads-now (subset 21) for the "usual" molecules you will find ZINC00403313 listed in 21_p0.0.mol2 file downloaded from the script. If you use the Search on the website and enter the zinc id, the results show that there is only a ref molecule available for download.</div><div><br></div><div>Here's the result:</div><div><br></div><div><br></div><div><br></div><div><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 16px; "><table width="700" style="border-collapse: collapse; "><tbody><tr><td><form method="POST" action="http://zinc.docking.org/srchdb.pl" style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; padding-top: 0px; padding-right: 0px; padding-bottom: 0px; padding-left: 0px; list-style-type: none; list-style-position: initial; list-style-image: initial; font-family: arial, sans-serif; font-size: 16px; "><b>Download:</b> <input type="SUBMIT" name="SMILES" value="SMILES"> <input type="SUBMIT" name="MOL2" value="MOL2"> <input type="SUBMIT" name="SDF" value="SDF"> <input type="SUBMIT" name="Flexibase" value="Flexibase"> <input type="CHECKBOX" name="detail" onclick="form.submit();"> Show Detail?</form></td></tr></tbody></table><table cellspacing="1" border="1" width="700" style="border-collapse: collapse; position: static; z-index: auto; "><tbody><tr><th>ZINC ID<br></th><th>Supplier information; Representations<br>Properties:<font size="-1">xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB</font><br>Annotations; Similarity</th><th>Structure<br><font size="-1"><br>Click for quick 3D display</font></th></tr><tr><td align="CENTER"><a href="http://zinc.docking.org/srchdb.pl?zinc=403313">403313</a><br> <br>#1<br><a href="http://zinc.docking.org/cgi-bin/flag.pl?00403313"><img border="0" style="border-top-style: none; border-right-style: none; border-bottom-style: none; border-left-style: none; border-width: initial; border-color: initial; margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; padding-top: 0px; padding-right: 0px; padding-bottom: 0px; padding-left: 0px; " height="20" width="24" src="cid:F28456DD-5EEC-42BB-82FF-CAE8BD4F6E65@sbc.anl.gov"></a><a href="http://wiki.compbio.ucsf.edu/wiki/index.php/ZINC:403313"><img border="0" style="border-top-style: none; border-right-style: none; border-bottom-style: none; border-left-style: none; border-width: initial; border-color: initial; margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; padding-top: 0px; padding-right: 0px; padding-bottom: 0px; padding-left: 0px; " height="14" width="24" src="cid:78977FDD-67D4-4926-8EC5-E7830F5E20CA@sbc.anl.gov"></a><a href="http://zinc.docking.org/srchdb.pl?smi=c1ccc(cc1)S(%3DO)(%3DO)%5BC%40%40H%5D2CC(%3DO)N2%2080&timeout=1"><img border="0" style="border-top-style: none; border-right-style: none; border-bottom-style: none; border-left-style: none; border-width: initial; border-color: initial; margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; padding-top: 0px; padding-right: 0px; padding-bottom: 0px; padding-left: 0px; " height="25" width="48" src="cid:B9D42344-DC0D-4E81-A569-9AA17598E080@sbc.anl.gov"></a><a href="http://sea.docking.org/search/lookup.php?reference=mddr_full&sub_id=403313&smiles=c1ccc(cc1)S(%3DO)(%3DO)%5BC%40%40H%5D2CC(%3DO)N2"><img border="0" style="border-top-style: none; border-right-style: none; border-bottom-style: none; border-left-style: none; border-width: initial; border-color: initial; margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; padding-top: 0px; padding-right: 0px; padding-bottom: 0px; padding-left: 0px; " height="19" width="69" src="cid:222C87BB-3773-4DA1-A770-A8E4DF90D3D9@sbc.anl.gov"></a><div><br class="webkit-block-placeholder"></div></td><td><a href="http://www.aurora-feinchemie.com/">Aurora Feinchemie</a><a href="http://zinc.docking.org/srchdb.pl?vendors=160">:</a><font size="-1"> <a href="http://www.aurora-feinchemie.com/search.php?mode=searchname&searchtext=kasf-120716">kasf-120716</a><br></font><a href="http://pubchem.ncbi.nlm.nih.gov/">PubChem</a><a href="http://zinc.docking.org/srchdb.pl?vendors=122">:</a><font size="-1"> <a href="http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=4589027">4589027</a></font><br>ref: <a href="http://zinc.docking.org/fget.pl?z=24910001&f=m&l=0">mol2</a>, <a href="http://zinc.docking.org/fget.pl?z=24910001&f=d&l=0">SDF</a>, <a href="http://zinc.docking.org/fget.pl?z=24910001&f=s&l=0">SMILES</a>, <a href="http://zinc.docking.org/fget.pl?z=24910001&f=h&l=0">flexibase</a><br>0.02,-0.86,-15.47,1,4,0, 211.242, 2 <br></td><td><a href="http://zinc.docking.org/show3d3.shtml?id=24910001"><img border="0" style="border-top-style: none; border-right-style: none; border-bottom-style: none; border-left-style: none; border-width: initial; border-color: initial; margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; padding-top: 0px; padding-right: 0px; padding-bottom: 0px; padding-left: 0px; " height="160" width="244" src="cid:B5A88FCB-DB18-4958-88B2-E5C76BAAC955@sbc.anl.gov"></a><br><br></td></tr></tbody></table></span></div><div><br></div><div>In general, should there be at least 1 usual molecule for every reference molecule? I find that this is not the case from my downloaded sets and am wondering if there is a reason for this. </div><div><br></div><div>Thanks,</div><div>Andrew</div></div></body></html>