ChemAxon Forum Archive » Storage & search: Instant JChem

Query

User 247c00dc1d

23-03-2012 12:59:18

 


Hello,


Please, help me with the search, detailes are in the attachment.


I need find a compounds in which one aromatic or heteroaromatic ring contains a methyl group or a halogen, compounds in which these groups are present but not in the same ring with sulfochloride group but in  the other aromatic ring should not be found.


Igor,


Thanks!


 

ChemAxon 60ee1f1328

26-03-2012 16:20:16

Hi Igor,


 


We have been attempting to generally replicate your observations and so far have been unsuccessful.


Could you please provide the version information from Instant JChem using help -> about.


Of the 9 molecules you posted in your nice diagram we would like to understand how many are return from a SSS using your specified R group query. We are suspect you will see all 9 return according to your report when in fact you only expect 6 to return - can you confirm these numbers are the actual real case ?


Also which structures table type did you use ? (There are currently 5 choices available)


 


Thanks,


 


Daniel.

User 247c00dc1d

27-03-2012 11:00:37



Hello!

 the fact that I have drawn a hypothetical inquiry that will lead to the results given on the right, of course that the request does not lead to any results, because the request contained an error.


Instant JChem Version: 5.9.0 (build: 201203081907-180776)

JChem Version: 5.9.0

JChem Table Version: 5080100

Marvin Version: 5.9.0 (build date: 2012-03-02)

Java: 1.6.0_26; Java HotSpot(TM) 64-Bit Server VM 20.1-b02

System: Windows XP version 5.2 running on amd64; Cp1251; ru_RU (instantjchem)

NetBeans build: 110214-aec102d89c78

Userdir: C:\Documents and Settings\Administrator.1-018-IGORLAB\Application Data\.instantjchem\ijc_5_8

Java Web Start: No

Plugins:

    chemaxon.ijc.updatecenter [5.9 201203081907-180776]

    chemaxon.jchem/1 [5.9 201203081907-180776]

    com.codehaus.groovy [1.8.4.1 201203192318-182844]

    com.compositesw.jdbc/1 [5.1.0 201201210128-169055]

    com.google.common.guava [8.0 201201210128-169055]

    com.im.commons [5.9 201203081907-180776]

    com.im.commons.db [5.9 201203081907-180776]

    com.im.commons.db.test [5.9 201203081907-180776]

    com.im.commons.nbcommons [5.9 201203081907-180776]

    com.im.commons.ui [5.9 201203081907-180776]

    com.im.db.composite/1 [5.9 201203081907-180776]

    com.im.df.api [5.9 201203081907-180776]

    com.im.df.api.friend [5.9 201203081907-180776]

    com.im.df.core.derby/1 [5.9 201203081907-180776]

    com.im.df.core.oracle/1 [5.9 201203081907-180776]

    com.im.df.db.mysql/1 [5.9 201203081907-180776]

    com.im.df.exportimport [5.9 201203081907-180776]

    com.im.df.localdb/1 [5.9 201203081907-180776]

    com.im.df.server.local [5.9 201203081907-180776]

    com.im.df/1 [5.9 201203081907-180776]

    com.im.ijc.autoupdate/1 [5.9 201203081907-180776]

    com.im.ijc.branding/1 [5.9 201203081907-180776]

    com.im.ijc.cf [5.9 201203081907-180776]

    com.im.ijc.chem.overlap/1 [5.9 201203081907-180776]

    com.im.ijc.core/1 [5.9 201203081907-180776]

    com.im.ijc.examples.structcheckws [5.9 201203060508-179879]

    com.im.ijc.extensions.spotfire [5.9 201203081907-180776]

    com.im.ijc.extraloaders [5.9 201203081907-180776]

    com.im.ijc.formview/1 [5.9 201203081907-180776]

    com.im.ijc.gridview/1 [5.9 201203081907-180776]

    com.im.ijc.groovy [5.9 201203081907-180776]

    com.im.ijc.io [5.9 201203081907-180776]

    com.im.ijc.jrprinting [5.9 201203081907-180776]

    com.im.ijc.logviewer [5.9 201203081907-180776]

    com.im.ijc.project/1 [5.9 201203081907-180776]

    com.im.ijc.querytextpanel [5.9 201203081907-180776]

    com.im.ijc.reactor/1 [5.9 201203081907-180776]

    com.im.ijc.renderers/1 [5.9 201203081907-180776]

    com.im.ijc.security/1 [5.9 201203081907-180776]

    com.im.ijc.server.api [5.9 201203081907-180776]

    com.im.ijc.server.impl [5.9 201203081907-180776]

    com.im.ijc.serverconnect [5.9 201203081907-180776]

    com.im.ijc.sfs [5.9 201203081907-180776]

    com.im.ijc.sketchreg [5.9 201203081907-180776]

    com.im.ijc.sketchreg.chemdraw [5.9 201203081907-180776]

    com.im.ijc.standardizer/1 [5.9 201203081907-180776]

    com.im.ijc.structurefiles/1 [5.9 201203081907-180776]

    com.im.ijc.training [5.9 201203081907-180776]

    com.im.ijc.update.pack [5.9 201203081907-180776]

    com.im.ijc.versionprovider [5.9 201203081907-180776]

    com.im.ijc.webc [5.9 201203081907-180776]

    com.im.ijc.welcome/1 [5.9 201203081907-180776]

    com.im.ijc.widgets/1 [5.9 201203081907-180776]

    com.im.ijcs.impl.odata [5.9 201203081907-180776]

    com.im.ijcs.server.personal [5.9 201203081907-180776]

    com.im.ijcs.test [5.9 201203081907-180776]

    com.im.ijcs.test.tomcat [5.9 201203081907-180776]

    com.im.uiutil [5.9 201203081907-180776]

    com.jacob.com [1.0 201201210128-169055]

    com.jamesmurty.util [0.5 201201210128-169055]

    com.l2fprod.common.swing.outlookbar [1.0 201201210128-169055]

    com.lowagie.iia [2.1.7 201201210128-169055]

    com.michaelbaranov.microba/1 [0.4.4.3 201201210128-169055]

    com.mysql.jdbc/1 [5.1.13 201201210128-169055]

    embedded.ldap [1.0 2.4.2 201201210128-169055]

    it.tidalwave.image [0.9.6.1.1 201201210128-169055]

    net.sf.cglib/1 [2.1.3 201201210128-169055]

    net.sf.jasperreports/1 [4.1.3 201201210128-169055]

    net.sf.jsqlparser/0 [0.7.0.1 201201210128-169055]

    net.sf.log4jdbc [1.2 201203081907-180776]

    o.mozilla.rhino/1 [1.7.2 110214-aec102d89c78]

    oracle.jdbc/1 [11.2.0.2.0.1 201201210128-169055]

    org.acegisecurity/1 [3.0.5.1 201201210128-169055]

    org.apache.commons.beanutils/1 [1.8.3 201201210128-169055]

    org.apache.commons.collections/1 [3.2.1 201201210128-169055]

    org.apache.commons.dbcp/1 [1.4 201201210128-169055]

    org.apache.commons.digester/1 [2.1 201201210128-169055]

    org.apache.commons.lang/1 [2.5 201201210128-169055]

    org.apache.commons.pool/1 [1.5.5 201201210128-169055]

    org.apache.derby/1 [10.8.1.2 201201210128-169055]

    org.apache.http.clinet [1.0 4.1.2 201201210128-169055]

    org.apache.httpclient [4.1 201203060508-179879]

    org.apache.poi [3.7 201201210128-169055]

    org.apache.tomcat [7.0.14 201201210128-169055]

    org.apache.tools.ant/1 [1.8.2 201201210128-169055]

    org.apache.xml.resolver [1.11.1.12 12 110214-aec102d89c78]

    org.ccil.cowan.tagsoup [1.2 201201210128-169055]

    org.codehaus.gpars [0.12 201203081907-180776]

    org.dom4j/1 [1.6.1 201201210128-169055]

    org.eclipse.jdt.core.compiler [5.3.1 201201210128-169055]

    org.fest [1.2 201203081907-180776]

    org.freehep/1 [5.2.6 201201210128-169055]

    org.jdesktop.layout/1 [1.13.1 110214-aec102d89c78]

    org.jfree.chart [1.0.13.2 201201210128-169055]

    org.netbeans.api.annotations.common/1 [1.5.1 110214-aec102d89c78]

    org.netbeans.api.java.classpath/1 [1.25.1 110214-aec102d89c78]

    org.netbeans.api.progress/1 [1.20.2 110214-aec102d89c78]

    org.netbeans.api.visual [2.23.1.1 110214-aec102d89c78]

    org.netbeans.api.xml/1 [1.22.1 110214-aec102d89c78]

    org.netbeans.bootstrap/1 [2.33.2 110214-aec102d89c78]

    org.netbeans.core.browser/1 [1.6.1.1 1 110214-aec102d89c78]

    org.netbeans.core.execution/1 [1.20.1 110214-aec102d89c78]

    org.netbeans.core.ide/1 [1.20.1 110214-aec102d89c78]

    org.netbeans.core.io.ui/1 [1.8.1 110214-aec102d89c78]

    org.netbeans.core.multiview/1 [1.18.1 110214-aec102d89c78]

    org.netbeans.core.nativeaccess/1 [1.7.1 110214-aec102d89c78]

    org.netbeans.core.netigso [1.4.3 110214-aec102d89c78]

    org.netbeans.core.osgi [1.1.1 110214-aec102d89c78]

    org.netbeans.core.output2/1 [1.18.2 110214-aec102d89c78]

    org.netbeans.core.startup/1 [1.25.3 110214-aec102d89c78]

    org.netbeans.core.ui/1 [1.22.1 110214-aec102d89c78]

    org.netbeans.core.windows/2 [2.21.1.1 110214-aec102d89c78]

    org.netbeans.core/2 [3.20.2.1 110214-aec102d89c78]

    org.netbeans.insane/1 [1.9.1.1 1 110214-aec102d89c78]

    org.netbeans.libs.commons_codec/1 [1.5.1 110214-aec102d89c78]

    org.netbeans.libs.commons_logging/1 [1.13.1.11 11 110214-aec102d89c78]

    org.netbeans.libs.felix [1.1.1 110214-aec102d89c78]

    org.netbeans.libs.freemarker/1 [2.11.1.238 238 110214-aec102d89c78]

    org.netbeans.libs.jna/1 [1.7.2 110214-aec102d89c78]

    org.netbeans.libs.jsr223/1 [1.15.1 110214-aec102d89c78]

    org.netbeans.libs.junit4 [1.9.1 110214-aec102d89c78]

    org.netbeans.libs.jzlib/1 [1.4.1.107 107 110214-aec102d89c78]

    org.netbeans.libs.lucene/1 [2.10.1.232 232 110214-aec102d89c78]

    org.netbeans.libs.nbi.ant [1.2.2 110214-aec102d89c78]

    org.netbeans.libs.nbi.engine [1.1.1 110214-aec102d89c78]

    org.netbeans.libs.osgi [1.1.1 110214-aec102d89c78]

    org.netbeans.libs.swingx/1 [1.6.1 110214-aec102d89c78]

    org.netbeans.libs.xerces/1 [1.18.1.280 280 110214-aec102d89c78]

    org.netbeans.modules.applemenu/1 [1.16.1 110214-aec102d89c78]

    org.netbeans.modules.autoupdate.services [1.20.1 110214-aec102d89c78]

    org.netbeans.modules.autoupdate.ui [1.16.1 110214-aec102d89c78]

    org.netbeans.modules.csl.api/2 [2.5.1.2.1.1.4 2 110214-aec102d89c78]

    org.netbeans.modules.db.core [1.15.2 110214-aec102d89c78]

    org.netbeans.modules.db.dataview [1.7.1 110214-aec102d89c78]

    org.netbeans.modules.db.metadata.model/0 [0.9.1 110214-aec102d89c78]

    org.netbeans.modules.db.sql.editor [1.15.1.30 110214-aec102d89c78]

    org.netbeans.modules.db.sql.visualeditor/1 [2.9.1.30 110214-aec102d89c78]

    org.netbeans.modules.db/1 [1.38.2.30 30 110214-aec102d89c78]

    org.netbeans.modules.dbapi [1.13.1.30 110214-aec102d89c78]

    org.netbeans.modules.defaults/1 [1.11.1 110214-aec102d89c78]

    org.netbeans.modules.derby [1.18.1 110214-aec102d89c78]

    org.netbeans.modules.diff/1 [1.28.2.42.1 42 110214-aec102d89c78]

    org.netbeans.modules.editor.actions/1 [1.5.1.2 110214-aec102d89c78]

    org.netbeans.modules.editor.bookmarks/1 [1.13.1 110214-aec102d89c78]

    org.netbeans.modules.editor.bracesmatching/0 [1.13.1 110214-aec102d89c78]

    org.netbeans.modules.editor.codetemplates/1 [1.17.1.1 1 110214-aec102d89c78]

    org.netbeans.modules.editor.completion/1 [1.20.1.1 1 110214-aec102d89c78]

    org.netbeans.modules.editor.deprecated.pre61settings/0 [1.8.1.1.3.10.2 1 110214-aec102d89c78]

    org.netbeans.modules.editor.errorstripe.api/1 [2.11.1.1 1 110214-aec102d89c78]

    org.netbeans.modules.editor.errorstripe/2 [2.12.1.1.1 1 110214-aec102d89c78]

    org.netbeans.modules.editor.fold/1 [1.18.1.2 110214-aec102d89c78]

    org.netbeans.modules.editor.guards/1 [1.8.1 110214-aec102d89c78]

    org.netbeans.modules.editor.indent.project/0 [1.1.1 110214-aec102d89c78]

    org.netbeans.modules.editor.indent/2 [1.19.1.10 110214-aec102d89c78]

    org.netbeans.modules.editor.lib/2 [2.10.2.10.2 10 110214-aec102d89c78]

    org.netbeans.modules.editor.lib2/1 [1.28.1.2 2 110214-aec102d89c78]

    org.netbeans.modules.editor.macros/0 [1.9.1.1.10 1 110214-aec102d89c78]

    org.netbeans.modules.editor.mimelookup.impl/1 [1.9.1 110214-aec102d89c78]

    org.netbeans.modules.editor.mimelookup/1 [1.16.1 110214-aec102d89c78]

    org.netbeans.modules.editor.plain.lib/1 [1.13.1 110214-aec102d89c78]

    org.netbeans.modules.editor.plain/2 [1.14.1 110214-aec102d89c78]

    org.netbeans.modules.editor.settings.storage/1 [1.25.1 110214-aec102d89c78]

    org.netbeans.modules.editor.settings/1 [1.31.1 110214-aec102d89c78]

    org.netbeans.modules.editor.structure/1 [1.24.1.1 1 110214-aec102d89c78]

    org.netbeans.modules.editor.util/1 [1.36.1 110214-aec102d89c78]

    org.netbeans.modules.editor/3 [1.50.1.3.10.2 3 110214-aec102d89c78]

    org.netbeans.modules.extbrowser/1 [1.19.1 110214-aec102d89c78]

    org.netbeans.modules.favorites/1 [1.20.1 110214-aec102d89c78]

    org.netbeans.modules.javahelp/1 [2.17.1 110214-aec102d89c78]

    org.netbeans.modules.jumpto/1 [1.17.1 110214-aec102d89c78]

    org.netbeans.modules.keyring [1.1.2 110214-aec102d89c78]

    org.netbeans.modules.keyring.impl [1.0.1 110214-aec102d89c78]

    org.netbeans.modules.lexer.nbbridge/1 [1.10.1.1 110214-aec102d89c78]

    org.netbeans.modules.lexer/2 [1.35.1.1 1 110214-aec102d89c78]

    org.netbeans.modules.masterfs/2 [2.25.2 110214-aec102d89c78]

    org.netbeans.modules.nbjunit/1 [1.63.1 110214-aec102d89c78]

    org.netbeans.modules.options.api/1 [1.18.1 110214-aec102d89c78]

    org.netbeans.modules.options.editor/1 [1.21.1 110214-aec102d89c78]

    org.netbeans.modules.options.keymap [1.10.1 110214-aec102d89c78]

    org.netbeans.modules.parsing.api/1 [1.33.2.4 4 110214-aec102d89c78]

    org.netbeans.modules.print.editor [7.6.1 110214-aec102d89c78]

    org.netbeans.modules.progress.ui [1.12.1 110214-aec102d89c78]

    org.netbeans.modules.projectapi/1 [1.31.1 110214-aec102d89c78]

    org.netbeans.modules.projectui [1.21.3.8 110214-aec102d89c78]

    org.netbeans.modules.projectuiapi/1 [1.47.2.8 8 110214-aec102d89c78]

    org.netbeans.modules.queries/1 [1.19.1 110214-aec102d89c78]

    org.netbeans.modules.refactoring.api [1.11.1 110214-aec102d89c78]

    org.netbeans.modules.schema2beans/1 [1.25.1 110214-aec102d89c78]

    org.netbeans.modules.sendopts/2 [2.9.1 110214-aec102d89c78]

    org.netbeans.modules.server/0 [1.9.1 110214-aec102d89c78]

    org.netbeans.modules.settings/1 [1.26.1 110214-aec102d89c78]

    org.netbeans.modules.spi.actions/1 [1.7.1 110214-aec102d89c78]

    org.netbeans.modules.swing.validation/1 [1.7.1 110214-aec102d89c78]

    org.netbeans.modules.target.iterator/1 [1.2.1 110214-aec102d89c78]

    org.netbeans.modules.usersguide/1 [1.28.1 110214-aec102d89c78]

    org.netbeans.modules.utilities/1 [1.35.1 110214-aec102d89c78]

    org.netbeans.modules.web.common [1.6.1 110214-aec102d89c78]

    org.netbeans.modules.web.flyingsaucer/1 [1.8.1.1 1 110214-aec102d89c78]

    org.netbeans.modules.xml [1.9.1 110214-aec102d89c78]

    org.netbeans.modules.xml.axi [1.10.1 110214-aec102d89c78]

    org.netbeans.modules.xml.core/2 [1.21.1.4 4 110214-aec102d89c78]

    org.netbeans.modules.xml.lexer [1.9.1 110214-aec102d89c78]

    org.netbeans.modules.xml.retriever/1 [1.10.2 110214-aec102d89c78]

    org.netbeans.modules.xml.schema.completion [1.9.2 110214-aec102d89c78]

    org.netbeans.modules.xml.schema.model/1 [1.10.1.1 1 110214-aec102d89c78]

    org.netbeans.modules.xml.text/2 [1.24.1.5 5 110214-aec102d89c78]

    org.netbeans.modules.xml.xam/1 [1.10.2.1 1 110214-aec102d89c78]

    org.netbeans.modules.xml.xdm/1 [1.11.2.1 1 110214-aec102d89c78]

    org.netbeans.spi.editor.hints/0 [1.14.1.7.2 7 110214-aec102d89c78]

    org.netbeans.spi.navigator/1 [1.13.1 110214-aec102d89c78]

    org.netbeans.spi.palette/1 [1.22.1 110214-aec102d89c78]

    org.netbeans.spi.quicksearch [1.6.1 110214-aec102d89c78]

    org.netbeans.spi.tasklist/1 [1.11.1.1 1 110214-aec102d89c78]

    org.netbeans.swing.dirchooser [1.8.1 110214-aec102d89c78]

    org.netbeans.swing.outline [1.9.1 110214-aec102d89c78]

    org.netbeans.swing.plaf [1.16.1 110214-aec102d89c78]

    org.netbeans.swing.tabcontrol [1.21.1 110214-aec102d89c78]

    org.odata4j [0.5 201201210128-169055]

    org.openide.actions [6.16.1 110214-aec102d89c78]

    org.openide.awt [7.23.1 110214-aec102d89c78]

    org.openide.compat [6.13.1 110214-aec102d89c78]

    org.openide.dialogs [7.15.1 110214-aec102d89c78]

    org.openide.execution [1.18.1 110214-aec102d89c78]

    org.openide.explorer [6.28.2 110214-aec102d89c78]

    org.openide.filesystems [7.38.2 110214-aec102d89c78]

    org.openide.io [1.23.1 110214-aec102d89c78]

    org.openide.loaders [7.16.1 110214-aec102d89c78]

    org.openide.modules [7.17.2 110214-aec102d89c78]

    org.openide.nodes [7.16.1 110214-aec102d89c78]

    org.openide.options [6.15.1 110214-aec102d89c78]

    org.openide.text [6.30.1 110214-aec102d89c78]

    org.openide.util [8.6.1 110214-aec102d89c78]

    org.openide.util.lookup [8.3.1 110214-aec102d89c78]

    org.openide.windows [6.33.1 110214-aec102d89c78]

    org.openidex.util/3 [3.25.1 110214-aec102d89c78]

    org.quartz/1 [1.8.4.1 201201210128-169055]

    org.samba.jcifs [1.3.17 201201210128-169055]

    org.slf4j [1.0 201203081907-180776]

    org.springframework/1 [3.0.5.2 201203081907-180776]

    org.xhtmlrenderer [8.0 201201210128-169055]

    swingx/1 [1.6 201201210128-169055]

Thanks!


Igor



ChemAxon 60ee1f1328

27-03-2012 11:18:52

You observed an error on running your query ?


Is it possible to publish the full error on this thread please ?


 


Thanks,


Daniel.

User 247c00dc1d

27-03-2012 11:49:27










DanielSButler wrote:

You observed an error on running your query ?


Is it possible to publish the full error on this thread please ?


 


Thanks,


Daniel.

when I run the query containing Cl-aryl-SO2Cl it just returns me 0 hits

ChemAxon a3d59b832c

27-03-2012 15:48:44

Hi Igor,


 


There are several issues here:


 


1. Please turn on the homology narrow translation option.


2. The homology group "aryl" only covers carbocycles. Please use "heteroaryl" instead.


This modified query returns three of your required structures, but not the ones with fused heteroaromatic rings.


To retrieve those, you can use the other, fusedHetero homology group. (However, you currently cannot specify that it should contain an aromatic ring.)


 


It is not a full solution for you now, but the closest I can imagine currently.


 


See the full list and description of the homology groups here for reference:


http://www.chemaxon.com/marvin/help/calculations/homologygroups.html#definition


 


Best regards,


Szabolcs

User 247c00dc1d

28-03-2012 08:02:32


Thanks! this information is very helpful!


Best regards,


Igor