changeset 0:1b8b6787dfbb draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/align-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
author bgruening
date Mon, 22 May 2017 03:02:39 -0400
parents
children 10c0df29e6d1
files align-it.xml align-it_create_db.xml test-data/6mol.sdf test-data/CID_2244.sdf test-data/aliginit_scores.tabular.tabular test-data/align-it_Search_on_CID2244.phar test-data/align-it_Search_on_CID2244.sdf test-data/alignit_Create_Phar_DB_6mol.phar test-data/alignit_on_CID2244.phar test-data/reference.phar
diffstat 10 files changed, 2372 insertions(+), 0 deletions(-) [+]
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/align-it.xml	Mon May 22 03:02:39 2017 -0400
@@ -0,0 +1,245 @@
+<tool id="ctb_alignit" name="Pharmacophore Alignment" version="1.0.3.1">
+    <description>and Optimization (Align-it)</description>
+    <requirements>
+        <requirement type="package" version="1.0.3">align_it</requirement>
+    </requirements>
+    <command detect_errors="aggressive">
+<![CDATA[
+        align-it
+            #if str($database.ext).strip() == 'phar':
+                --dbType PHAR
+            #else:
+                --dbType '${database.ext}'
+            #end if
+            --dbase "$database"
+
+            --reference "$reference"
+            #if str($reference.ext).strip() == 'phar':
+                --refType PHAR
+            #else:
+                --refType ${reference.ext}
+            #end if
+            #######################################
+            #### output options
+            #######################################
+            --pharmacophore $aligned_pharmacophores
+
+
+            --out '$aligned_structures'
+            --outType $oformat
+
+            #if float( str($cutoff) ) > 0:
+                --cutOff $cutoff
+            #end if
+            #if int( str($best) ) > 0:
+                --best $best
+            #end if
+            --rankBy $rankBy
+            --scores '$score_result_file'
+
+            #######################################
+            #### Options
+            #######################################
+
+            #set $fgroups_combined = str( $fgroups ).strip()
+            --funcGroup $fgroups_combined
+
+            --epsilon $epsilon
+            $merge
+            $noNormal
+            $noHybrid
+            $scoreOnly
+            $withExclusion
+]]>
+    </command>
+    <inputs>
+        <param name="database" type="data" format='mol,mol2,sdf,smi,txt' label="Defines the database of molecules that will be used to screen"/>
+        <param name="reference" type="data" format='mol,mol2,sdf,smi,txt' label="Reference Molecule"/>
+
+        <param name="fgroups" type="select" multiple="True" display="checkboxes" label="Specify a subset of the available functional groups that are used in the alignment">
+            <option value='AROM' selected="true">aromatic rings</option>
+            <option value='HDON' selected="true">hydrogen bond donors</option>
+            <option value='HACC' selected="true">hydrogen bond acceptors</option>
+            <option value='LIPO' selected="true">lipophilic spots</option>
+            <option value='CHARGE' selected="true">charge centers</option>
+        </param>
+
+
+        <param name="epsilon" type="float" value="0.5" label='Change the tolerance for points to be matched in the alignment phase'
+            help="The lower this value, the more strict the matching between two pharmacophores will have to be before they can be aligned.">
+            <validator type="in_range" min="0" max="1" />
+        </param>
+        <param name='merge' type='boolean' truevalue='--merge' falsevalue='' label='Merge pharmacophore points' />
+        <param name='noNormal' type='boolean' truevalue='--noNormal' falsevalue='' 
+            label='No normal information is included during the alignment'
+            help="Using this flag makes the pharmacophore models less specific but also less conformation-dependent."/>
+        <param name='noHybrid' type='boolean' truevalue='--noHybrid' falsevalue=''
+            label='Disable the use of hybrid pharmacophore points' help="Using this flag will increase the number of pharmacophore points."/>
+        <param name='withExclusion' type='boolean' truevalue='--withExclusion' falsevalue=''
+            label='Add exclusion spheres into the optimization process instead of processing them afterwards'
+            help="When this flag is set, the exclusion spheres have also an impact on the optimization procedure." />
+        <param name='scoreOnly' type='boolean' truevalue='--scoreOnly' falsevalue=''
+            label='No translational or rotational optimization will be performed' help=""/>
+
+        <param name='oformat' type='select' format='text' label="The aligned database structures are written to an output file of the following format">
+            <option value='smi'>SMILES</option>
+            <option value='inchi'>InChI</option>
+            <option value='sdf'>SD file</option>
+        </param>
+
+        <param name="cutoff" type="float" value="0" label="Only structures with a score larger than this cutoff will be written to the files"
+            help="This value should be between 0 and 1.">
+            <validator type="in_range" min="0" max="1" />
+        </param>
+        <param name="best" type="integer" value="0" label="With this option only a limited number of best scoring structures are written to the files"
+            help="0 means this option is deactivated">
+            <validator type="in_range" min="0"/>
+        </param>
+
+        <param name='rankBy' type='select' format='text' label="This option defines the used scoring scheme">
+            <option value='TANIMOTO'>Tanimoto</option>
+            <option value='TVERSKY_REF'>TVERSKY_REF</option>
+            <option value='TVERSKY_DB'>TVERSKY_DB</option>
+        </param>
+
+    </inputs>
+    <outputs>
+        <data name="aligned_pharmacophores" format="txt" label="${tool.name} on ${on_string} (aligned pharmacophores)"/>
+        <data name="aligned_structures" format="smi" label="${tool.name} on ${on_string} (aligned structures)">
+            <change_format>
+                <when input="oformat" value="inchi" format="inchi"/>
+                <when input="oformat" value="sdf" format="sdf"/>
+            </change_format>
+        </data>
+        <data name="score_result_file" format="tabular" label="${tool.name} on ${on_string} (scores)"/>
+    </outputs>
+    <tests>
+        <test>
+            <param name="database" ftype="sdf" value="CID_2244.sdf"/>
+            <param name="reference" ftype="sdf" value="CID_2244.sdf"/>
+            <param name="oformat" value="sdf"/>
+            <output name="aligned_pharmacophores" file="align-it_Search_on_CID2244.phar" />
+            <output name="aligned_structures" file="align-it_Search_on_CID2244.sdf" lines_diff="2" />
+            <output name="score_result_file" file="aliginit_scores.tabular.tabular" />
+        </test>
+    </tests>
+    <help>
+<![CDATA[
+
+.. class:: infomark
+
+**What this tool does**
+
+Align-it_ is a tool to align molecules according to their pharmacophores.
+A pharmacophore is an abstract concept based on the specific interactions
+observed in drug-receptor interactions: hydrogen bonding,
+charge transfer, electrostatic and hydrophobic interactions.
+Molecular modeling and/or screening based on pharmacophore similarities
+has been proven to be an important and useful method in drug discovery.
+
+The functionality of Align-it_ consists mainly of two parts.
+The first functionality is the generation of pharmacophores from molecules
+(use the tool **Pharmacophore generation** if you want to store these for further use).
+Secondly, pairs of pharmacophores can be aligned (the function of this tool). The resulting
+score is calculated from the volume overlap resulting of the alignments.
+
+.. _Align-it: http://silicos-it.be.s3-website-eu-west-1.amazonaws.com/software/align-it/1.0.4/align-it.html
+
+-----
+
+.. class:: infomark
+
+**Input**
+
+* Example::
+
+    - database
+
+     30 31  0     0  0  0  0  0  0999 V2000
+        1.9541    1.1500   -2.5078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+        1.1377   -1.6392    2.1136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+       -3.2620   -2.9284   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
+       -2.7906   -1.9108    0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
+        0.2679   -0.2051   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
+       -2.0640    0.5139   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -0.7313    0.7178   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -2.4761   -0.6830   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
+        1.6571   -0.2482   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -3.0382    1.4350    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -0.3728    1.8429    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -2.6797    2.5600    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -1.3470    2.7640    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
+        2.5353    0.3477   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
+        2.1740   -0.8865    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -2.8480   -1.8749   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
+        3.9124    0.3058   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
+        3.5511   -0.9285    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
+        4.4203   -0.3324    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -1.7086   -0.9792   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
+       -3.3614   -0.4266   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
+       -0.0861   -1.1146   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
+       -4.0812    1.2885   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
+        0.6569    2.0278    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
+       -3.4382    3.2769    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
+       -1.0683    3.6399    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
+        4.6037    0.7654   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
+        3.9635   -1.4215    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
+        5.4925   -0.3651    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
+       -3.5025   -3.7011   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
+
+    - cutoff : 0.0
+
+-----
+
+.. class:: infomark
+
+**Output**
+
+The format of the output file is shown in the table below:
+
++--------+-----------------------------------------------------------------------+
+| Column |                           Content                                     |
++========+=======================================================================+
+|    1   | Id of the reference structure                                         |
++--------+-----------------------------------------------------------------------+
+|    2   | Maximum volume of the reference structure                             |
++--------+-----------------------------------------------------------------------+
+|    3   | Id of the database structure                                          |
++--------+-----------------------------------------------------------------------+
+|    4   | Maximum volume of the database structure                              |
++--------+-----------------------------------------------------------------------+
+|    5   | Maximum volume overlap of the two structures                          |
++--------+-----------------------------------------------------------------------+
+|    6   | Overlap between pharmacophore and exclusion spheres in the reference  |
++--------+-----------------------------------------------------------------------+
+|    7   | Corrected volume overlap between database pharmacophore and reference |
++--------+-----------------------------------------------------------------------+
+|    8   | Number of pharmacophore points in the processed pharmacophore         |
++--------+-----------------------------------------------------------------------+
+|    9   | TANIMOTO score                                                        |
++--------+-----------------------------------------------------------------------+
+|   10   | TVERSKY_REF score                                                     |
++--------+-----------------------------------------------------------------------+
+|   11   | TVERSKY_DB score                                                      |
++--------+-----------------------------------------------------------------------+
+
+
+* Example::
+
+    - aligned Pharmacophores
+
+        3033
+        HYBL    -1.98494    1.9958    0.532089    0.7    0    0    0    0
+        HYBL    3.52122    -0.309347    0.122783    0.7    0    0    0    0
+        HYBH    -3.262    -2.9284    -1.0647    1    1    -3.5666    -3.7035    -1.61827
+        HDON    0.2679    -0.2051    -0.399    1    1    -0.076102    -0.981133    -0.927616
+        HACC    -2.7906    -1.9108    0.9092    1    1    -2.74368    -1.94015    1.90767
+        $$$$
+
+
+]]>
+    </help>
+    <citations>
+        <citation type="doi">10.1016/j.jmgm.2008.04.003</citation>
+    </citations>
+</tool>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/align-it_create_db.xml	Mon May 22 03:02:39 2017 -0400
@@ -0,0 +1,124 @@
+<tool id="ctb_alignit_create_db" name="Pharmacophore" version="0.1">
+    <description>generation (Align-it)</description>
+    <requirements>
+        <requirement type="package" version="1.0.3">align_it</requirement>
+    </requirements>
+    <command detect_errors="aggressive">
+<![CDATA[
+        align-it
+            --dbType '${database.ext}'
+            --dbase '$database'
+            --pharmacophore '$pharmacophores'
+            $merge
+            $noHybrid
+]]>
+    </command>
+    <inputs>
+        <param name="database" type="data" format='mol,mol2,sdf,smi'
+            label="Defines the database of molecules that will be converted to pharmacophores" />
+        <param name='merge' type='boolean' truevalue='--merge' falsevalue=''
+            label='Merge pharmacophore points' />
+        <param name='noHybrid' type='boolean' truevalue='--noHybrid' falsevalue=''
+            label='Disable the use of hybrid pharmacophore points'
+            help="Using this flag will increase the number of pharmacophore points."/>
+    </inputs>
+    <outputs>
+        <data name="pharmacophores" format="txt" label="${tool.name} on ${on_string} (scores)"/>
+    </outputs>
+    <tests>
+        <test>
+            <param name="database" ftype="sdf" value="6mol.sdf"/>
+            <output name="pharmacophores" file="alignit_Create_Phar_DB_6mol.phar" />
+        </test>
+    </tests>
+    <help>
+<![CDATA[
+
+.. class:: infomark
+
+**What this tool does**
+
+Align-it_ is a tool to align molecules according to their pharmacophores.
+A pharmacophore is an abstract concept based on the specific interactions
+observed in drug-receptor interactions: hydrogen bonding,
+charge transfer, electrostatic and hydrophobic interactions.
+Molecular modeling and/or screening based on pharmacophore similarities
+has been proven to be an important and useful method in drug discovery.
+
+The functionality of Align-it_ consists mainly of two parts.
+The first functionality is the generation of pharmacophores from molecules
+(the function of this tool). Secondly, pairs of pharmacophores
+can be aligned (use the tool **Pharmacophore Alignment**). The resulting
+score is calculated from the volume overlap resulting of the alignments.
+
+.. _Align-it: http://www.silicos-it.com/software/align-it/1.0.3/align-it.html
+
+-----
+
+.. class:: infomark
+
+**Input**
+
+* Example::
+
+    - database
+
+     30 31  0     0  0  0  0  0  0999 V2000
+        1.9541    1.1500   -2.5078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+        1.1377   -1.6392    2.1136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+       -3.2620   -2.9284   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
+       -2.7906   -1.9108    0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
+        0.2679   -0.2051   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
+       -2.0640    0.5139   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -0.7313    0.7178   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -2.4761   -0.6830   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
+        1.6571   -0.2482   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -3.0382    1.4350    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -0.3728    1.8429    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -2.6797    2.5600    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -1.3470    2.7640    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
+        2.5353    0.3477   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
+        2.1740   -0.8865    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -2.8480   -1.8749   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
+        3.9124    0.3058   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
+        3.5511   -0.9285    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
+        4.4203   -0.3324    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
+       -1.7086   -0.9792   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
+       -3.3614   -0.4266   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
+       -0.0861   -1.1146   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
+       -4.0812    1.2885   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
+        0.6569    2.0278    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
+       -3.4382    3.2769    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
+       -1.0683    3.6399    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
+        4.6037    0.7654   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
+        3.9635   -1.4215    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
+        5.4925   -0.3651    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
+       -3.5025   -3.7011   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
+
+    - cutoff : 0.0
+
+-----
+
+.. class:: infomark
+
+**Output**
+
+* Example::
+
+    - aligned Pharmacophores
+
+        3033
+        HYBL    -1.98494    1.9958    0.532089    0.7    0    0    0    0
+        HYBL    3.52122    -0.309347    0.122783    0.7    0    0    0    0
+        HYBH    -3.262    -2.9284    -1.0647    1    1    -3.5666    -3.7035    -1.61827
+        HDON    0.2679    -0.2051    -0.399    1    1    -0.076102    -0.981133    -0.927616
+        HACC    -2.7906    -1.9108    0.9092    1    1    -2.74368    -1.94015    1.90767
+        $$$$
+
+
+]]>
+    </help>
+    <citations>
+        <citation type="doi">10.1016/j.jmgm.2008.04.003</citation>
+    </citations>
+</tool>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/6mol.sdf	Mon May 22 03:02:39 2017 -0400
@@ -0,0 +1,1502 @@
+3639
+  -OEChem-06261205352D
+
+ 25 26  0     0  0  0  0  0  0999 V2000
+    3.4030    1.2327    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    6.8950   -0.8020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
+    3.4030   -0.7673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
+    7.3849   -1.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3850   -1.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9030   -1.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.9030    0.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    7.8010   -0.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    6.8950    1.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    2.5369   -1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0010   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0010    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.8010    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.1350   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.2690   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.1350    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.2690    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.4119    0.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    8.0101    1.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.1350   -1.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    8.3368   -0.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.8878    1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.1350    1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0000   -0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.5369   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1 17  1  0  0  0  0
+  2  4  2  0  0  0  0
+  2  5  2  0  0  0  0
+  2  8  1  0  0  0  0
+  2 11  1  0  0  0  0
+  3  6  2  0  0  0  0
+  3  7  2  0  0  0  0
+  3 10  1  0  0  0  0
+  3 15  1  0  0  0  0
+  8 13  1  0  0  0  0
+  8 21  1  0  0  0  0
+  9 12  1  0  0  0  0
+  9 13  1  0  0  0  0
+  9 22  1  0  0  0  0
+ 10 24  1  0  0  0  0
+ 10 25  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 11 14  2  0  0  0  0
+ 12 16  2  0  0  0  0
+ 13 18  1  0  0  0  0
+ 13 19  1  0  0  0  0
+ 14 15  1  0  0  0  0
+ 14 20  1  0  0  0  0
+ 15 17  2  0  0  0  0
+ 16 17  1  0  0  0  0
+ 16 23  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3639
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+494
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccBjOABkAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHAYQQAAACAqBUCQxwYLAAAKAACRCQHDCABAhBwAAiJwIZoiIICLBkpGEIAhgkAJIyCcQAAAAAAYAAEIAAYAADAAAhAADAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
+
+> <PUBCHEM_IUPAC_NAME>
+6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JZUFKLXOESDKRF-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+296.964475
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C7H8ClN3O4S2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.73912
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
+
+> <PUBCHEM_CACTVS_TPSA>
+135
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+296.964475
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11  12  8
+11  14  8
+12  16  8
+14  15  8
+15  17  8
+16  17  8
+
+$$$$
+3440
+  -OEChem-06261205352D
+
+ 32 33  0     0  0  0  0  0  0999 V2000
+    2.0000    1.8644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    3.7320    2.8644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
+    3.6750   -3.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    4.7320    2.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.7320    2.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3301    0.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4641   -1.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.7320   -1.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    3.7320    3.8644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    3.7320   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.7320    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.5981    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.5981    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8660   -1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8660    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8660    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8660   -2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4641   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0570   -3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3660   -4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.3660   -4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.1350    1.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6540   -1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.2554   -1.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.2690   -1.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3291    0.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4674   -3.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.2690    4.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.1951    4.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0016   -4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.7304   -4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.8671    0.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1 16  1  0  0  0  0
+  2  4  2  0  0  0  0
+  2  5  2  0  0  0  0
+  2  9  1  0  0  0  0
+  2 11  1  0  0  0  0
+  3 17  1  0  0  0  0
+  3 21  1  0  0  0  0
+  6 18  1  0  0  0  0
+  6 32  1  0  0  0  0
+  7 18  2  0  0  0  0
+  8 10  1  0  0  0  0
+  8 14  1  0  0  0  0
+  8 25  1  0  0  0  0
+  9 28  1  0  0  0  0
+  9 29  1  0  0  0  0
+ 10 12  1  0  0  0  0
+ 10 15  2  0  0  0  0
+ 11 13  1  0  0  0  0
+ 11 16  2  0  0  0  0
+ 12 13  2  0  0  0  0
+ 12 18  1  0  0  0  0
+ 13 22  1  0  0  0  0
+ 14 17  1  0  0  0  0
+ 14 23  1  0  0  0  0
+ 14 24  1  0  0  0  0
+ 15 16  1  0  0  0  0
+ 15 26  1  0  0  0  0
+ 17 19  2  0  0  0  0
+ 19 20  1  0  0  0  0
+ 19 27  1  0  0  0  0
+ 20 21  2  0  0  0  0
+ 20 30  1  0  0  0  0
+ 21 31  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3440
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+481
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccBzOABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQSAAADA7h2CYwzYLABkKIAqzSyHDCCBAlJwAIiJmObsgOJjrFt7uHeajm0BHY+ceY2SKOBAQAgAICAIAICAEABAQBAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid
+
+> <PUBCHEM_IUPAC_NAME>
+4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoic acid
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZZUFCTLCJUWOSV-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3>
+2
+
+> <PUBCHEM_EXACT_MASS>
+330.00772
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H11ClN2O5S
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+330.74414
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
+
+> <PUBCHEM_CACTVS_TPSA>
+131
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+330.00772
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10  12  8
+10  15  8
+11  13  8
+11  16  8
+12  13  8
+15  16  8
+17  19  8
+19  20  8
+20  21  8
+3  17  8
+3  21  8
+
+$$$$
+5770
+  -OEChem-06261205352D
+
+ 84 89  0     1  0  0  0  0  0999 V2000
+   10.9540   -2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   12.3536   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    9.2094   -2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    7.9357   -1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   12.7071    1.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6726    1.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   16.3102    1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   15.6031   -2.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   16.9356   -0.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    8.6152    2.1163    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
+    6.1621    0.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    9.2698    0.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+    9.9668    0.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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+    9.5891   -0.8837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+    7.9460    1.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+    9.6372    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.0314    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.6486   -1.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+   11.3746   -0.3112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+    6.9679    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.3061    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.6589    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.3280    3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.9114   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.6648    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.3584    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.9313   -2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 44 84  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+5770
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+1000
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQAAAADTzhngYyzvPJlACoAyTyTACCiCAlIiAImSE+7NgNZ/bEtZuWMSpn8B3K6Yf6/f/eoAABCgACQABAAAYUADSAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QEVHRUUCFGRFIF-MDEJGZGSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+4
+
+> <PUBCHEM_EXACT_MASS>
+608.273381
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C33H40N2O9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+608.6787
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+118
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+608.273381
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+44
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19  1  6
+11  21  8
+11  27  8
+12  45  6
+13  46  6
+15  25  5
+16  50  5
+20  2  5
+21  23  8
+23  26  8
+26  27  8
+26  29  8
+27  31  8
+29  32  8
+31  33  8
+32  33  8
+35  36  8
+35  37  8
+36  39  8
+37  38  8
+38  41  8
+39  41  8
+
+$$$$
+24847843
+  -OEChem-06261205352D
+
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+24847843
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+1500
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+17
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB/vABkAAAAAAAAAAAAAAAAAWAAAAA8ePGCAAAAAFix9AAAHgYQQAAADT7h3iYzz/PJlAKoAyTyTHDCiDAlJyAImb0+7tiNZ/bFt5uWMSpn8B/K6af6/f/eoAYBCkICQYBADAYUhDSDAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C33H40N2O9.C7H8ClN3O4S2/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;1-2,10-11H,3H2,(H2,9,12,13)/t18-,22+,24-,27-,28+,31+;/m1./s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NJKRHQRIYAWMRO-BQTSRIDJSA-N
+
+> <PUBCHEM_EXACT_MASS>
+905.237856
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C40H48ClN5O13S2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+906.41782
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
+
+> <PUBCHEM_CACTVS_TPSA>
+253
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+905.237856
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+61
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+2
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18  31  8
+18  37  8
+22  62  6
+23  63  6
+25  35  5
+26  67  5
+31  34  8
+34  36  8
+36  37  8
+36  39  8
+37  41  8
+39  42  8
+29  4  6
+41  43  8
+42  43  8
+45  46  8
+45  47  8
+46  49  8
+47  48  8
+48  51  8
+49  51  8
+30  5  5
+55  56  8
+55  58  8
+56  60  8
+58  59  8
+59  61  8
+60  61  8
+
+$$$$
+473727
+  -OEChem-06261205352D
+
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+ 32 33  1  0  0  0  0
+ 32 58  1  0  0  0  0
+ 33 59  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+473727
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+864
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine
+
+> <PUBCHEM_IUPAC_NAME>
+2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C29H26N4/c1-3-29(4-2)31-25-20-27-24(19-28(25)33(29)22-15-9-6-10-16-22)30-23-17-11-12-18-26(23)32(27)21-13-7-5-8-14-21/h5-20H,3-4H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UOOUPHIKFMZJEA-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+6.5
+
+> <PUBCHEM_EXACT_MASS>
+430.215747
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C29H26N4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+430.54354
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC
+
+> <PUBCHEM_CACTVS_TPSA>
+31.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+430.215747
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10  17  8
+10  18  8
+11  16  8
+12  13  8
+13  16  8
+17  22  8
+18  23  8
+19  20  8
+19  24  8
+20  26  8
+21  27  8
+21  28  8
+22  25  8
+23  25  8
+24  29  8
+26  30  8
+27  31  8
+28  32  8
+29  30  8
+31  33  8
+32  33  8
+8  11  8
+8  9  8
+9  12  8
+
+$$$$
+473726
+  -OEChem-06261205352D
+
+ 56 61  0     1  0  0  0  0  0999 V2000
+    3.5998   -0.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    3.5998    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    7.1720    0.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    7.1720   -1.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    3.0162   -0.1891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
+    4.5460   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.2072    0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.5460    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.2072   -0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.2892   -1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4121   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.2781    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4121    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.2781   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3117    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.0781    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3107   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9570   -2.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.0781   -0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.1605    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0000   -3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.6464   -3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.0093    0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.0093   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6678   -3.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.0207    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.2887    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.9530    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.9530   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.0091    3.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.2772    3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.1374    3.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.6112    0.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.9354   -0.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.8428   -0.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7056   -1.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.5716   -1.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4121   -1.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4121    1.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.9283    1.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3765    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.6951    1.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.8966   -1.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.5637   -2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    9.0021    1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3933   -3.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.0604   -4.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    9.0021   -1.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.4752   -4.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    8.5612    2.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.7554    2.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+   10.4888    0.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+   10.4888   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    8.5424    3.6716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.7367    3.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    7.1302    4.4653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  5  1  0  0  0  0
+  1  6  1  0  0  0  0
+  1 10  1  0  0  0  0
+  2  5  1  0  0  0  0
+  2  8  2  0  0  0  0
+  3 12  1  0  0  0  0
+  3 16  1  0  0  0  0
+  3 20  1  0  0  0  0
+  4 14  2  0  0  0  0
+  4 19  1  0  0  0  0
+  5  7  1  0  0  0  0
+  5  9  1  0  0  0  0
+  6  8  1  0  0  0  0
+  6 11  2  0  0  0  0
+  7 15  1  0  0  0  0
+  7 33  1  0  0  0  0
+  7 34  1  0  0  0  0
+  8 13  1  0  0  0  0
+  9 35  1  0  0  0  0
+  9 36  1  0  0  0  0
+  9 37  1  0  0  0  0
+ 10 17  2  0  0  0  0
+ 10 18  1  0  0  0  0
+ 11 14  1  0  0  0  0
+ 11 38  1  0  0  0  0
+ 12 13  2  0  0  0  0
+ 12 14  1  0  0  0  0
+ 13 39  1  0  0  0  0
+ 15 40  1  0  0  0  0
+ 15 41  1  0  0  0  0
+ 15 42  1  0  0  0  0
+ 16 19  1  0  0  0  0
+ 16 23  2  0  0  0  0
+ 17 21  1  0  0  0  0
+ 17 43  1  0  0  0  0
+ 18 22  2  0  0  0  0
+ 18 44  1  0  0  0  0
+ 19 24  2  0  0  0  0
+ 20 26  2  0  0  0  0
+ 20 27  1  0  0  0  0
+ 21 25  2  0  0  0  0
+ 21 46  1  0  0  0  0
+ 22 25  1  0  0  0  0
+ 22 47  1  0  0  0  0
+ 23 28  1  0  0  0  0
+ 23 45  1  0  0  0  0
+ 24 29  1  0  0  0  0
+ 24 48  1  0  0  0  0
+ 25 49  1  0  0  0  0
+ 26 30  1  0  0  0  0
+ 26 50  1  0  0  0  0
+ 27 31  2  0  0  0  0
+ 27 51  1  0  0  0  0
+ 28 29  2  0  0  0  0
+ 28 52  1  0  0  0  0
+ 29 53  1  0  0  0  0
+ 30 32  2  0  0  0  0
+ 30 54  1  0  0  0  0
+ 31 32  1  0  0  0  0
+ 31 55  1  0  0  0  0
+ 32 56  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+473726
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+855
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
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+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine
+
+> <PUBCHEM_IUPAC_NAME>
+2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C28H24N4/c1-3-28(2)30-24-19-26-23(18-27(24)32(28)21-14-8-5-9-15-21)29-22-16-10-11-17-25(22)31(26)20-12-6-4-7-13-20/h4-19H,3H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YQCDIJPZZOKCLA-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+6
+
+> <PUBCHEM_EXACT_MASS>
+416.200097
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C28H24N4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+416.51696
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C
+
+> <PUBCHEM_CACTVS_TPSA>
+31.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+416.200097
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10  17  8
+10  18  8
+11  14  8
+12  13  8
+12  14  8
+16  19  8
+16  23  8
+17  21  8
+18  22  8
+19  24  8
+20  26  8
+20  27  8
+21  25  8
+22  25  8
+23  28  8
+24  29  8
+26  30  8
+27  31  8
+28  29  8
+30  32  8
+31  32  8
+5  9  3
+6  11  8
+6  8  8
+8  13  8
+
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CID_2244.sdf	Mon May 22 03:02:39 2017 -0400
@@ -0,0 +1,155 @@
+2244
+  -OEChem-05151212332D
+
+ 21 21  0     0  0  0  0  0  0999 V2000
+    3.7320   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3301    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8660   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.0611   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.8671   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4641   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.8671   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3301    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  5  1  0  0  0  0
+  1 12  1  0  0  0  0
+  2 11  1  0  0  0  0
+  2 21  1  0  0  0  0
+  3 11  2  0  0  0  0
+  4 12  2  0  0  0  0
+  5  6  1  0  0  0  0
+  5  7  2  0  0  0  0
+  6  8  2  0  0  0  0
+  6 11  1  0  0  0  0
+  7  9  1  0  0  0  0
+  7 14  1  0  0  0  0
+  8 10  1  0  0  0  0
+  8 15  1  0  0  0  0
+  9 10  2  0  0  0  0
+  9 16  1  0  0  0  0
+ 10 17  1  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 18  1  0  0  0  0
+ 13 19  1  0  0  0  0
+ 13 20  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+2244
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+212
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+2-acetoxybenzoic acid
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-acetyloxybenzoic acid
+
+> <PUBCHEM_IUPAC_NAME>
+2-acetyloxybenzoic acid
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2-acetyloxybenzoic acid
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-acetoxybenzoic acid
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BSYNRYMUTXBXSQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+180.042259
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H8O4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+180.15742
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OC1=CC=CC=C1C(=O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC1=CC=CC=C1C(=O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+63.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+180.042259
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5  6  8
+5  7  8
+6  8  8
+7  9  8
+8  10  8
+9  10  8
+
+$$$$
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/aliginit_scores.tabular.tabular	Mon May 22 03:02:39 2017 -0400
@@ -0,0 +1,1 @@
+2244	89.8904	2244	89.8904	89.8904	0	89.8904	5	1	1	1
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/align-it_Search_on_CID2244.phar	Mon May 22 03:02:39 2017 -0400
@@ -0,0 +1,7 @@
+NAME
+HYBL	5.63852	-1.334	0	0.7	0	-1.77636e-15	-2.22045e-16	0
+HYBH	6.3301	1.44	0	1	1	7.19612	1.94001	0
+HACC	3.732	-0.06	0	1	1	3.7319	0.94	0
+HACC	4.5981	1.44	0	1	1	3.73208	1.94001	0
+HACC	2.866	-1.56	0	1	1	2.866	-2.56	0
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/align-it_Search_on_CID2244.sdf	Mon May 22 03:02:39 2017 -0400
@@ -0,0 +1,163 @@
+2244
+ OpenBabel05221700322D
+
+ 21 21  0  0  0  0  0  0  0  0999 V2000
+    3.7320   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3301    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8660   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.0611   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.8671   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4641   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.8671   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3301    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  5  1  0  0  0  0
+  1 12  1  0  0  0  0
+  2 11  1  0  0  0  0
+  2 21  1  0  0  0  0
+  3 11  2  0  0  0  0
+  4 12  2  0  0  0  0
+  5  6  1  0  0  0  0
+  5  7  2  0  0  0  0
+  6  8  2  0  0  0  0
+  6 11  1  0  0  0  0
+  7  9  1  0  0  0  0
+  7 14  1  0  0  0  0
+  8 10  1  0  0  0  0
+  8 15  1  0  0  0  0
+  9 10  2  0  0  0  0
+  9 16  1  0  0  0  0
+ 10 17  1  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 18  1  0  0  0  0
+ 13 19  1  0  0  0  0
+ 13 20  1  0  0  0  0
+M  END
+>  <PUBCHEM_COMPOUND_CID>
+2244
+
+>  <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+>  <PUBCHEM_CACTVS_COMPLEXITY>
+212
+
+>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+>  <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+>  <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
+
+>  <PUBCHEM_IUPAC_OPENEYE_NAME>
+2-acetoxybenzoic acid
+
+>  <PUBCHEM_IUPAC_CAS_NAME>
+2-acetyloxybenzoic acid
+
+>  <PUBCHEM_IUPAC_NAME>
+2-acetyloxybenzoic acid
+
+>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2-acetyloxybenzoic acid
+
+>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-acetoxybenzoic acid
+
+>  <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
+
+>  <PUBCHEM_IUPAC_INCHIKEY>
+BSYNRYMUTXBXSQ-UHFFFAOYSA-N
+
+>  <PUBCHEM_XLOGP3>
+1.2
+
+>  <PUBCHEM_EXACT_MASS>
+180.042259
+
+>  <PUBCHEM_MOLECULAR_FORMULA>
+C9H8O4
+
+>  <PUBCHEM_MOLECULAR_WEIGHT>
+180.15742
+
+>  <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OC1=CC=CC=C1C(=O)O
+
+>  <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC1=CC=CC=C1C(=O)O
+
+>  <PUBCHEM_CACTVS_TPSA>
+63.6
+
+>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
+180.042259
+
+>  <PUBCHEM_TOTAL_CHARGE>
+0
+
+>  <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+>  <PUBCHEM_COMPONENT_COUNT>
+1
+
+>  <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+>  <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+>  <PUBCHEM_BONDANNOTATIONS>
+5  6  8
+5  7  8
+6  8  8
+7  9  8
+8  10  8
+9  10  8
+
+>  <PHARAO_TANIMOTO>
+1
+
+>  <PHARAO_TVERSKY_REF>
+1
+
+>  <PHARAO_TVERSKY_DB>
+1
+
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/alignit_Create_Phar_DB_6mol.phar	Mon May 22 03:02:39 2017 -0400
@@ -0,0 +1,84 @@
+3639
+HYBL	5.135	0.2327	0	0.7	0	0	0	0
+HDON	7.801	-0.2881	0	1	1	8.66511	-0.791402	0
+HDON	6.895	1.2674	0	1	1	6.88356	2.26733	0
+HDON	2.5369	-1.2673	0	1	1	1.67086	-1.76727	0
+HACC	7.3849	-1.6737	0	1	1	7.87483	-2.54546	0
+HACC	6.385	-1.6622	0	1	1	5.87501	-2.52238	0
+HACC	3.903	-1.6333	0	1	1	4.40301	-2.49932	0
+HACC	2.903	0.0987	0	1	1	2.40299	0.964719	0
+$$$$
+3440
+HYBL	2.76694	-3.69567	0	0.7	0	0	0	0
+HYBL	3.73203	0.8644	0	0.7	0	0	0	0
+HYBH	6.3301	0.3644	0	1	1	7.19612	0.864411	0
+HDON	3.732	-1.1356	0	1	1	4.59802	-1.63561	0
+HDON	3.732	3.8644	0	1	1	3.732	4.8644	0
+HACC	3.675	-3.2234	0	1	1	4.62607	-2.91443	0
+HACC	4.732	2.8644	0	1	1	5.732	2.8644	0
+HACC	2.732	2.8644	0	1	1	1.732	2.8644	0
+HACC	5.4641	-1.1356	0	1	1	5.4641	-2.1356	0
+$$$$
+5770
+HYBL	6.16242	1.84504	0	0.7	0	0	0	0
+HYBL	4.62364	2.39911	0	0.7	0	0	0	0
+HYBL	14.9777	-0.177867	0	0.7	0	0	0	0
+HDON	6.1621	0.9988	0	1	1	6.1603	-0.00119838	0
+HACC	10.954	-2.0697	0	1	1	10.282	-2.81028	0
+HACC	12.3536	-0.5153	0	1	1	12.6664	-1.46512	0
+HACC	9.2094	-2.5737	0	1	1	10.1851	-2.79299	0
+HACC	7.9357	-1.3999	0	1	1	6.96002	-1.1807	0
+HACC	12.7071	1.1803	0	1	1	12.3944	2.13016	0
+HACC	2.6726	1.9031	0	1	1	2.36798	0.950627	0
+HACC	16.3102	1.3136	0	1	1	17.2892	1.10959	0
+HACC	15.6031	-2.0776	0	1	1	16.582	-2.28179	0
+HACC	16.9356	-0.5862	0	1	1	17.2483	-1.53604	0
+HACC	8.6152	2.1163	0	1	1	7.62744	1.96034	0
+HYBL	7.40226	2.93747	0	0.7	0	0	0	0
+$$$$
+24847843
+HYBL	4.6212	11.4143	0	0.7	0	0	0	0
+HYBL	3.08244	11.9684	0	0.7	0	0	0	0
+HYBL	13.4365	9.39135	0	0.7	0	0	0	0
+HYBL	8.19057	2.12	0	0.7	0	0	0	0
+HDON	4.6209	10.5681	0	1	1	4.6191	9.5681	0
+HDON	10.8566	1.5992	0	1	1	11.7207	1.09594	0
+HDON	9.9505	3.1547	0	1	1	9.93887	4.15463	0
+HDON	5.5925	0.62	0	1	1	4.72648	0.119989	0
+HACC	9.4128	7.4995	0	1	1	8.74088	6.75888	0
+HACC	10.8123	9.0539	0	1	1	11.1249	8.10401	0
+HACC	7.6682	6.9956	0	1	1	8.64388	6.7764	0
+HACC	6.3945	8.1694	0	1	1	5.41882	8.3886	0
+HACC	11.1659	10.7495	0	1	1	10.8532	11.6994	0
+HACC	1.1314	11.4723	0	1	1	0.826806	10.5198	0
+HACC	14.769	10.8828	0	1	1	15.7479	10.6786	0
+HACC	14.0618	7.4917	0	1	1	15.0408	7.28767	0
+HACC	15.3944	8.9831	0	1	1	15.7072	8.03328	0
+HACC	10.4405	0.2136	0	1	1	10.9305	-0.658117	0
+HACC	9.4405	0.2252	0	1	1	8.93047	-0.634955	0
+HACC	6.9585	0.254	0	1	1	7.45851	-0.612019	0
+HACC	5.9585	1.986	0	1	1	5.45849	2.85202	0
+HACC	7.0739	11.6855	0	1	1	6.08703	11.524	0
+HYBL	5.86105	12.5068	0	0.7	0	0	0	0
+$$$$
+473727
+HYBL	6.1184	-0.1891	0	0.7	0	0	0	0
+HYBL	3.64759	-3.15249	0	0.7	0	0	0	0
+HYBL	7.8824	-0.189083	0	0.7	0	0	0	0
+HYBL	9.98896	-0.303677	0	0.7	0	0	0	0
+HYBL	7.87839	3.11341	0	0.7	0	0	0	0
+HACC	4.3062	0.6156	0	1	1	3.99553	1.56612	0
+HACC	7.8784	-1.2237	0	1	1	7.86695	-2.22363	0
+HYBL	3.0181	1.3932	0	0.7	0	0	0	0
+HYBL	2	-0.3701	0	0.7	0	0	0	0
+$$$$
+473726
+HYBL	5.41207	-0.1891	0	0.7	0	0	0	0
+HYBL	2.92103	-3.14557	0	0.7	0	0	0	0
+HYBL	7.17607	-0.189083	0	0.7	0	0	0	0
+HYBL	9.28261	-0.303677	0	0.7	0	0	0	0
+HYBL	7.17208	3.11341	0	0.7	0	0	0	0
+HACC	3.5998	0.6156	0	1	1	3.28913	1.56612	0
+HACC	7.172	-1.2237	0	1	1	7.16036	-2.22363	0
+HYBL	2.3117	1.3932	0	0.7	0	0	0	0
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/alignit_on_CID2244.phar	Mon May 22 03:02:39 2017 -0400
@@ -0,0 +1,7 @@
+2244
+HYBL	5.63852	-1.334	0	0.7	0	0	0	0
+HYBH	6.3301	1.44	0	1	1	7.19612	1.94001	0
+HACC	3.732	-0.06	0	1	1	3.7319	0.94	0
+HACC	4.5981	1.44	0	1	1	3.73208	1.94001	0
+HACC	2.866	-1.56	0	1	1	2.866	-2.56	0
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/reference.phar	Mon May 22 03:02:39 2017 -0400
@@ -0,0 +1,84 @@
+3639
+HYBL	5.135	0.2327	0	0.7	0	0	0	0
+HDON	7.801	-0.2881	0	1	1	8.66511	-0.791402	0
+HDON	6.895	1.2674	0	1	1	6.88356	2.26733	0
+HDON	2.5369	-1.2673	0	1	1	1.67086	-1.76727	0
+HACC	7.3849	-1.6737	0	1	1	7.87483	-2.54546	0
+HACC	6.385	-1.6622	0	1	1	5.87501	-2.52238	0
+HACC	3.903	-1.6333	0	1	1	4.40301	-2.49932	0
+HACC	2.903	0.0987	0	1	1	2.40299	0.964719	0
+$$$$
+3440
+HYBL	2.76694	-3.69567	0	0.7	0	0	0	0
+HYBL	3.73203	0.8644	0	0.7	0	0	0	0
+HYBH	6.3301	0.3644	0	1	1	7.19612	0.864411	0
+HDON	3.732	-1.1356	0	1	1	4.59802	-1.63561	0
+HDON	3.732	3.8644	0	1	1	3.732	4.8644	0
+HACC	3.675	-3.2234	0	1	1	4.62607	-2.91443	0
+HACC	4.732	2.8644	0	1	1	5.732	2.8644	0
+HACC	2.732	2.8644	0	1	1	1.732	2.8644	0
+HACC	5.4641	-1.1356	0	1	1	5.4641	-2.1356	0
+$$$$
+5770
+HYBL	6.16242	1.84504	0	0.7	0	0	0	0
+HYBL	4.62364	2.39911	0	0.7	0	0	0	0
+HYBL	14.9777	-0.177867	0	0.7	0	0	0	0
+HDON	6.1621	0.9988	0	1	1	6.1603	-0.00119838	0
+HACC	10.954	-2.0697	0	1	1	10.282	-2.81028	0
+HACC	12.3536	-0.5153	0	1	1	12.6664	-1.46512	0
+HACC	9.2094	-2.5737	0	1	1	10.1851	-2.79299	0
+HACC	7.9357	-1.3999	0	1	1	6.96002	-1.1807	0
+HACC	12.7071	1.1803	0	1	1	12.3944	2.13016	0
+HACC	2.6726	1.9031	0	1	1	2.36798	0.950627	0
+HACC	16.3102	1.3136	0	1	1	17.2892	1.10959	0
+HACC	15.6031	-2.0776	0	1	1	16.582	-2.28179	0
+HACC	16.9356	-0.5862	0	1	1	17.2483	-1.53604	0
+HACC	8.6152	2.1163	0	1	1	7.62744	1.96034	0
+HYBL	7.40226	2.93747	0	0.7	0	0	0	0
+$$$$
+24847843
+HYBL	4.6212	11.4143	0	0.7	0	0	0	0
+HYBL	8.19057	2.12	0	0.7	0	0	0	0
+HYBL	3.08244	11.9684	0	0.7	0	0	0	0
+HYBL	13.4365	9.39135	0	0.7	0	0	0	0
+HDON	4.6209	10.5681	0	1	1	4.6191	9.5681	0
+HDON	10.8566	1.5992	0	1	1	11.7207	1.09594	0
+HDON	9.9505	3.1547	0	1	1	9.93887	4.15463	0
+HDON	5.5925	0.62	0	1	1	4.72648	0.119989	0
+HACC	9.4128	7.4995	0	1	1	8.74088	6.75888	0
+HACC	10.8123	9.0539	0	1	1	11.1249	8.10401	0
+HACC	7.6682	6.9956	0	1	1	8.64388	6.7764	0
+HACC	6.3945	8.1694	0	1	1	5.41882	8.3886	0
+HACC	11.1659	10.7495	0	1	1	10.8532	11.6994	0
+HACC	1.1314	11.4723	0	1	1	0.826806	10.5198	0
+HACC	14.769	10.8828	0	1	1	15.7479	10.6786	0
+HACC	14.0618	7.4917	0	1	1	15.0408	7.28767	0
+HACC	15.3944	8.9831	0	1	1	15.7072	8.03328	0
+HACC	10.4405	0.2136	0	1	1	10.9305	-0.658117	0
+HACC	9.4405	0.2252	0	1	1	8.93047	-0.634955	0
+HACC	6.9585	0.254	0	1	1	7.45851	-0.612019	0
+HACC	5.9585	1.986	0	1	1	5.45849	2.85202	0
+HACC	7.0739	11.6855	0	1	1	6.08703	11.524	0
+HYBL	5.86105	12.5068	0	0.7	0	0	0	0
+$$$$
+473727
+HYBL	6.1184	-0.1891	0	0.7	0	0	0	0
+HYBL	7.8824	-0.189083	0	0.7	0	0	0	0
+HYBL	9.98896	-0.303677	0	0.7	0	0	0	0
+HYBL	3.64759	-3.15249	0	0.7	0	0	0	0
+HYBL	7.87839	3.11341	0	0.7	0	0	0	0
+HACC	4.3062	0.6156	0	1	1	3.99553	1.56612	0
+HACC	7.8784	-1.2237	0	1	1	7.86695	-2.22363	0
+HYBL	3.0181	1.3932	0	0.7	0	0	0	0
+HYBL	2	-0.3701	0	0.7	0	0	0	0
+$$$$
+473726
+HYBL	5.41207	-0.1891	0	0.7	0	0	0	0
+HYBL	7.17607	-0.189083	0	0.7	0	0	0	0
+HYBL	9.28261	-0.303677	0	0.7	0	0	0	0
+HYBL	2.92103	-3.14557	0	0.7	0	0	0	0
+HYBL	7.17208	3.11341	0	0.7	0	0	0	0
+HACC	3.5998	0.6156	0	1	1	3.28913	1.56612	0
+HACC	7.172	-1.2237	0	1	1	7.16036	-2.22363	0
+HYBL	2.3117	1.3932	0	0.7	0	0	0	0
+$$$$