<?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_but-2-yne-1_4-diol">
 <formula concise=" C 4 H 6 O 2 "/>
 <identifier version="InChI/1">
  <basic>1/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2</basic>
 </identifier>
 <name convention="IUPAC">But-2-yne-1,4-diol</name>
 <atomArray>
  <atom id="a1" elementType="C" x3="0.589445" y3="0.190529" z3="-0.096238"/>
  <atom id="a2" elementType="C" x3="-0.596968" y3="0.179628" z3="0.019026"/>
  <atom id="a3" elementType="C" x3="2.031063" y3="0.207955" z3="-0.249785"/>
  <atom id="a4" elementType="C" x3="-2.038871" y3="0.177436" z3="0.170368"/>
  <atom id="a5" elementType="O" x3="2.726047" y3="0.134014" z3="0.966967"/>
  <atom id="a6" elementType="O" x3="-2.651705" y3="-0.989054" z3="-0.312443"/>
  <atom id="a7" elementType="H" x3="2.369398" y3="1.166366" z3="-0.682924"/>
  <atom id="a8" elementType="H" x3="2.335704" y3="-0.612113" z3="-0.930555"/>
  <atom id="a9" elementType="H" x3="-2.460623" y3="1.079108" z3="-0.317346"/>
  <atom id="a10" elementType="H" x3="-2.319579" y3="0.193834" z3="1.238834"/>
  <atom id="a11" elementType="H" x3="2.432876" y3="-0.645774" z3="1.421168"/>
  <atom id="a12" elementType="H" x3="-2.416787" y3="-1.081927" z3="-1.227072"/>
 </atomArray>
 <bondArray>
  <bond atomRefs2="a1 a2" order="3"/>
  <bond atomRefs2="a1 a3" order="1"/>
  <bond atomRefs2="a2 a4" order="1"/>
  <bond atomRefs2="a3 a5" order="1"/>
  <bond atomRefs2="a4 a6" order="1"/>
  <bond atomRefs2="a3 a7" order="1"/>
  <bond atomRefs2="a3 a8" order="1"/>
  <bond atomRefs2="a4 a9" order="1"/>
  <bond atomRefs2="a4 a10" order="1"/>
  <bond atomRefs2="a5 a11" order="1"/>
  <bond atomRefs2="a6 a12" order="1"/>
 </bondArray>
 <list>
  <propertyList>
   <property dictRef="cml:molwt" title="molecular weight">
    <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">86.0892</scalar>
   </property>
   <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
    <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">86.0367794</scalar>
   </property>
   <property dictRef="cml:mpt" title="melting point">
    <scalar dataType="xsd:decimal" errorValue="2.0" dictRef="cml:mpt" units="unit:celsius">56</scalar>
   </property>
   <property dictRef="cml:bpt" title="boiling point">
    <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">238</scalar>
   </property>
  </propertyList>
 </list>
</molecule>
