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<?xml version="1.0" encoding="UTF-8"?>
<cml convention="cmlDict:cmllite" xmlns="http://www.xml-cml.org/schema" xmlns:cmlDict="http://www.xml-cml.org/dictionary/cml/" xmlns:nameDict="http://www.xml-cml.org/dictionary/cml/name/">
<molecule id="m1">
<name dictRef="nameDict:unknown">(5Z)-5-[(2E)-2-Methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-acetic acid tetrahydrofuran </name>
<atomArray>
<atom id="a1" elementType="C">
<label value="1" dictRef="cmlDict:locant"/>
<label value="C" dictRef="cmlDict:locant"/>
</atom>
<atom id="a28" elementType="H"/>
<atom id="a29" elementType="H"/>
<atom id="a30" elementType="H"/>
<atom id="a2" elementType="C" hydrogenCount="0">
<label value="1" dictRef="cmlDict:locant"/>
</atom>
<atom id="a3" elementType="C">
<label value="2" dictRef="cmlDict:locant"/>
</atom>
<atom id="a4" elementType="C">
<label value="3" dictRef="cmlDict:locant"/>
</atom>
<atom id="a5" elementType="C">
<label value="4" dictRef="cmlDict:locant"/>
</atom>
<atom id="a6" elementType="C">
<label value="5" dictRef="cmlDict:locant"/>
</atom>
<atom id="a7" elementType="C">
<label value="6" dictRef="cmlDict:locant"/>
</atom>
<atom id="a31" elementType="H"/>
<atom id="a32" elementType="H"/>
<atom id="a33" elementType="H"/>
<atom id="a34" elementType="H"/>
<atom id="a35" elementType="H"/>
<atom id="a8" elementType="C">
<label value="1" dictRef="cmlDict:locant"/>
</atom>
<atom id="a9" elementType="C" hydrogenCount="0">
<label value="2" dictRef="cmlDict:locant"/>
</atom>
<atom id="a10" elementType="C">
<label value="3" dictRef="cmlDict:locant"/>
</atom>
<atom id="a36" elementType="H"/>
<atom id="a37" elementType="H"/>
<atom id="a11" elementType="O" hydrogenCount="0">
<label value="O" dictRef="cmlDict:locant"/>
</atom>
<atom id="a12" elementType="S" hydrogenCount="0">
<label value="1" dictRef="cmlDict:locant"/>
<label value="S" dictRef="cmlDict:locant"/>
</atom>
<atom id="a13" elementType="S" hydrogenCount="0">
<label value="1" dictRef="cmlDict:locant"/>
<label value="S" dictRef="cmlDict:locant"/>
</atom>
<atom id="a14" elementType="C" hydrogenCount="0">
<label value="2" dictRef="cmlDict:locant"/>
</atom>
<atom id="a15" elementType="N" hydrogenCount="0">
<label value="3" dictRef="cmlDict:locant"/>
<label value="N" dictRef="cmlDict:locant"/>
</atom>
<atom id="a16" elementType="C" hydrogenCount="0">
<label value="4" dictRef="cmlDict:locant"/>
</atom>
<atom id="a17" elementType="C" hydrogenCount="0">
<label value="5" dictRef="cmlDict:locant"/>
</atom>
<atom id="a18" elementType="C" hydrogenCount="0">
<label value="C'" dictRef="cmlDict:locant"/>
</atom>
<atom id="a19" elementType="C">
<label value="C" dictRef="cmlDict:locant"/>
<label value="alpha" dictRef="cmlDict:locant"/>
</atom>
<atom id="a21" elementType="O" hydrogenCount="0">
<label value="O'" dictRef="cmlDict:locant"/>
<label value="beta" dictRef="cmlDict:locant"/>
</atom>
<atom id="a22" elementType="O">
<label value="O" dictRef="cmlDict:locant"/>
<label value="gamma" dictRef="cmlDict:locant"/>
</atom>
<atom id="a38" elementType="H"/>
<atom id="a39" elementType="H"/>
<atom id="a40" elementType="H"/>
<atom id="a23" elementType="O" hydrogenCount="0">
<label value="1" dictRef="cmlDict:locant"/>
<label value="O" dictRef="cmlDict:locant"/>
</atom>
<atom id="a24" elementType="C">
<label value="2" dictRef="cmlDict:locant"/>
</atom>
<atom id="a25" elementType="C">
<label value="3" dictRef="cmlDict:locant"/>
</atom>
<atom id="a26" elementType="C">
<label value="4" dictRef="cmlDict:locant"/>
</atom>
<atom id="a27" elementType="C">
<label value="5" dictRef="cmlDict:locant"/>
</atom>
<atom id="a41" elementType="H"/>
<atom id="a42" elementType="H"/>
<atom id="a43" elementType="H"/>
<atom id="a44" elementType="H"/>
<atom id="a45" elementType="H"/>
<atom id="a46" elementType="H"/>
<atom id="a47" elementType="H"/>
<atom id="a48" elementType="H"/>
</atomArray>
<bondArray>
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<bond id="a1_a29" atomRefs2="a1 a29" order="S"/>
<bond id="a1_a30" atomRefs2="a1 a30" order="S"/>
<bond id="a2_a3" atomRefs2="a2 a3" order="D"/>
<bond id="a3_a4" atomRefs2="a3 a4" order="S"/>
<bond id="a4_a5" atomRefs2="a4 a5" order="D"/>
<bond id="a5_a6" atomRefs2="a5 a6" order="S"/>
<bond id="a6_a7" atomRefs2="a6 a7" order="D"/>
<bond id="a7_a2" atomRefs2="a7 a2" order="S"/>
<bond id="a3_a31" atomRefs2="a3 a31" order="S"/>
<bond id="a4_a32" atomRefs2="a4 a32" order="S"/>
<bond id="a5_a33" atomRefs2="a5 a33" order="S"/>
<bond id="a6_a34" atomRefs2="a6 a34" order="S"/>
<bond id="a7_a35" atomRefs2="a7 a35" order="S"/>
<bond id="a8_a9" atomRefs2="a8 a9" order="S"/>
<bond id="a9_a10" atomRefs2="a9 a10" order="D">
<bondStereo atomRefs4="a8 a9 a10 a2">T</bondStereo>
</bond>
<bond id="a8_a36" atomRefs2="a8 a36" order="S"/>
<bond id="a10_a37" atomRefs2="a10 a37" order="S"/>
<bond id="a2_a10" atomRefs2="a2 a10" order="S"/>
<bond id="a1_a9" atomRefs2="a1 a9" order="S"/>
<bond id="a13_a14" atomRefs2="a13 a14" order="S"/>
<bond id="a14_a15" atomRefs2="a14 a15" order="S"/>
<bond id="a15_a16" atomRefs2="a15 a16" order="S"/>
<bond id="a16_a17" atomRefs2="a16 a17" order="S"/>
<bond id="a13_a17" atomRefs2="a13 a17" order="S"/>
<bond id="a18_a19" atomRefs2="a18 a19" order="S"/>
<bond id="a18_a21" atomRefs2="a18 a21" order="D"/>
<bond id="a18_a22" atomRefs2="a18 a22" order="S"/>
<bond id="a19_a15" atomRefs2="a19 a15" order="S"/>
<bond id="a19_a38" atomRefs2="a19 a38" order="S"/>
<bond id="a19_a39" atomRefs2="a19 a39" order="S"/>
<bond id="a22_a40" atomRefs2="a22 a40" order="S"/>
<bond id="a12_a14" atomRefs2="a12 a14" order="D"/>
<bond id="a11_a16" atomRefs2="a11 a16" order="D"/>
<bond id="a8_a17" atomRefs2="a8 a17" order="D">
<bondStereo atomRefs4="a9 a8 a17 a13">C</bondStereo>
</bond>
<bond id="a23_a24" atomRefs2="a23 a24" order="S"/>
<bond id="a24_a25" atomRefs2="a24 a25" order="S"/>
<bond id="a25_a26" atomRefs2="a25 a26" order="S"/>
<bond id="a26_a27" atomRefs2="a26 a27" order="S"/>
<bond id="a23_a27" atomRefs2="a23 a27" order="S"/>
<bond id="a24_a41" atomRefs2="a24 a41" order="S"/>
<bond id="a24_a42" atomRefs2="a24 a42" order="S"/>
<bond id="a25_a43" atomRefs2="a25 a43" order="S"/>
<bond id="a25_a44" atomRefs2="a25 a44" order="S"/>
<bond id="a26_a45" atomRefs2="a26 a45" order="S"/>
<bond id="a26_a46" atomRefs2="a26 a46" order="S"/>
<bond id="a27_a47" atomRefs2="a27 a47" order="S"/>
<bond id="a27_a48" atomRefs2="a27 a48" order="S"/>
</bondArray>
</molecule>
</cml>
|
