
 MLS000096514

 34 37  0  0  0  0  0  0  0  0999 V2000
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    1.4667    1.5757   -0.8879 O   0  0  0  0  0
    2.2602    0.4760   -1.0837 C   0  0  0  0  0
    3.4485    0.5310   -1.3540 O   0  0  0  0  0
    1.4391   -0.7810   -0.8813 C   0  0  0  0  0
    1.8090   -1.8297   -1.7658 O   0  0  0  0  0
    1.3744   -3.0661   -1.3866 C   0  0  0  0  0
    0.6824   -3.2634   -0.3942 O   0  0  0  0  0
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    2.5506   -3.9163   -3.5033 C   0  0  0  0  0
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    2.6434   -7.9992   -5.0415 N   0  0  0  0  0
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    2.6735  -10.0614   -3.9148 C   0  0  0  0  0
    2.4462   -8.9233   -2.6477 S   0  0  0  0  0
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    1.5664   -1.0690    0.1708 H   0  0  0  0  0
    2.8602   -2.9558   -3.9006 H   0  0  0  0  0
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    2.9632   -9.6072   -7.2683 H   0  0  0  0  0
    3.1425  -12.0884   -7.1694 H   0  0  0  0  0
    3.0354  -13.2595   -4.9932 H   0  0  0  0  0
    2.7295  -11.9736   -2.8839 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000096514

>  <PubChem CID>
2997660

>  <Formula>
C16H11NO4S2

>  <Molecular Weight>
345.387000

>  <IUPAC Name>
(2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1COC(=O)C1OC(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3

>  <Isomeric SMILES>
C1COC(=O)C1OC(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C16H11NO4S2/c18-15-10(7-8-20-15)21-16(19)13-6-5-12(22-13)14-17-9-3-1-2-4-11(9)23-14/h1-6,10H,7-8H2

>  <InChI Key>
AKUDASUHMBZVPZ-UHFFFAOYSA-N

