
 SCHEMBL1279146

 42 43  0  0  0  0  0  0  0  0999 V2000
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    2.1716   -0.0539    0.3696 O   0  0  0  0  0
    2.7882    1.1615    0.2375 C   0  0  0  0  0
    2.1577    2.4006    0.2883 C   0  0  0  0  0
    2.9042    3.5682    0.1157 C   0  0  0  0  0
    4.2991    3.5262   -0.0496 C   0  0  0  0  0
    4.9291    2.2681   -0.1273 C   0  0  0  0  0
    4.1706    1.0998    0.0246 C   0  0  0  0  0
    6.2887    2.2793   -0.3279 O   0  0  0  0  0
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    5.1034    4.7521   -0.1999 C   0  0  0  0  0
    5.2603    5.7235    0.7099 C   0  0  0  0  0
    6.0991    6.9153    0.4225 C   0  0  0  0  0
    6.6538    7.1171   -0.6491 O   0  0  0  0  0
    6.1231    7.7624    1.5179 N   0  0  0  0  0
    5.3473    7.3933    2.5973 C   0  0  0  0  0
    5.0909    8.2381    4.0122 S   0  0  0  0  0
    4.6071    5.8283    2.2918 S   0  0  0  0  0
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    7.2881    9.2570    2.4276 H   0  0  0  0  0
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    7.1736   13.1127    1.3581 H   0  0  0  0  0
    0.9974    5.7719   -1.1407 H   0  0  0  0  0
    1.8751    4.4377   -1.9077 H   0  0  0  0  0
    2.7324    5.9464   -1.4506 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279146

>  <PubChem CID>
57945018

>  <Formula>
C16H17NO6S2

>  <Molecular Weight>
383.433000

>  <IUPAC Name>
3-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC(=C(C(=C1)OC)C=C2C(=O)N(C(=S)S2)CCC(=O)O)OC

>  <Isomeric SMILES>
COC1=CC(=C(C(=C1)OC)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)O)OC

>  <InChI Std. ID>
InChI=1S/C16H17NO6S2/c1-21-9-6-11(22-2)10(12(7-9)23-3)8-13-15(20)17(16(24)25-13)5-4-14(18)19/h6-8H,4-5H2,1-3H3,(H,18,19)/b13-8-

>  <InChI Key>
OJXFWHIOTYOGPI-JYRVWZFOSA-N

