
 CHEMBL551951

 59 58  0  0  0  0  0  0  0  0999 V2000
    7.2110    8.7300   -2.6571 C   0  0  0  0  0
    6.7355    7.2987   -2.4663 C   0  0  0  0  0
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    6.8967   -0.2951   -2.6469 C   0  0  0  0  0
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    6.5737   -2.7365   -4.8488 C   0  0  0  0  0
    8.7303    2.1495    0.4674 O   0  0  0  0  0
    6.4754    9.2996   -3.2338 H   0  0  0  0  0
    8.1621    8.7585   -3.1984 H   0  0  0  0  0
    7.3482    9.2302   -1.6932 H   0  0  0  0  0
    5.7660    7.3070   -1.9547 H   0  0  0  0  0
    6.5793    6.8390   -3.4492 H   0  0  0  0  0
    7.8853    6.9329   -0.6751 H   0  0  0  0  0
    8.7125    6.4811   -2.1677 H   0  0  0  0  0
    7.1105    4.5894   -2.4829 H   0  0  0  0  0
    6.2902    5.0240   -0.9808 H   0  0  0  0  0
    8.4735    4.6938    0.2636 H   0  0  0  0  0
    9.2265    4.1632   -1.2205 H   0  0  0  0  0
    6.8327    2.8075    0.1372 H   0  0  0  0  0
    8.5703    1.8795   -2.2144 H   0  0  0  0  0
    6.8763    2.3708   -2.3312 H   0  0  0  0  0
    6.2958    0.4867   -0.7186 H   0  0  0  0  0
    7.9742   -0.0405   -0.7936 H   0  0  0  0  0
    7.7792   -0.2432   -3.2927 H   0  0  0  0  0
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    2.7968   -3.1246   -1.3737 H   0  0  0  0  0
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    3.7562   -3.9528    1.4159 H   0  0  0  0  0
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    1.0749   -4.3197   -0.0311 H   0  0  0  0  0
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    1.9683   -5.2474    2.7616 H   0  0  0  0  0
    1.7264   -6.3143    1.3856 H   0  0  0  0  0
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    7.0915   -3.4107   -5.5352 H   0  0  0  0  0
    6.6741   -1.7082   -5.1981 H   0  0  0  0  0
    9.5804    2.0868   -0.0015 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 26  1  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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  6 24  1  0  0  0
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  7  8  1  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL551951

>  <PubChem CID>
9885481

>  <Formula>
C17H35NO5S

>  <Molecular Weight>
365.529000

>  <IUPAC Name>
7-[4-hydroxynonyl(methylsulfonyl)amino]heptanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC(CCCN(CCCCCCC(=O)O)S(=O)(=O)C)O

>  <Isomeric SMILES>
CCCCCC(CCCN(CCCCCCC(=O)O)S(=O)(=O)C)O

>  <InChI Std. ID>
InChI=1S/C17H35NO5S/c1-3-4-7-11-16(19)12-10-15-18(24(2,22)23)14-9-6-5-8-13-17(20)21/h16,19H,3-15H2,1-2H3,(H,20,21)

>  <InChI Key>
AZJVIHQWXFKTDB-UHFFFAOYSA-N

