
 CHEMBL553468

 56 56  0  0  0  0  0  0  0  0999 V2000
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    6.6003    4.4885   -3.2481 C   0  0  0  0  0
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    7.8783    2.5290   -6.3498 C   0  0  0  0  0
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    3.0041   -2.1652    0.2088 H   0  0  0  0  0
    5.9728   -0.5695    1.5723 H   0  0  0  0  0
    4.8434   -1.9097    1.6292 H   0  0  0  0  0
    4.3544   -0.3280    2.2551 H   0  0  0  0  0
    2.6006    1.0815   -1.4802 H   0  0  0  0  0
    2.5534    3.4801   -1.8230 H   0  0  0  0  0
    6.0331    3.9307    0.6699 H   0  0  0  0  0
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    5.4162    6.2221   -3.7369 H   0  0  0  0  0
    4.4612    4.8515   -3.2376 H   0  0  0  0  0
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    7.5220    5.0512   -3.0589 H   0  0  0  0  0
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    7.7981    3.3470   -7.0765 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL553468

>  <PubChem CID>
16048029

>  <Formula>
C19H31NO4S

>  <Molecular Weight>
369.520000

>  <IUPAC Name>
7-[(4-tert-butylphenyl)methyl-methylsulfonylamino]heptanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CCCCCCC(=O)O)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CCCCCCC(=O)O)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C19H31NO4S/c1-19(2,3)17-12-10-16(11-13-17)15-20(25(4,23)24)14-8-6-5-7-9-18(21)22/h10-13H,5-9,14-15H2,1-4H3,(H,21,22)

>  <InChI Key>
BWVXTDRTJMUKCK-UHFFFAOYSA-N

