
 CHEMBL113167

 76 78  0  0  0  0  0  0  0  0999 V2000
    1.8744    0.0549    2.7495 C   0  0  0  0  0
    2.3944    0.0334    1.4250 O   0  0  0  0  0
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   14.1834   15.5378    5.7582 C   0  0  0  0  0
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   13.6199   13.3253    4.9888 C   0  0  0  0  0
   14.7548   13.7385    7.1279 O   0  0  0  0  0
   15.1031   12.3602    7.2032 C   0  0  0  0  0
   13.5213   12.1456   -3.1643 C   0  0  0  0  0
   13.6451   13.4768   -3.2877 C   0  0  0  0  0
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   13.3767   13.3910   -5.6276 O   0  0  0  0  0
    1.3510   -0.8910    2.9172 H   0  0  0  0  0
    1.1486    0.8659    2.8754 H   0  0  0  0  0
    2.6779    0.1255    3.4891 H   0  0  0  0  0
    2.6866    0.5049   -1.0444 H   0  0  0  0  0
    3.6318    2.5337   -2.0815 H   0  0  0  0  0
    4.3149    4.1910    1.8392 H   0  0  0  0  0
    3.3796    2.1831    2.8621 H   0  0  0  0  0
    4.4361    5.6179   -0.1666 H   0  0  0  0  0
    4.1234    4.9740   -1.7662 H   0  0  0  0  0
    6.3088    3.7775   -1.7661 H   0  0  0  0  0
    6.6184    4.2825   -0.1078 H   0  0  0  0  0
    6.6016    6.6748   -0.8103 H   0  0  0  0  0
    6.2785    6.1957   -2.4782 H   0  0  0  0  0
    8.4265    4.9639   -2.5826 H   0  0  0  0  0
    8.7400    5.3117   -0.8805 H   0  0  0  0  0
    8.7599    7.7563   -1.3665 H   0  0  0  0  0
    8.4441    7.4342   -3.0725 H   0  0  0  0  0
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   10.6370    8.7304   -3.4930 H   0  0  0  0  0
   12.7423    7.5972   -3.8630 H   0  0  0  0  0
   13.0840    7.4051   -2.1639 H   0  0  0  0  0
   13.6554    9.8216    1.5962 H   0  0  0  0  0
   13.3598    8.3991   -0.3646 H   0  0  0  0  0
   14.3316   13.5202    1.3015 H   0  0  0  0  0
   14.7071   12.1121    2.3130 H   0  0  0  0  0
   12.6893   15.6963    2.7126 H   0  0  0  0  0
   13.6561   17.1671    4.4512 H   0  0  0  0  0
   14.6096   16.1894    6.5175 H   0  0  0  0  0
   13.5726   12.2496    5.1293 H   0  0  0  0  0
   15.6702   12.2087    8.1265 H   0  0  0  0  0
   15.7465   12.0679    6.3654 H   0  0  0  0  0
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   13.3711   11.5255   -4.0430 H   0  0  0  0  0
   13.7959   14.1189   -2.4268 H   0  0  0  0  0
   13.3607   14.0133   -6.3835 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL113167

>  <PubChem CID>
23257891

>  <Formula>
C31H37NO6S

>  <Molecular Weight>
551.698000

>  <IUPAC Name>
(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]pyridin-2-yl]prop-2-enoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)CCCCCCCCOC2=C(N=C(C=C2)CS(=O)C3=CC=CC(=C3)OC)C=CC(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CCCCCCCCOC2=C(N=C(C=C2)CS(=O)C3=CC=CC(=C3)OC)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C31H37NO6S/c1-36-26-16-13-24(14-17-26)10-7-5-3-4-6-8-21-38-30-19-15-25(32-29(30)18-20-31(33)34)23-39(35)28-12-9-11-27(22-28)37-2/h9,11-20,22H,3-8,10,21,23H2,1-2H3,(H,33,34)/b20-18+

>  <InChI Key>
DGJQLSJCNGPQKI-CZIZESTLSA-N

