
 CHEMBL558671

 54 55  0  0  0  0  0  0  0  0999 V2000
    3.7724   -1.3810    0.4107 C   0  0  0  0  0
    3.1200    0.0461   -0.4393 S   0  0  0  0  0
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    3.4956    1.3043    0.6407 N   0  0  0  0  0
    2.7413    1.3119    1.9252 C   0  0  0  0  0
    2.5009    2.7348    2.4266 C   0  0  0  0  0
    1.5832    2.7526    3.6501 C   0  0  0  0  0
    1.4679    4.1644    4.2282 C   0  0  0  0  0
    0.6044    4.1821    5.4883 C   0  0  0  0  0
    0.5314    5.5801    6.0891 C   0  0  0  0  0
   -0.2921    5.5680    7.3431 C   0  0  0  0  0
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    0.4399    5.3231    8.4460 O   0  0  0  0  0
    4.9404    1.6461    0.7521 C   0  0  0  0  0
    5.2177    3.1249    0.6099 C   0  0  0  0  0
    5.9136    3.8228    1.6033 C   0  0  0  0  0
    6.1400    5.1983    1.4812 C   0  0  0  0  0
    5.7039    5.9172    0.3552 C   0  0  0  0  0
    5.0355    5.1971   -0.6497 C   0  0  0  0  0
    4.7927    3.8237   -0.5253 C   0  0  0  0  0
    5.9318    7.3745    0.2426 C   0  0  0  0  0
    7.1483    7.9579    0.6415 C   0  0  0  0  0
    7.3579    9.3379    0.5552 C   0  0  0  0  0
    6.3556   10.1655    0.0589 C   0  0  0  0  0
    5.1450    9.6139   -0.3492 C   0  0  0  0  0
    4.9357    8.2341   -0.2549 C   0  0  0  0  0
    3.2563   -1.4988    1.3650 H   0  0  0  0  0
    4.8463   -1.2556    0.5570 H   0  0  0  0  0
    3.5876   -2.2565   -0.2158 H   0  0  0  0  0
    3.2845    0.7283    2.6775 H   0  0  0  0  0
    1.7659    0.8324    1.7910 H   0  0  0  0  0
    2.0666    3.3482    1.6277 H   0  0  0  0  0
    3.4520    3.1943    2.7072 H   0  0  0  0  0
    1.9808    2.0755    4.4159 H   0  0  0  0  0
    0.5890    2.3819    3.3730 H   0  0  0  0  0
    1.0396    4.8376    3.4757 H   0  0  0  0  0
    2.4689    4.5439    4.4683 H   0  0  0  0  0
    1.0152    3.4840    6.2285 H   0  0  0  0  0
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    0.0761    6.2896    5.3889 H   0  0  0  0  0
    1.5302    5.9673    6.3218 H   0  0  0  0  0
   -0.2196    5.3231    9.1713 H   0  0  0  0  0
    5.5361    1.1367   -0.0139 H   0  0  0  0  0
    5.3238    1.2758    1.7111 H   0  0  0  0  0
    6.2640    3.3116    2.4968 H   0  0  0  0  0
    6.6489    5.7118    2.2944 H   0  0  0  0  0
    4.6952    5.7001   -1.5529 H   0  0  0  0  0
    4.2598    3.3017   -1.3195 H   0  0  0  0  0
    7.9574    7.3357    1.0180 H   0  0  0  0  0
    8.3062    9.7628    0.8737 H   0  0  0  0  0
    6.5176   11.2377   -0.0104 H   0  0  0  0  0
    4.3583   10.2554   -0.7376 H   0  0  0  0  0
    3.9712    7.8358   -0.5635 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  5  1  0  0  0
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  5 15  1  0  0  0
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  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
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 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL558671

>  <PubChem CID>
22246983

>  <Formula>
C21H27NO4S

>  <Molecular Weight>
389.510000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)N(CCCCCCC(=O)O)CC1=CC=C(C=C1)C2=CC=CC=C2

>  <Isomeric SMILES>
CS(=O)(=O)N(CCCCCCC(=O)O)CC1=CC=C(C=C1)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C21H27NO4S/c1-27(25,26)22(16-8-3-2-7-11-21(23)24)17-18-12-14-20(15-13-18)19-9-5-4-6-10-19/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H,23,24)

>  <InChI Key>
DBNKUVNDIMWAQJ-UHFFFAOYSA-N

