
 CHEMBL550015

 56 55  0  0  0  0  0  0  0  0999 V2000
    4.6030    4.6787    0.1737 C   0  0  0  0  0
    4.0963    3.3364   -0.3665 C   0  0  0  0  0
    4.3792    3.2618   -1.8653 C   0  0  0  0  0
    4.7197    2.1852    0.4523 C   0  0  0  0  0
    4.1810    0.7749    0.1531 C   0  0  0  0  0
    4.8963    0.0737   -1.0070 C   0  0  0  0  0
    4.3218   -1.3203   -1.3057 C   0  0  0  0  0
    4.8171   -1.7992   -2.6728 C   0  0  0  0  0
    4.3206   -3.1724   -3.0141 N   0  0  0  0  0
    2.8418   -3.2051   -3.2492 C   0  0  0  0  0
    2.1981   -4.1884   -2.2703 C   0  0  0  0  0
    0.6840   -4.2661   -2.4764 C   0  0  0  0  0
    0.0654   -5.4108   -1.6715 C   0  0  0  0  0
   -1.4520   -5.4627   -1.8546 C   0  0  0  0  0
   -2.0597   -6.6607   -1.1348 C   0  0  0  0  0
   -3.5536   -6.6609   -1.2847 C   0  0  0  0  0
   -4.3518   -6.1138   -0.5443 O   0  0  0  0  0
   -3.9679   -7.3127   -2.3873 O   0  0  0  0  0
    5.2684   -3.8743   -4.2684 S   0  0  0  0  0
    4.8643   -3.2572   -5.5142 O   0  0  0  0  0
    6.6516   -3.8511   -3.8423 O   0  0  0  0  0
    4.7321   -5.5725   -4.2676 C   0  0  0  0  0
    4.3571   -0.0260    1.3257 O   0  0  0  0  0
    4.3568    4.7905    1.2348 H   0  0  0  0  0
    4.1402    5.5147   -0.3619 H   0  0  0  0  0
    5.6894    4.7659    0.0642 H   0  0  0  0  0
    3.0081    3.3149   -0.2254 H   0  0  0  0  0
    4.1029    4.1959   -2.3668 H   0  0  0  0  0
    3.7879    2.4714   -2.3360 H   0  0  0  0  0
    5.4404    3.0775   -2.0635 H   0  0  0  0  0
    4.5374    2.3964    1.5155 H   0  0  0  0  0
    5.8123    2.1939    0.3427 H   0  0  0  0  0
    3.1033    0.8229   -0.0365 H   0  0  0  0  0
    5.9627   -0.0379   -0.7728 H   0  0  0  0  0
    4.8324    0.6784   -1.9126 H   0  0  0  0  0
    3.2278   -1.2767   -1.2871 H   0  0  0  0  0
    4.6258   -2.0294   -0.5263 H   0  0  0  0  0
    5.9126   -1.7986   -2.6440 H   0  0  0  0  0
    4.5053   -1.0993   -3.4580 H   0  0  0  0  0
    2.6148   -3.5047   -4.2780 H   0  0  0  0  0
    2.3987   -2.2103   -3.1308 H   0  0  0  0  0
    2.4151   -3.8880   -1.2379 H   0  0  0  0  0
    2.6374   -5.1835   -2.4018 H   0  0  0  0  0
    0.4625   -4.4159   -3.5402 H   0  0  0  0  0
    0.2275   -3.3132   -2.1825 H   0  0  0  0  0
    0.3044   -5.2900   -0.6080 H   0  0  0  0  0
    0.5058   -6.3617   -1.9961 H   0  0  0  0  0
   -1.6973   -5.5143   -2.9229 H   0  0  0  0  0
   -1.9006   -4.5356   -1.4760 H   0  0  0  0  0
   -1.8266   -6.6415   -0.0643 H   0  0  0  0  0
   -1.6608   -7.6038   -1.5257 H   0  0  0  0  0
   -4.9434   -7.2159   -2.3671 H   0  0  0  0  0
    4.8787   -5.9903   -3.2705 H   0  0  0  0  0
    5.3508   -6.1136   -4.9875 H   0  0  0  0  0
    3.6880   -5.6281   -4.5770 H   0  0  0  0  0
    5.3056   -0.0328    1.5433 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 23  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
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 12 13  1  0  0  0
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 19 22  1  0  0  0
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 23 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL550015

>  <PubChem CID>
45270403

>  <Formula>
C16H33NO5S

>  <Molecular Weight>
351.502000

>  <IUPAC Name>
7-[(4-hydroxy-6-methylheptyl)-methylsulfonylamino]heptanoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C16H33NO5S/c1-14(2)13-15(18)9-8-12-17(23(3,21)22)11-7-5-4-6-10-16(19)20/h14-15,18H,4-13H2,1-3H3,(H,19,20)

>  <InChI Key>
ZVOQGQCKCWWWMA-UHFFFAOYSA-N

