
 CHEMBL559623

 53 52  0  0  0  0  0  0  0  0999 V2000
    8.2234    8.6504   -3.4391 C   0  0  0  0  0
    7.5498    7.2889   -3.3945 C   0  0  0  0  0
    7.7680    6.5913   -2.0503 C   0  0  0  0  0
    7.1317    5.2000   -2.0510 C   0  0  0  0  0
    7.3784    4.4546   -0.7367 C   0  0  0  0  0
    6.7352    3.0582   -0.6984 C   0  0  0  0  0
    7.3355    2.0983   -1.7308 C   0  0  0  0  0
    6.6737    0.7130   -1.7332 C   0  0  0  0  0
    7.1784   -0.0858   -2.9385 C   0  0  0  0  0
    6.5560   -1.4471   -3.0246 N   0  0  0  0  0
    5.1067   -1.3863   -3.3956 C   0  0  0  0  0
    4.2801   -2.0706   -2.3061 C   0  0  0  0  0
    2.8008   -2.1254   -2.6874 C   0  0  0  0  0
    1.9961   -2.9536   -1.6923 C   0  0  0  0  0
    0.5517   -2.9963   -2.0964 C   0  0  0  0  0
   -0.3138   -2.2089   -1.7560 O   0  0  0  0  0
    0.2794   -3.9965   -2.9529 O   0  0  0  0  0
    7.5078   -2.4974   -4.0020 S   0  0  0  0  0
    7.2836   -2.1268   -5.3842 O   0  0  0  0  0
    8.8465   -2.5226   -3.4484 O   0  0  0  0  0
    6.7710   -4.0915   -3.7088 C   0  0  0  0  0
    6.9085    2.5127    0.6081 O   0  0  0  0  0
    8.0497    9.1260   -4.4098 H   0  0  0  0  0
    9.3046    8.5574   -3.2964 H   0  0  0  0  0
    7.8278    9.3104   -2.6610 H   0  0  0  0  0
    7.9490    6.6681   -4.2055 H   0  0  0  0  0
    6.4763    7.4106   -3.5796 H   0  0  0  0  0
    7.3377    7.1968   -1.2438 H   0  0  0  0  0
    8.8432    6.5029   -1.8530 H   0  0  0  0  0
    7.5489    4.6335   -2.8898 H   0  0  0  0  0
    6.0524    5.2889   -2.2241 H   0  0  0  0  0
    6.9860    5.0471    0.1000 H   0  0  0  0  0
    8.4570    4.3663   -0.5530 H   0  0  0  0  0
    5.6562    3.1531   -0.8652 H   0  0  0  0  0
    8.4077    1.9704   -1.5339 H   0  0  0  0  0
    7.2356    2.5262   -2.7332 H   0  0  0  0  0
    5.5855    0.8296   -1.7730 H   0  0  0  0  0
    6.9042    0.1766   -0.8051 H   0  0  0  0  0
    8.2656   -0.1795   -2.8374 H   0  0  0  0  0
    6.9803    0.4584   -3.8702 H   0  0  0  0  0
    4.9298   -1.8734   -4.3604 H   0  0  0  0  0
    4.7718   -0.3509   -3.5245 H   0  0  0  0  0
    4.3998   -1.5373   -1.3552 H   0  0  0  0  0
    4.6504   -3.0881   -2.1388 H   0  0  0  0  0
    2.6910   -2.5557   -3.6907 H   0  0  0  0  0
    2.3948   -1.1073   -2.7388 H   0  0  0  0  0
    2.0591   -2.5341   -0.6827 H   0  0  0  0  0
    2.3776   -3.9803   -1.6300 H   0  0  0  0  0
   -0.6766   -3.8933   -3.1448 H   0  0  0  0  0
    6.7900   -4.2998   -2.6382 H   0  0  0  0  0
    7.3715   -4.8346   -4.2383 H   0  0  0  0  0
    5.7542   -4.1043   -4.1025 H   0  0  0  0  0
    7.8632    2.4673    0.7910 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 22  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL559623

>  <PubChem CID>
45269574

>  <Formula>
C15H31NO5S

>  <Molecular Weight>
337.475000

>  <IUPAC Name>
5-[4-hydroxynonyl(methylsulfonyl)amino]pentanoic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C15H31NO5S/c1-3-4-5-9-14(17)10-8-13-16(22(2,20)21)12-7-6-11-15(18)19/h14,17H,3-13H2,1-2H3,(H,18,19)

>  <InChI Key>
VRTKPBQFJXUKIN-UHFFFAOYSA-N

