
 CHEMBL324059

 59 60  0  0  0  0  0  0  0  0999 V2000
    4.7751   -0.6651    3.5057 C   0  0  0  0  0
    4.3192   -0.2825    2.0805 C   0  0  0  0  0
    4.8442   -1.3541    1.1114 C   0  0  0  0  0
    2.7835   -0.2820    2.0564 C   0  0  0  0  0
    4.9136    1.1104    1.7683 C   0  0  0  0  0
    4.4684    1.8370    0.1875 S   0  0  0  0  0
    5.0230    1.0475   -0.8874 O   0  0  0  0  0
    3.0737    2.2156    0.2268 O   0  0  0  0  0
    5.3143    3.2914    0.2275 N   0  0  0  0  0
    6.7830    3.2580    0.1911 C   0  0  0  0  0
    7.3289    4.6635   -0.0697 C   0  0  0  0  0
    8.8376    4.6683   -0.0787 C   0  0  0  0  0
    9.5548    4.6655    1.1260 C   0  0  0  0  0
   10.9559    4.6249    1.1298 C   0  0  0  0  0
   11.6381    4.6037   -0.0948 C   0  0  0  0  0
   10.9379    4.6060   -1.3081 C   0  0  0  0  0
    9.5380    4.6367   -1.2906 C   0  0  0  0  0
   11.6826    4.6205   -2.6187 C   0  0  0  0  0
   11.9581    6.0437   -3.0810 C   0  0  0  0  0
   12.6924    6.0163   -4.3859 C   0  0  0  0  0
   13.8980    5.9137   -4.5303 O   0  0  0  0  0
   11.8693    6.0666   -5.4504 O   0  0  0  0  0
   11.7217    4.6352    2.4323 C   0  0  0  0  0
   12.0720    6.0175    2.9109 C   0  0  0  0  0
   11.2087    6.7329    3.7356 C   0  0  0  0  0
   11.4530    7.9811    4.1942 N   0  0  0  0  0
   12.6109    8.5533    3.8021 C   0  0  0  0  0
   13.5350    7.9344    2.9772 C   0  0  0  0  0
   13.2581    6.6477    2.5250 C   0  0  0  0  0
    4.4114    0.0578    4.2450 H   0  0  0  0  0
    5.8685   -0.6949    3.5771 H   0  0  0  0  0
    4.3971   -1.6525    3.7946 H   0  0  0  0  0
    5.9376   -1.3268    1.0449 H   0  0  0  0  0
    4.4387   -1.2261    0.1035 H   0  0  0  0  0
    4.5583   -2.3590    1.4431 H   0  0  0  0  0
    2.3773    0.5130    2.6913 H   0  0  0  0  0
    2.3846   -1.2352    2.4228 H   0  0  0  0  0
    2.3923   -0.1445    1.0437 H   0  0  0  0  0
    6.0063    1.0471    1.7887 H   0  0  0  0  0
    4.5962    1.8343    2.5289 H   0  0  0  0  0
    4.8642    4.0030    0.8033 H   0  0  0  0  0
    7.1272    2.5773   -0.5952 H   0  0  0  0  0
    7.1576    2.8923    1.1526 H   0  0  0  0  0
    6.9704    5.3613    0.6981 H   0  0  0  0  0
    6.9433    5.0483   -1.0225 H   0  0  0  0  0
    9.0165    4.6953    2.0712 H   0  0  0  0  0
   12.7267    4.5894   -0.1045 H   0  0  0  0  0
    8.9892    4.6394   -2.2315 H   0  0  0  0  0
   11.1043    4.0762   -3.3763 H   0  0  0  0  0
   12.6226    4.0630   -2.5148 H   0  0  0  0  0
   12.5724    6.5924   -2.3568 H   0  0  0  0  0
   11.0326    6.6210   -3.1975 H   0  0  0  0  0
   12.4714    6.0227   -6.2227 H   0  0  0  0  0
   12.6373    4.0381    2.3251 H   0  0  0  0  0
   11.1415    4.1118    3.2042 H   0  0  0  0  0
   10.2637    6.3103    4.0654 H   0  0  0  0  0
   12.7825    9.5573    4.1798 H   0  0  0  0  0
   14.4482    8.4435    2.6904 H   0  0  0  0  0
   13.9665    6.1444    1.8725 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
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 16 18  1  0  0  0
 17 48  1  0  0  0
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 19 20  1  0  0  0
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 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
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 28 58  1  0  0  0
 29 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL324059

>  <PubChem CID>
10669723

>  <Formula>
C22H30N2O4S

>  <Molecular Weight>
418.552000

>  <IUPAC Name>
3-[3-[2-(2,2-dimethylpropylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)CS(=O)(=O)NCCC1=CC(=CC(=C1)CCC(=O)O)CC2=CN=CC=C2

>  <Isomeric SMILES>
CC(C)(C)CS(=O)(=O)NCCC1=CC(=CC(=C1)CCC(=O)O)CC2=CN=CC=C2

>  <InChI Std. ID>
InChI=1S/C22H30N2O4S/c1-22(2,3)16-29(27,28)24-10-8-18-11-17(6-7-21(25)26)12-20(13-18)14-19-5-4-9-23-15-19/h4-5,9,11-13,15,24H,6-8,10,14,16H2,1-3H3,(H,25,26)

>  <InChI Key>
JABUGNFZMXGDBR-UHFFFAOYSA-N

