
 CHEMBL115636

 52 53  0  0  0  0  0  0  0  0999 V2000
    4.2016    3.3325    6.2620 C   0  0  0  0  0
    5.1463    3.4361    5.1249 N   0  0  0  0  0
    6.3015    2.5252    5.2655 C   0  0  0  0  0
    4.3689    3.3853    3.6247 S   0  0  0  0  0
    3.9863    2.0197    3.3539 O   0  0  0  0  0
    3.4269    4.4732    3.5619 O   0  0  0  0  0
    5.6609    3.7874    2.6404 N   0  0  0  0  0
    5.3991    3.6188    1.1905 C   0  0  0  0  0
    6.6875    3.8492    0.3930 C   0  0  0  0  0
    7.3146    5.2072    0.6185 C   0  0  0  0  0
    6.6120    6.3832    0.3297 C   0  0  0  0  0
    7.1793    7.6390    0.5840 C   0  0  0  0  0
    8.4881    7.7024    1.0882 C   0  0  0  0  0
    9.2294    6.5383    1.3455 C   0  0  0  0  0
    8.6166    5.2974    1.1316 C   0  0  0  0  0
   10.6356    6.6580    1.8946 C   0  0  0  0  0
   11.6075    5.5845    1.4068 C   0  0  0  0  0
   12.9958    5.8717    1.8995 C   0  0  0  0  0
   13.6125    6.9151    1.7681 O   0  0  0  0  0
   13.5532    4.8191    2.5273 O   0  0  0  0  0
    6.4179    8.9098    0.2717 C   0  0  0  0  0
    5.0686    9.0254    0.9335 C   0  0  0  0  0
    3.9086    9.1493    0.1732 C   0  0  0  0  0
    2.6671    9.2831    0.6917 N   0  0  0  0  0
    2.5713    9.2926    2.0381 C   0  0  0  0  0
    3.6593    9.1798    2.8872 C   0  0  0  0  0
    4.9258    9.0469    2.3243 C   0  0  0  0  0
    3.9002    4.3380    6.5694 H   0  0  0  0  0
    4.6580    2.8375    7.1247 H   0  0  0  0  0
    3.3080    2.7582    5.9971 H   0  0  0  0  0
    6.7227    2.6035    6.2735 H   0  0  0  0  0
    7.1012    2.8110    4.5760 H   0  0  0  0  0
    6.0154    1.4848    5.0902 H   0  0  0  0  0
    5.9183    4.7549    2.8516 H   0  0  0  0  0
    4.6209    4.3227    0.8779 H   0  0  0  0  0
    5.0500    2.6000    0.9900 H   0  0  0  0  0
    6.4821    3.7354   -0.6785 H   0  0  0  0  0
    7.4078    3.0621    0.6524 H   0  0  0  0  0
    5.6066    6.3242   -0.0838 H   0  0  0  0  0
    8.9415    8.6750    1.2756 H   0  0  0  0  0
    9.1476    4.3778    1.3667 H   0  0  0  0  0
   10.5804    6.6382    2.9906 H   0  0  0  0  0
   11.0374    7.6430    1.6226 H   0  0  0  0  0
   11.6393    5.5333    0.3127 H   0  0  0  0  0
   11.3054    4.5966    1.7723 H   0  0  0  0  0
   14.4463    5.1341    2.7809 H   0  0  0  0  0
    6.3143    8.9734   -0.8195 H   0  0  0  0  0
    7.0069    9.7886    0.5647 H   0  0  0  0  0
    3.9412    9.1462   -0.9131 H   0  0  0  0  0
    1.5640    9.3982    2.4305 H   0  0  0  0  0
    3.5228    9.1935    3.9627 H   0  0  0  0  0
    5.7942    8.9571    2.9719 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  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  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
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL115636

>  <PubChem CID>
10810477

>  <Formula>
C19H25N3O4S

>  <Molecular Weight>
391.486000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C19H25N3O4S/c1-22(2)27(25,26)21-9-7-16-10-15(5-6-19(23)24)11-18(12-16)13-17-4-3-8-20-14-17/h3-4,8,10-12,14,21H,5-7,9,13H2,1-2H3,(H,23,24)

>  <InChI Key>
KYHWNHYXJBSHSD-UHFFFAOYSA-N

