
 CHEMBL252319

 37 37  0  0  0  0  0  0  0  0999 V2000
   10.5100    1.5231   -0.1382 C   0  0  0  0  0
    9.2529    2.0633    0.4761 C   0  0  0  0  0
    8.0453    2.0058   -0.2333 C   0  0  0  0  0
    6.8641    2.5283    0.3058 C   0  0  0  0  0
    6.8904    3.1047    1.5733 C   0  0  0  0  0
    8.0895    3.1644    2.2902 C   0  0  0  0  0
    9.2659    2.6517    1.7430 C   0  0  0  0  0
    5.7635    2.3813   -0.4904 O   0  0  0  0  0
    4.6318    3.2184   -0.2475 C   0  0  0  0  0
    4.8100    4.6139   -0.8567 C   0  0  0  0  0
    5.0569    4.5346   -2.3780 C   0  0  0  0  0
    5.0642    5.8966   -2.9539 N   0  0  0  0  0
    5.3191    5.8789   -4.4057 C   0  0  0  0  0
    4.1162    5.3554   -5.1932 C   0  0  0  0  0
    5.6470    7.3038   -4.8610 C   0  0  0  0  0
    3.6337    5.3968   -0.6113 O   0  0  0  0  0
   10.3466    0.5058   -0.5078 H   0  0  0  0  0
   11.3265    1.4830    0.5903 H   0  0  0  0  0
   10.8249    2.1618   -0.9696 H   0  0  0  0  0
    8.0193    1.5510   -1.2210 H   0  0  0  0  0
    5.9999    3.5015    2.0468 H   0  0  0  0  0
    8.1035    3.6072    3.2830 H   0  0  0  0  0
   10.1880    2.7091    2.3166 H   0  0  0  0  0
    4.3496    3.2618    0.8101 H   0  0  0  0  0
    3.7744    2.7316   -0.7301 H   0  0  0  0  0
    5.6520    5.1300   -0.3819 H   0  0  0  0  0
    4.2428    3.9569   -2.8287 H   0  0  0  0  0
    6.0054    4.0263   -2.5814 H   0  0  0  0  0
    5.8125    6.4263   -2.5007 H   0  0  0  0  0
    6.1941    5.2530   -4.6224 H   0  0  0  0  0
    3.2082    5.9219   -4.9595 H   0  0  0  0  0
    3.9219    4.2992   -4.9833 H   0  0  0  0  0
    4.2950    5.4398   -6.2707 H   0  0  0  0  0
    4.8135    7.9889   -4.6717 H   0  0  0  0  0
    5.8623    7.3247   -5.9351 H   0  0  0  0  0
    6.5306    7.6903   -4.3418 H   0  0  0  0  0
    3.6208    6.0547   -1.3381 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  2  0  0  0
  6 22  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252319

>  <PubChem CID>
12179890

>  <Formula>
C13H21NO2

>  <Molecular Weight>
223.316000

>  <IUPAC Name>
(2S)-1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC=C1)OCC(CNC(C)C)O

>  <Isomeric SMILES>
CC1=CC(=CC=C1)OC[C@H](CNC(C)C)O

>  <InChI Std. ID>
InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3/t12-/m0/s1

>  <InChI Key>
NXQMNKUGGYNLBY-LBPRGKRZSA-N

