
 CHEMBL6920

 37 37  0  0  0  0  0  0  0  0999 V2000
   -1.7641   -7.2763   -2.4239 C   0  0  0  0  0
   -1.6936   -5.7998   -2.6948 C   0  0  0  0  0
   -2.7733   -5.1578   -3.3204 C   0  0  0  0  0
   -2.7189   -3.7954   -3.6108 C   0  0  0  0  0
   -1.5763   -3.0643   -3.3001 C   0  0  0  0  0
   -0.4904   -3.6932   -2.6877 C   0  0  0  0  0
   -0.5493   -5.0538   -2.3667 C   0  0  0  0  0
    0.4703   -5.7383   -1.7542 O   0  0  0  0  0
    1.3360   -4.9467   -0.9246 C   0  0  0  0  0
    2.0069   -5.8910    0.0826 C   0  0  0  0  0
    3.0391   -5.1615    0.9646 C   0  0  0  0  0
    2.4117   -4.0448    1.6878 N   0  0  0  0  0
    3.2947   -3.3964    2.6617 C   0  0  0  0  0
    4.4701   -2.6843    1.9910 C   0  0  0  0  0
    2.4600   -2.3797    3.4459 C   0  0  0  0  0
    1.0061   -6.4849    0.9288 O   0  0  0  0  0
   -2.7958   -7.6406   -2.4735 H   0  0  0  0  0
   -1.3913   -7.5095   -1.4213 H   0  0  0  0  0
   -1.1708   -7.8205   -3.1657 H   0  0  0  0  0
   -3.6675   -5.7191   -3.5833 H   0  0  0  0  0
   -3.5647   -3.3065   -4.0874 H   0  0  0  0  0
   -1.5266   -2.0052   -3.5372 H   0  0  0  0  0
    0.3933   -3.0982   -2.4788 H   0  0  0  0  0
    0.7461   -4.1979   -0.3820 H   0  0  0  0  0
    2.0916   -4.4608   -1.5522 H   0  0  0  0  0
    2.4952   -6.7164   -0.4480 H   0  0  0  0  0
    3.8517   -4.7993    0.3268 H   0  0  0  0  0
    3.4501   -5.8762    1.6877 H   0  0  0  0  0
    1.5958   -4.4319    2.1740 H   0  0  0  0  0
    3.6782   -4.1391    3.3715 H   0  0  0  0  0
    4.1279   -1.9947    1.2104 H   0  0  0  0  0
    5.1644   -3.3972    1.5347 H   0  0  0  0  0
    5.0403   -2.1023    2.7235 H   0  0  0  0  0
    2.0380   -1.6120    2.7866 H   0  0  0  0  0
    3.0725   -1.8736    4.2000 H   0  0  0  0  0
    1.6304   -2.8688    3.9691 H   0  0  0  0  0
    0.2857   -6.7564    0.3283 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 21  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  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>
CHEMBL6920

>  <PubChem CID>
10332812

>  <Formula>
C13H21NO2

>  <Molecular Weight>
223.316000

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

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1OCC(CNC(C)C)O

>  <Isomeric SMILES>
CC1=CC=CC=C1OCC(CNC(C)C)O

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

>  <InChI Key>
PCVCNAZGPOOIQN-UHFFFAOYSA-N

