
 CHEMBL163167

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.8687    0.2190    0.3045 C   0  0  0  0  0
    2.2802   -0.0063   -0.0263 N   0  0  0  0  0
    2.8411    1.2013   -0.6447 C   0  0  0  0  0
    3.8551    1.0602   -1.7858 C   0  0  0  0  0
    4.4262   -0.3044   -1.9704 C   0  0  0  0  0
    3.7936   -1.3976   -1.5144 C   0  0  0  0  0
    2.4758   -1.2771   -0.7554 C   0  0  0  0  0
    2.4254   -2.4599    0.2385 C   0  0  0  0  0
    2.4186   -3.7198   -0.4437 O   0  0  0  0  0
    3.5208   -3.8691   -1.2490 C   0  0  0  0  0
    4.2587   -2.7884   -1.7664 C   0  0  0  0  0
    5.3868   -3.0941   -2.5479 C   0  0  0  0  0
    5.7278   -4.4186   -2.8233 C   0  0  0  0  0
    4.9650   -5.4738   -2.3410 C   0  0  0  0  0
    3.8549   -5.1943   -1.5499 C   0  0  0  0  0
    6.8313   -4.6386   -3.5937 O   0  0  0  0  0
    0.7508    1.1363    0.8942 H   0  0  0  0  0
    0.4536   -0.5880    0.9148 H   0  0  0  0  0
    0.2539    0.3137   -0.5978 H   0  0  0  0  0
    2.0505    1.8763   -1.0024 H   0  0  0  0  0
    3.3341    1.7541    0.1667 H   0  0  0  0  0
    4.6743    1.7714   -1.6233 H   0  0  0  0  0
    3.3746    1.3461   -2.7302 H   0  0  0  0  0
    5.3435   -0.3538   -2.5457 H   0  0  0  0  0
    1.6824   -1.4058   -1.5064 H   0  0  0  0  0
    1.5055   -2.4440    0.8314 H   0  0  0  0  0
    3.2578   -2.4342    0.9573 H   0  0  0  0  0
    6.0148   -2.3175   -2.9694 H   0  0  0  0  0
    5.2147   -6.5057   -2.5649 H   0  0  0  0  0
    3.2477   -6.0050   -1.1565 H   0  0  0  0  0
    6.9536   -5.5984   -3.6947 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  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 16 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL163167

>  <PubChem CID>
14151698

>  <Formula>
C13H15NO2

>  <Molecular Weight>
217.268000

>  <IUPAC Name>
4-methyl-2,3,4a,5-tetrahydrochromeno[3,4-b]pyridin-9-ol

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC=C2C1COC3=C2C=C(C=C3)O

>  <Isomeric SMILES>
CN1CCC=C2C1COC3=C2C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C13H15NO2/c1-14-6-2-3-10-11-7-9(15)4-5-13(11)16-8-12(10)14/h3-5,7,12,15H,2,6,8H2,1H3

>  <InChI Key>
BGBULBPIVTWFIU-UHFFFAOYSA-N

