
 CHEMBL165290

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.2359    0.1808    1.1347 C   0  0  0  0  0
    3.9264    1.4275    0.7936 N   0  0  0  0  0
    3.1613    2.1484   -0.2380 C   0  0  0  0  0
    3.9829    2.6320   -1.4304 C   0  0  0  0  0
    5.1975    3.3924   -0.9333 C   0  0  0  0  0
    6.0774    2.5224   -0.0170 C   0  0  0  0  0
    5.3573    1.2214    0.4534 C   0  0  0  0  0
    6.2202    0.6137    1.5811 C   0  0  0  0  0
    6.3937    1.4731    2.7108 O   0  0  0  0  0
    6.8543    2.7202    2.3864 C   0  0  0  0  0
    6.7125    3.2946    1.1218 C   0  0  0  0  0
    7.2391    4.5871    0.9140 C   0  0  0  0  0
    7.8583    5.2890    1.9545 C   0  0  0  0  0
    7.9848    4.7122    3.2106 C   0  0  0  0  0
    7.4816    3.4313    3.4150 C   0  0  0  0  0
    7.6384    2.8644    4.6518 O   0  0  0  0  0
    3.6571   -0.2909    2.0258 H   0  0  0  0  0
    3.2686   -0.5374    0.3071 H   0  0  0  0  0
    2.1822    0.3755    1.3730 H   0  0  0  0  0
    2.6997    3.0156    0.2493 H   0  0  0  0  0
    2.3309    1.5482   -0.6331 H   0  0  0  0  0
    3.3690    3.2839   -2.0614 H   0  0  0  0  0
    4.2910    1.7848   -2.0535 H   0  0  0  0  0
    4.8452    4.2907   -0.4090 H   0  0  0  0  0
    5.7886    3.7451   -1.7882 H   0  0  0  0  0
    6.9252    2.1798   -0.6323 H   0  0  0  0  0
    5.3886    0.5085   -0.3841 H   0  0  0  0  0
    7.2126    0.3472    1.1939 H   0  0  0  0  0
    5.7927   -0.3260    1.9484 H   0  0  0  0  0
    7.1732    5.0642   -0.0596 H   0  0  0  0  0
    8.2469    6.2917    1.7780 H   0  0  0  0  0
    8.4697    5.2407    4.0205 H   0  0  0  0  0
    7.2087    1.9914    4.5771 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  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  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 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 16 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL165290

>  <PubChem CID>
14151657

>  <Formula>
C13H17NO2

>  <Molecular Weight>
219.284000

>  <IUPAC Name>
(4aS,10bR)-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCCC2C1COC3=C2C=CC=C3O

>  <Isomeric SMILES>
CN1CCC[C@H]2[C@H]1COC3=C2C=CC=C3O

>  <InChI Std. ID>
InChI=1S/C13H17NO2/c1-14-7-3-5-9-10-4-2-6-12(15)13(10)16-8-11(9)14/h2,4,6,9,11,15H,3,5,7-8H2,1H3/t9-,11-/m1/s1

>  <InChI Key>
CXGQRIUDJGHMQS-MWLCHTKSSA-N

