
 CHEMBL162955

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.4639    1.2508   -2.0990 C   0  0  0  0  0
    4.0270    2.0198   -0.9115 C   0  0  0  0  0
    5.5464    2.2001   -1.0343 C   0  0  0  0  0
    6.1611    2.8510    0.1352 N   0  0  0  0  0
    5.6921    4.2213    0.3666 C   0  0  0  0  0
    6.1683    5.2255   -0.6846 C   0  0  0  0  0
    7.5904    4.9516   -1.1786 C   0  0  0  0  0
    8.4063    4.1083   -0.1865 C   0  0  0  0  0
    7.6538    2.7766    0.0882 C   0  0  0  0  0
    8.2030    2.1525    1.3813 C   0  0  0  0  0
    8.0928    3.0039    2.5230 O   0  0  0  0  0
    8.6261    4.2492    2.3385 C   0  0  0  0  0
    8.8040    4.8390    1.0815 C   0  0  0  0  0
    9.3857    6.1174    1.0252 C   0  0  0  0  0
    9.7170    6.7958    2.1947 C   0  0  0  0  0
    9.4946    6.2233    3.4407 C   0  0  0  0  0
    8.9476    4.9435    3.5081 C   0  0  0  0  0
   10.2592    8.0413    2.0726 O   0  0  0  0  0
    2.3828    1.1238   -1.9881 H   0  0  0  0  0
    3.9172    0.2581   -2.1767 H   0  0  0  0  0
    3.6483    1.7890   -3.0339 H   0  0  0  0  0
    3.7888    1.4793    0.0126 H   0  0  0  0  0
    3.5180    2.9882   -0.8673 H   0  0  0  0  0
    5.7811    2.7397   -1.9592 H   0  0  0  0  0
    5.9763    1.1951   -1.1384 H   0  0  0  0  0
    6.0271    4.5474    1.3576 H   0  0  0  0  0
    4.6011    4.2665    0.4482 H   0  0  0  0  0
    6.1199    6.2326   -0.2525 H   0  0  0  0  0
    5.4876    5.2257   -1.5446 H   0  0  0  0  0
    8.0825    5.8961   -1.4339 H   0  0  0  0  0
    7.5267    4.3969   -2.1247 H   0  0  0  0  0
    9.3544    3.8463   -0.6791 H   0  0  0  0  0
    7.9330    2.0876   -0.7216 H   0  0  0  0  0
    9.2577    1.8725    1.2543 H   0  0  0  0  0
    7.6657    1.2247    1.6109 H   0  0  0  0  0
    9.5817    6.6012    0.0729 H   0  0  0  0  0
    9.7413    6.7460    4.3581 H   0  0  0  0  0
    8.7729    4.4772    4.4741 H   0  0  0  0  0
   10.4192    8.3964    2.9621 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL162955

>  <PubChem CID>
10243700

>  <Formula>
C15H21NO2

>  <Molecular Weight>
247.338000

>  <IUPAC Name>
(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-9-ol

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1CCCC2C1COC3=C2C=C(C=C3)O

>  <Isomeric SMILES>
CCCN1CCC[C@H]2[C@H]1COC3=C2C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C15H21NO2/c1-2-7-16-8-3-4-12-13-9-11(17)5-6-15(13)18-10-14(12)16/h5-6,9,12,14,17H,2-4,7-8,10H2,1H3/t12-,14-/m1/s1

>  <InChI Key>
GSLWRDKYYIQKIM-TZMCWYRMSA-N

