
 CHEMBL162170

 39 41  0  0  0  0  0  0  0  0999 V2000
    4.6052   -0.6973   -0.8114 C   0  0  0  0  0
    5.5258    0.2244   -0.0253 C   0  0  0  0  0
    5.2752    1.6975   -0.3762 C   0  0  0  0  0
    6.0776    2.6132    0.4483 N   0  0  0  0  0
    5.5586    3.9835    0.4058 C   0  0  0  0  0
    5.9253    4.7505   -0.8620 C   0  0  0  0  0
    7.3780    4.5537   -1.2946 C   0  0  0  0  0
    8.2412    3.8489   -0.2367 C   0  0  0  0  0
    7.5404    2.5296    0.1809 C   0  0  0  0  0
    8.2735    1.9721    1.4107 C   0  0  0  0  0
    8.2503    2.8549    2.5354 O   0  0  0  0  0
    8.6373    4.1387    2.2472 C   0  0  0  0  0
    8.6540    4.6857    0.9581 C   0  0  0  0  0
    9.1122    6.0064    0.8073 C   0  0  0  0  0
    9.4897    6.7715    1.9174 C   0  0  0  0  0
    9.4241    6.2288    3.1972 C   0  0  0  0  0
    8.9974    4.9192    3.3506 C   0  0  0  0  0
    8.9420    4.3930    4.6119 O   0  0  0  0  0
    4.8135   -1.7424   -0.5613 H   0  0  0  0  0
    4.7495   -0.5698   -1.8889 H   0  0  0  0  0
    3.5551   -0.4956   -0.5773 H   0  0  0  0  0
    6.5619   -0.0590   -0.2398 H   0  0  0  0  0
    5.3605    0.0627    1.0469 H   0  0  0  0  0
    4.2096    1.8931   -0.1995 H   0  0  0  0  0
    5.4561    1.8707   -1.4443 H   0  0  0  0  0
    5.9286    4.5298    1.2809 H   0  0  0  0  0
    4.4686    3.9909    0.5337 H   0  0  0  0  0
    5.7365    5.8180   -0.6949 H   0  0  0  0  0
    5.2654    4.4504   -1.6858 H   0  0  0  0  0
    7.8042    5.5099   -1.6155 H   0  0  0  0  0
    7.3750    3.9261   -2.1968 H   0  0  0  0  0
    9.1872    3.5730   -0.7265 H   0  0  0  0  0
    7.7065    1.8278   -0.6475 H   0  0  0  0  0
    9.3197    1.7443    1.1666 H   0  0  0  0  0
    7.8205    1.0274    1.7318 H   0  0  0  0  0
    9.1864    6.4609   -0.1773 H   0  0  0  0  0
    9.8348    7.7934    1.7810 H   0  0  0  0  0
    9.7078    6.8156    4.0650 H   0  0  0  0  0
    8.5821    3.4927    4.4876 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
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 11 12  1  0  0  0
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 12 13  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL162170

>  <PubChem CID>
14151647

>  <Formula>
C15H21NO2

>  <Molecular Weight>
247.338000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1CCCC2C1COC3=C2C=CC=C3O

>  <Isomeric SMILES>
CCCN1CCC[C@H]2[C@H]1COC3=C2C=CC=C3O

>  <InChI Std. ID>
InChI=1S/C15H21NO2/c1-2-8-16-9-4-6-11-12-5-3-7-14(17)15(12)18-10-13(11)16/h3,5,7,11,13,17H,2,4,6,8-10H2,1H3/t11-,13-/m1/s1

>  <InChI Key>
BJMSUUATNLDQQZ-DGCLKSJQSA-N

