
 CHEMBL162510

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.6342    1.3079   -1.4514 C   0  0  0  0  0
    3.2588    1.8497   -0.1722 C   0  0  0  0  0
    4.7272    2.2366   -0.3936 C   0  0  0  0  0
    5.4042    2.7099    0.8252 N   0  0  0  0  0
    4.8396    3.9392    1.3886 C   0  0  0  0  0
    5.0419    5.1701    0.5084 C   0  0  0  0  0
    6.3580    5.1506   -0.2704 C   0  0  0  0  0
    7.4417    4.2691    0.3783 C   0  0  0  0  0
    6.8815    2.8359    0.6341 C   0  0  0  0  0
    7.6125    2.2021    1.8288 C   0  0  0  0  0
    7.5390    3.0015    3.0107 O   0  0  0  0  0
    8.0881    4.2427    2.8309 C   0  0  0  0  0
    8.1112    4.8993    1.5930 C   0  0  0  0  0
    8.8039    6.1270    1.5058 C   0  0  0  0  0
    9.3615    6.7024    2.6562 C   0  0  0  0  0
    9.2758    6.0616    3.8984 C   0  0  0  0  0
    8.6259    4.8298    3.9760 C   0  0  0  0  0
    9.8440    6.7047    5.1275 C   0  0  0  0  0
    8.9127    6.6693    0.2503 O   0  0  0  0  0
    9.5966    7.9083    0.1183 C   0  0  0  0  0
    1.5940    1.0190   -1.2717 H   0  0  0  0  0
    3.1747    0.4283   -1.8132 H   0  0  0  0  0
    2.6436    2.0670   -2.2399 H   0  0  0  0  0
    3.1883    1.0877    0.6138 H   0  0  0  0  0
    2.6675    2.7124    0.1513 H   0  0  0  0  0
    4.7941    2.9694   -1.2044 H   0  0  0  0  0
    5.2402    1.3328   -0.7477 H   0  0  0  0  0
    5.2881    4.1239    2.3712 H   0  0  0  0  0
    3.7753    3.8219    1.6184 H   0  0  0  0  0
    5.0060    6.0636    1.1429 H   0  0  0  0  0
    4.2132    5.2635   -0.2039 H   0  0  0  0  0
    6.6821    6.1814   -0.4390 H   0  0  0  0  0
    6.1601    4.7533   -1.2746 H   0  0  0  0  0
    8.2476    4.1506   -0.3615 H   0  0  0  0  0
    7.1572    2.2246   -0.2367 H   0  0  0  0  0
    8.6677    2.0171    1.5848 H   0  0  0  0  0
    7.1793    1.2231    2.0662 H   0  0  0  0  0
    9.8804    7.6552    2.6126 H   0  0  0  0  0
    8.5526    4.3033    4.9250 H   0  0  0  0  0
   10.0803    5.9565    5.8915 H   0  0  0  0  0
    9.1251    7.4171    5.5441 H   0  0  0  0  0
   10.7743    7.2333    4.8936 H   0  0  0  0  0
    9.5701    8.1926   -0.9381 H   0  0  0  0  0
   10.6476    7.8115    0.4095 H   0  0  0  0  0
    9.0965    8.6992    0.6869 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  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 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL162510

>  <PubChem CID>
14450361

>  <Formula>
C17H25NO2

>  <Molecular Weight>
275.392000

>  <IUPAC Name>
(4aS,10bR)-10-methoxy-8-methyl-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1CCCC2C1COC3=C2C(=CC(=C3)C)OC

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

>  <InChI Std. ID>
InChI=1S/C17H25NO2/c1-4-7-18-8-5-6-13-14(18)11-20-16-10-12(2)9-15(19-3)17(13)16/h9-10,13-14H,4-8,11H2,1-3H3/t13-,14+/m0/s1

>  <InChI Key>
FDJWIXOGARDBHM-UONOGXRCSA-N

