
 CHEMBL422024

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.9619    0.3485   -0.1708 C   0  0  0  0  0
    2.4480    0.1198   -0.0765 C   0  0  0  0  0
    3.0257   -1.1653    0.0893 C   0  0  0  0  0
    2.1840   -2.4293    0.1580 C   0  0  0  0  0
    1.4538   -2.5288    1.5100 C   0  0  0  0  0
    0.7060   -3.8514    1.6299 C   0  0  0  0  0
    1.6320   -5.0374    1.3867 C   0  0  0  0  0
    2.2669   -4.9351    0.0718 N   0  0  0  0  0
    3.0495   -3.6902   -0.1089 C   0  0  0  0  0
    4.3432   -3.5632    0.7136 C   0  0  0  0  0
    5.1235   -2.4333    0.3165 O   0  0  0  0  0
    4.4256   -1.2595    0.1834 C   0  0  0  0  0
    5.2212   -0.1117    0.1065 C   0  0  0  0  0
    4.6621    1.1447   -0.0283 C   0  0  0  0  0
    3.2773    1.2591   -0.1113 C   0  0  0  0  0
    6.5848   -0.2122    0.1700 O   0  0  0  0  0
    3.0321   -6.1413   -0.2326 C   0  0  0  0  0
    0.7431    1.2798   -0.7063 H   0  0  0  0  0
    0.5295    0.4265    0.8316 H   0  0  0  0  0
    0.4590   -0.4481   -0.7251 H   0  0  0  0  0
    1.4354   -2.3944   -0.6451 H   0  0  0  0  0
    0.7360   -1.7120    1.6316 H   0  0  0  0  0
    2.1630   -2.4348    2.3419 H   0  0  0  0  0
   -0.1192   -3.8710    0.9057 H   0  0  0  0  0
    0.2550   -3.9307    2.6260 H   0  0  0  0  0
    1.0283   -5.9514    1.4393 H   0  0  0  0  0
    2.3798   -5.0999    2.1874 H   0  0  0  0  0
    3.3388   -3.6439   -1.1706 H   0  0  0  0  0
    4.9860   -4.4337    0.5525 H   0  0  0  0  0
    4.1574   -3.5033    1.7915 H   0  0  0  0  0
    5.2947    2.0253   -0.0712 H   0  0  0  0  0
    2.8420    2.2514   -0.2139 H   0  0  0  0  0
    6.7617   -1.1705    0.2340 H   0  0  0  0  0
    3.5096   -6.0659   -1.2163 H   0  0  0  0  0
    2.3665   -7.0120   -0.2749 H   0  0  0  0  0
    3.8057   -6.3507    0.5151 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2 15  1  0  0  0
  2  3  2  0  0  0
  3 12  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL422024

>  <PubChem CID>
14450375

>  <Formula>
C14H19NO2

>  <Molecular Weight>
233.311000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C2C3CCCN(C3COC2=C(C=C1)O)C

>  <Isomeric SMILES>
CC1=C2[C@H]3CCCN([C@@H]3COC2=C(C=C1)O)C

>  <InChI Std. ID>
InChI=1S/C14H19NO2/c1-9-5-6-12(16)14-13(9)10-4-3-7-15(2)11(10)8-17-14/h5-6,10-11,16H,3-4,7-8H2,1-2H3/t10-,11+/m0/s1

>  <InChI Key>
LJXJXZFDHJGEBQ-WDEREUQCSA-N

