
 CHEMBL169322

 46 49  0  0  0  0  0  0  0  0999 V2000
    5.6870    0.9393   -2.9984 C   0  0  0  0  0
    5.8004    2.4102   -2.5768 C   0  0  0  0  0
    4.5549    3.1726   -3.0291 C   0  0  0  0  0
    6.0073    2.4901   -1.0504 C   0  0  0  0  0
    6.0674    3.8313   -0.4233 N   0  0  0  0  0
    5.8064    3.6835    1.0354 C   0  0  0  0  0
    6.9423    2.9630    1.7790 C   0  0  0  0  0
    8.2024    3.6232    1.6439 O   0  0  0  0  0
    8.5584    3.9610    0.2934 C   0  0  0  0  0
    7.3703    4.5729   -0.5190 C   0  0  0  0  0
    7.7809    5.0118   -1.9390 C   0  0  0  0  0
    9.1184    4.4590   -2.4419 C   0  0  0  0  0
    9.4840    3.1112   -1.8741 C   0  0  0  0  0
   10.1200    2.1519   -2.6727 C   0  0  0  0  0
   10.4811    0.9526   -2.0885 C   0  0  0  0  0
   10.2597    0.7196   -0.7397 C   0  0  0  0  0
    9.6747    1.6591    0.0823 C   0  0  0  0  0
    9.2530    2.8652   -0.4926 C   0  0  0  0  0
   10.6942   -0.5132   -0.3204 O   0  0  0  0  0
   10.9444   -1.2204   -1.5579 C   0  0  0  0  0
   11.1972   -0.2032   -2.6710 C   0  0  0  0  0
    6.5819    0.3805   -2.7030 H   0  0  0  0  0
    5.5838    0.8527   -4.0853 H   0  0  0  0  0
    4.8185    0.4567   -2.5365 H   0  0  0  0  0
    6.6731    2.8096   -3.0982 H   0  0  0  0  0
    3.6537    2.7857   -2.5410 H   0  0  0  0  0
    4.4170    3.0789   -4.1118 H   0  0  0  0  0
    4.6329    4.2394   -2.7985 H   0  0  0  0  0
    6.8684    1.8755   -0.7786 H   0  0  0  0  0
    5.1428    1.9652   -0.6168 H   0  0  0  0  0
    4.8549    3.1651    1.2046 H   0  0  0  0  0
    5.6760    4.6859    1.4645 H   0  0  0  0  0
    7.0408    1.9208    1.4599 H   0  0  0  0  0
    6.7088    2.9390    2.8487 H   0  0  0  0  0
    9.3139    4.7501    0.4128 H   0  0  0  0  0
    7.1464    5.5236   -0.0093 H   0  0  0  0  0
    7.8506    6.1088   -1.9610 H   0  0  0  0  0
    6.9912    4.8044   -2.6644 H   0  0  0  0  0
    9.9214    5.1572   -2.1702 H   0  0  0  0  0
    9.0965    4.4251   -3.5378 H   0  0  0  0  0
   10.3323    2.3434   -3.7202 H   0  0  0  0  0
    9.5341    1.4520    1.1379 H   0  0  0  0  0
   11.7975   -1.8937   -1.4256 H   0  0  0  0  0
   10.0606   -1.8333   -1.7774 H   0  0  0  0  0
   12.2645    0.0220   -2.7663 H   0  0  0  0  0
   10.7954   -0.5378   -3.6306 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL169322

>  <PubChem CID>
44382118

>  <Formula>
C18H25NO2

>  <Molecular Weight>
287.403000

>  <IUPAC Name>
(4aR,11bR)-4-(2-methylpropyl)-2,3,4a,5,6,8,9,11b-octahydro-[1]benzofuro[5,6-h][1,4]benzoxazine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CN1CCOC2C1CCC3=CC4=C(C=C23)OCC4

>  <Isomeric SMILES>
CC(C)CN1CCO[C@H]2[C@H]1CCC3=CC4=C(C=C23)OCC4

>  <InChI Std. ID>
InChI=1S/C18H25NO2/c1-12(2)11-19-6-8-21-18-15-10-17-14(5-7-20-17)9-13(15)3-4-16(18)19/h9-10,12,16,18H,3-8,11H2,1-2H3/t16-,18-/m1/s1

>  <InChI Key>
AAIDTVFHOXBFSJ-SJLPKXTDSA-N

