
 CHEMBL141209

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.7298   -0.8463    0.4171 C   0  0  0  0  0
    1.9429    0.3068    0.6763 O   0  0  0  0  0
    2.5601    1.5058    0.1935 C   0  0  0  0  0
    1.6486    2.6663    0.5775 C   0  0  0  0  0
    2.3019    3.9920    0.3050 C   0  0  0  0  0
    1.5056    5.1426    0.1955 C   0  0  0  0  0
    2.0899    6.3893   -0.0093 C   0  0  0  0  0
    3.4730    6.4969   -0.0986 C   0  0  0  0  0
    4.2717    5.3574    0.0170 C   0  0  0  0  0
    3.7044    4.0870    0.2289 C   0  0  0  0  0
    4.5842    2.8343    0.3444 C   0  0  0  0  0
    3.8325    1.6845    0.8003 O   0  0  0  0  0
    5.2290    2.5176   -1.0273 C   0  0  0  0  0
    6.3784    1.5278   -0.8556 C   0  0  0  0  0
    7.4874    2.0621   -0.0467 N   0  0  0  0  0
    7.0778    3.1529    0.8491 C   0  0  0  0  0
    5.6778    2.9900    1.4349 C   0  0  0  0  0
    8.1688    0.9507    0.6445 C   0  0  0  0  0
    9.4455    1.3379    1.3613 C   0  0  0  0  0
    9.6177    1.0059    2.7131 C   0  0  0  0  0
   10.7901    1.3535    3.3853 C   0  0  0  0  0
   11.8044    2.0314    2.7119 C   0  0  0  0  0
   11.6497    2.3578    1.3660 C   0  0  0  0  0
   10.4775    2.0092    0.6913 C   0  0  0  0  0
    2.1638   -1.7253    0.7385 H   0  0  0  0  0
    3.6630   -0.8170    0.9886 H   0  0  0  0  0
    2.9437   -0.9398   -0.6518 H   0  0  0  0  0
    2.6516    1.4294   -0.8959 H   0  0  0  0  0
    1.4099    2.6166    1.6476 H   0  0  0  0  0
    0.7008    2.5771    0.0326 H   0  0  0  0  0
    0.4228    5.0695    0.2757 H   0  0  0  0  0
    1.4669    7.2758   -0.0932 H   0  0  0  0  0
    3.9330    7.4690   -0.2554 H   0  0  0  0  0
    5.3490    5.4796   -0.0599 H   0  0  0  0  0
    5.6112    3.4242   -1.5142 H   0  0  0  0  0
    4.4996    2.0894   -1.7228 H   0  0  0  0  0
    6.7723    1.2581   -1.8425 H   0  0  0  0  0
    5.9713    0.6058   -0.4187 H   0  0  0  0  0
    7.1228    4.0843    0.2723 H   0  0  0  0  0
    7.7924    3.3083    1.6647 H   0  0  0  0  0
    5.6873    2.1131    2.0974 H   0  0  0  0  0
    5.4635    3.8414    2.0931 H   0  0  0  0  0
    8.4488    0.1844   -0.0917 H   0  0  0  0  0
    7.4792    0.4688    1.3492 H   0  0  0  0  0
    8.8355    0.4794    3.2540 H   0  0  0  0  0
   10.9104    1.0969    4.4349 H   0  0  0  0  0
   12.7161    2.3053    3.2372 H   0  0  0  0  0
   12.4400    2.8870    0.8405 H   0  0  0  0  0
   10.3621    2.2735   -0.3581 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  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 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL141209

>  <PubChem CID>
10019102

>  <Formula>
C21H25NO2

>  <Molecular Weight>
323.436000

>  <IUPAC Name>
1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1CC2=CC=CC=C2C3(O1)CCN(CC3)CC4=CC=CC=C4

>  <Isomeric SMILES>
COC1CC2=CC=CC=C2C3(O1)CCN(CC3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H25NO2/c1-23-20-15-18-9-5-6-10-19(18)21(24-20)11-13-22(14-12-21)16-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3

>  <InChI Key>
POOPPNNSPMKABZ-UHFFFAOYSA-N

