
 Cogentinol

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.9771    6.9613   -0.4621 C   0  0  0  0  0
    4.8147    5.9102    0.0814 N   0  0  0  0  0
    4.7497    4.6123   -0.5975 C   0  0  0  0  0
    5.7584    3.8319    0.2552 C   0  0  0  0  0
    5.6546    4.4639    1.6496 C   0  0  0  0  0
    4.6043    5.5686    1.4906 C   0  0  0  0  0
    3.1777    5.0559    1.7618 C   0  0  0  0  0
    2.7718    3.8603    0.8802 C   0  0  0  0  0
    3.3356    3.9962   -0.5496 C   0  0  0  0  0
    3.2097    2.5828    1.3592 O   0  0  0  0  0
    2.8131    2.1606    2.6719 C   0  0  0  0  0
    1.3035    2.2020    2.8658 C   0  0  0  0  0
    0.7456    3.0030    3.8779 C   0  0  0  0  0
   -0.6353    3.0487    4.0687 C   0  0  0  0  0
   -1.4760    2.2958    3.2528 C   0  0  0  0  0
   -0.9377    1.4975    2.2444 C   0  0  0  0  0
    0.4441    1.4492    2.0508 C   0  0  0  0  0
    3.4140    0.7802    2.9614 C   0  0  0  0  0
    3.1773    0.1519    4.1978 C   0  0  0  0  0
    3.7444   -1.0903    4.4933 C   0  0  0  0  0
    4.5669   -1.7217    3.5641 C   0  0  0  0  0
    4.8206   -1.1135    2.3380 C   0  0  0  0  0
    4.2493    0.1258    2.0396 C   0  0  0  0  0
    4.2677    7.1725   -1.4970 H   0  0  0  0  0
    4.1258    7.8892    0.1010 H   0  0  0  0  0
    2.9073    6.7355   -0.4558 H   0  0  0  0  0
    5.0963    4.6781   -1.6346 H   0  0  0  0  0
    6.7765    3.9774   -0.1278 H   0  0  0  0  0
    5.5690    2.7547    0.2698 H   0  0  0  0  0
    5.3976    3.7313    2.4201 H   0  0  0  0  0
    6.6254    4.8956    1.9231 H   0  0  0  0  0
    4.8303    6.4129    2.1512 H   0  0  0  0  0
    3.0850    4.8253    2.8259 H   0  0  0  0  0
    2.4698    5.8741    1.5776 H   0  0  0  0  0
    1.6795    3.8254    0.8006 H   0  0  0  0  0
    3.3628    3.0120   -1.0353 H   0  0  0  0  0
    2.6552    4.6163   -1.1455 H   0  0  0  0  0
    3.2988    2.8281    3.3926 H   0  0  0  0  0
    1.3881    3.5944    4.5274 H   0  0  0  0  0
   -1.0538    3.6696    4.8568 H   0  0  0  0  0
   -2.5520    2.3307    3.4033 H   0  0  0  0  0
   -1.5944    0.9087    1.6095 H   0  0  0  0  0
    0.8545    0.8214    1.2621 H   0  0  0  0  0
    2.5411    0.6261    4.9422 H   0  0  0  0  0
    3.5440   -1.5635    5.4508 H   0  0  0  0  0
    5.0113   -2.6858    3.7952 H   0  0  0  0  0
    5.4660   -1.6003    1.6114 H   0  0  0  0  0
    4.4686    0.5796    1.0753 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  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
  8 10  1  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
Cogentinol

>  <PubChem CID>
2344

>  <Formula>
C21H25NO

>  <Molecular Weight>
307.437000

>  <IUPAC Name>
3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3

>  <InChI Key>
GIJXKZJWITVLHI-UHFFFAOYSA-N

