
 CP 96345

 63 67  0  0  0  0  0  0  0  0999 V2000
    2.4910    0.1258    3.6568 C   0  0  0  0  0
    3.3728    0.0582    2.5437 O   0  0  0  0  0
    3.0891    0.8557    1.4646 C   0  0  0  0  0
    2.1213    1.8662    1.4667 C   0  0  0  0  0
    1.9050    2.6454    0.3271 C   0  0  0  0  0
    2.6515    2.4207   -0.8248 C   0  0  0  0  0
    3.6183    1.4179   -0.8387 C   0  0  0  0  0
    3.8569    0.6337    0.3024 C   0  0  0  0  0
    4.9217   -0.4422    0.2422 C   0  0  0  0  0
    4.3693   -1.7082   -0.2402 N   0  0  0  0  0
    5.3546   -2.8027   -0.3319 C   0  0  0  0  0
    6.0650   -3.1059    1.0197 C   0  0  0  0  0
    5.0278   -3.5652    2.0554 C   0  0  0  0  0
    4.2354   -4.7433    1.4781 C   0  0  0  0  0
    4.8201   -5.2215    0.2038 N   0  0  0  0  0
    4.6434   -4.1385   -0.8288 C   0  0  0  0  0
    5.0843   -4.5446   -2.3000 C   0  0  0  0  0
    4.5893   -5.8981   -2.8525 C   0  0  0  0  0
    3.6602   -6.7157   -2.1933 C   0  0  0  0  0
    3.2807   -7.9543   -2.7210 C   0  0  0  0  0
    3.7960   -8.3864   -3.9389 C   0  0  0  0  0
    4.6958   -7.5815   -4.6282 C   0  0  0  0  0
    5.0956   -6.3571   -4.0861 C   0  0  0  0  0
    4.7750   -3.4270   -3.3090 C   0  0  0  0  0
    5.8216   -2.7918   -4.0012 C   0  0  0  0  0
    5.5503   -1.8315   -4.9767 C   0  0  0  0  0
    4.2326   -1.4903   -5.2713 C   0  0  0  0  0
    3.1858   -2.1042   -4.5883 C   0  0  0  0  0
    3.4523   -3.0680   -3.6149 C   0  0  0  0  0
    6.2443   -5.5302    0.4135 C   0  0  0  0  0
    7.0374   -4.2751    0.7846 C   0  0  0  0  0
    2.7908   -0.6498    4.3685 H   0  0  0  0  0
    1.4559   -0.0773    3.3625 H   0  0  0  0  0
    2.5762    1.0922    4.1639 H   0  0  0  0  0
    1.5200    2.0796    2.3439 H   0  0  0  0  0
    1.1517    3.4283    0.3412 H   0  0  0  0  0
    2.4816    3.0259   -1.7112 H   0  0  0  0  0
    4.1952    1.2490   -1.7470 H   0  0  0  0  0
    5.3625   -0.5421    1.2388 H   0  0  0  0  0
    5.7336   -0.1074   -0.4163 H   0  0  0  0  0
    3.9527   -1.5516   -1.1589 H   0  0  0  0  0
    6.1296   -2.5094   -1.0510 H   0  0  0  0  0
    6.6336   -2.2471    1.3888 H   0  0  0  0  0
    5.5357   -3.8727    2.9777 H   0  0  0  0  0
    4.3483   -2.7490    2.3236 H   0  0  0  0  0
    4.2089   -5.5655    2.2038 H   0  0  0  0  0
    3.1865   -4.4575    1.3266 H   0  0  0  0  0
    3.5595   -3.9580   -0.8844 H   0  0  0  0  0
    6.1789   -4.6503   -2.2609 H   0  0  0  0  0
    3.2209   -6.4194   -1.2450 H   0  0  0  0  0
    2.5818   -8.5807   -2.1726 H   0  0  0  0  0
    3.4944   -9.3461   -4.3489 H   0  0  0  0  0
    5.0905   -7.9043   -5.5877 H   0  0  0  0  0
    5.8038   -5.7506   -4.6472 H   0  0  0  0  0
    6.8568   -3.0614   -3.8026 H   0  0  0  0  0
    6.3670   -1.3627   -5.5193 H   0  0  0  0  0
    4.0207   -0.7552   -6.0442 H   0  0  0  0  0
    2.1559   -1.8495   -4.8286 H   0  0  0  0  0
    2.6184   -3.5620   -3.1192 H   0  0  0  0  0
    6.6763   -6.0039   -0.4751 H   0  0  0  0  0
    6.3407   -6.2811    1.2084 H   0  0  0  0  0
    7.6271   -4.4633    1.6898 H   0  0  0  0  0
    7.7433   -4.0216   -0.0152 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 24  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CP 96345

>  <PubChem CID>
104943

>  <Formula>
C28H32N2O

>  <Molecular Weight>
412.577000

>  <IUPAC Name>
(2S,3S)-2-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC=C1CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3

>  <Isomeric SMILES>
COC1=CC=CC=C1CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1

>  <InChI Key>
FLNYLINBEZROPL-NSOVKSMOSA-N

