
 CHEMBL357717

 59 63  0  0  0  0  0  0  0  0999 V2000
    0.3349    0.8909    3.4390 C   0  0  0  0  0
   -1.0767    0.5043    2.9808 C   0  0  0  0  0
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   -1.6450   -2.4457   -0.7712 C   0  0  0  0  0
    1.7784    1.8180    0.0070 N   0  0  0  0  0
    3.1327    2.2815    0.3325 C   0  0  0  0  0
    3.7680    3.0372   -0.8081 C   0  0  0  0  0
    3.4925    4.3993   -0.9963 C   0  0  0  0  0
    4.1258    5.1167   -2.0121 C   0  0  0  0  0
    5.0313    4.4769   -2.8565 C   0  0  0  0  0
    5.2946    3.1178   -2.6939 C   0  0  0  0  0
    4.6623    2.3984   -1.6781 C   0  0  0  0  0
    0.9474   -0.0057    3.5919 H   0  0  0  0  0
    0.2795    1.4156    4.3999 H   0  0  0  0  0
   -1.8301    1.0340    3.5775 H   0  0  0  0  0
   -1.2523   -0.5623    3.1648 H   0  0  0  0  0
   -2.1585    2.7177    1.7880 H   0  0  0  0  0
   -1.2587    2.5415    0.3059 H   0  0  0  0  0
    0.4237    3.6766    1.4037 H   0  0  0  0  0
   -0.3218    3.4224    2.9776 H   0  0  0  0  0
    1.9136    2.2053    2.7827 H   0  0  0  0  0
    1.9680    0.1840    1.3079 H   0  0  0  0  0
    0.0076   -0.8211    1.1996 H   0  0  0  0  0
   -0.8623    0.8596   -1.1506 H   0  0  0  0  0
   -0.4038    0.2913   -3.4093 H   0  0  0  0  0
    1.2965   -0.4768   -5.0164 H   0  0  0  0  0
    3.2270   -1.8278   -4.2419 H   0  0  0  0  0
    3.4340   -2.4287   -1.8455 H   0  0  0  0  0
    1.7392   -1.6946   -0.2255 H   0  0  0  0  0
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   -5.1871   -0.8863   -0.7772 H   0  0  0  0  0
   -4.9243   -3.3520   -0.8034 H   0  0  0  0  0
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    1.8438    1.2953   -0.8670 H   0  0  0  0  0
    3.7776    1.4345    0.6004 H   0  0  0  0  0
    3.1225    2.9528    1.1981 H   0  0  0  0  0
    2.7881    4.9070   -0.3407 H   0  0  0  0  0
    3.9151    6.1746   -2.1413 H   0  0  0  0  0
    5.5292    5.0369   -3.6432 H   0  0  0  0  0
    5.9969    2.6180   -3.3555 H   0  0  0  0  0
    4.8813    1.3400   -1.5604 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL357717

>  <PubChem CID>
12225557

>  <Formula>
C27H30N2

>  <Molecular Weight>
382.551000

>  <IUPAC Name>
(2R,3R)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN2CCC1C(C2C(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5

>  <Isomeric SMILES>
C1CN2CCC1[C@H]([C@H]2C(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H30N2/c1-4-10-21(11-5-1)20-28-26-24-16-18-29(19-17-24)27(26)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-28H,16-20H2/t26-,27-/m1/s1

>  <InChI Key>
SVHVLAGNGAWUQU-KAYWLYCHSA-N

