
 CHEMBL152055

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.5074    2.0652    0.1878 C   0  0  0  0  0
   -0.8495    1.4866   -0.2410 C   0  0  0  0  0
   -1.0445    0.1224    0.2959 N   0  0  0  0  0
   -0.0316   -0.7673   -0.3149 C   0  0  0  0  0
    1.3918   -0.2207   -0.1351 C   0  0  0  0  0
    1.3498    0.9590    0.8492 C   0  0  0  0  0
    0.6295    0.5133    2.1517 C   0  0  0  0  0
   -0.8743    0.1658    1.7948 C   0  0  0  0  0
   -1.5255   -1.0810    2.5105 C   0  0  0  0  0
   -1.3492   -1.1753    4.0297 C   0  0  0  0  0
   -1.2372   -2.4487    4.6182 C   0  0  0  0  0
   -1.0697   -2.5924    5.9957 C   0  0  0  0  0
   -1.0178   -1.4642    6.8097 C   0  0  0  0  0
   -1.1461   -0.1966    6.2473 C   0  0  0  0  0
   -1.3203   -0.0512    4.8687 C   0  0  0  0  0
   -3.0117   -1.2391    2.1549 C   0  0  0  0  0
   -3.9622   -0.2714    2.5224 C   0  0  0  0  0
   -5.3136   -0.4438    2.2165 C   0  0  0  0  0
   -5.7354   -1.5847    1.5394 C   0  0  0  0  0
   -4.8061   -2.5531    1.1652 C   0  0  0  0  0
   -3.4541   -2.3828    1.4706 C   0  0  0  0  0
    1.4450   -0.5095    2.8128 N   0  0  0  0  0
    0.3608    2.8970    0.8879 H   0  0  0  0  0
    1.0310    2.4671   -0.6887 H   0  0  0  0  0
   -0.9238    1.4680   -1.3355 H   0  0  0  0  0
   -1.6609    2.1431    0.0950 H   0  0  0  0  0
   -0.2449   -0.8846   -1.3843 H   0  0  0  0  0
   -0.1032   -1.7781    0.1013 H   0  0  0  0  0
    2.0597   -1.0135    0.2220 H   0  0  0  0  0
    1.7908    0.1148   -1.1009 H   0  0  0  0  0
    2.3596    1.3290    1.0599 H   0  0  0  0  0
    0.6125    1.3814    2.8245 H   0  0  0  0  0
   -1.4629    1.0313    2.1360 H   0  0  0  0  0
   -1.0003   -1.9575    2.1060 H   0  0  0  0  0
   -1.2880   -3.3438    4.0005 H   0  0  0  0  0
   -0.9864   -3.5840    6.4326 H   0  0  0  0  0
   -0.8884   -1.5743    7.8825 H   0  0  0  0  0
   -1.1170    0.6836    6.8855 H   0  0  0  0  0
   -1.4313    0.9521    4.4655 H   0  0  0  0  0
   -3.6607    0.6243    3.0581 H   0  0  0  0  0
   -6.0361    0.3126    2.5103 H   0  0  0  0  0
   -6.7876   -1.7188    1.3029 H   0  0  0  0  0
   -5.1347   -3.4426    0.6344 H   0  0  0  0  0
   -2.7461   -3.1497    1.1664 H   0  0  0  0  0
    1.3097   -1.4151    2.3668 H   0  0  0  0  0
    1.1308   -0.6318    3.7784 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 22 45  1  0  0  0
 22 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL152055

>  <PubChem CID>
12225562

>  <Formula>
C20H24N2

>  <Molecular Weight>
292.426000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C20H24N2/c21-19-17-11-13-22(14-12-17)20(19)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-20H,11-14,21H2/t19-,20-/m1/s1

>  <InChI Key>
MECDCHFRZHLREI-WOJBJXKFSA-N

