
 CHEMBL152011

 53 56  0  0  0  0  0  0  0  0999 V2000
    5.0543    3.8821   -1.1318 C   0  0  0  0  0
    5.0512    2.5485   -0.6375 O   0  0  0  0  0
    4.1204    2.2333    0.3182 C   0  0  0  0  0
    3.1973    3.1440    0.8511 C   0  0  0  0  0
    2.2906    2.7491    1.8383 C   0  0  0  0  0
    2.2995    1.4427    2.3101 C   0  0  0  0  0
    3.2122    0.5296    1.7879 C   0  0  0  0  0
    4.1217    0.9027    0.7773 C   0  0  0  0  0
    5.1094   -0.1300    0.2639 C   0  0  0  0  0
    4.4233   -1.3818   -0.0734 N   0  0  0  0  0
    5.3217   -2.4864   -0.4470 C   0  0  0  0  0
    6.1923   -2.9994    0.7303 C   0  0  0  0  0
    5.2890   -3.5609    1.8380 C   0  0  0  0  0
    4.3577   -4.6274    1.2419 C   0  0  0  0  0
    4.7070   -4.9415   -0.1674 N   0  0  0  0  0
    4.4636   -3.7023   -0.9791 C   0  0  0  0  0
    4.6667   -3.9627   -2.4951 C   0  0  0  0  0
    4.2017   -2.8310   -3.3847 C   0  0  0  0  0
    5.1177   -1.8887   -3.8737 C   0  0  0  0  0
    4.6892   -0.8319   -4.6766 C   0  0  0  0  0
    3.3430   -0.7138   -5.0122 C   0  0  0  0  0
    2.4242   -1.6505   -4.5415 C   0  0  0  0  0
    2.8497   -2.7019   -3.7272 C   0  0  0  0  0
    6.1315   -5.3277   -0.2098 C   0  0  0  0  0
    7.0459   -4.1643    0.1936 C   0  0  0  0  0
    5.8426    3.9571   -1.8868 H   0  0  0  0  0
    5.2880    4.5976   -0.3363 H   0  0  0  0  0
    4.1041    4.1260   -1.6187 H   0  0  0  0  0
    3.1565    4.1767    0.5213 H   0  0  0  0  0
    1.5794    3.4659    2.2408 H   0  0  0  0  0
    1.5999    1.1315    3.0806 H   0  0  0  0  0
    3.2138   -0.4923    2.1638 H   0  0  0  0  0
    5.8492   -0.2778    1.0577 H   0  0  0  0  0
    5.6422    0.2310   -0.6220 H   0  0  0  0  0
    3.7996   -1.1801   -0.8590 H   0  0  0  0  0
    6.0001   -2.1389   -1.2342 H   0  0  0  0  0
    6.8524   -2.2192    1.1216 H   0  0  0  0  0
    5.9076   -4.0054    2.6275 H   0  0  0  0  0
    4.7011   -2.7632    2.3054 H   0  0  0  0  0
    4.4075   -5.5414    1.8467 H   0  0  0  0  0
    3.3138   -4.2948    1.3048 H   0  0  0  0  0
    3.3949   -3.4685   -0.8592 H   0  0  0  0  0
    4.1171   -4.8691   -2.7851 H   0  0  0  0  0
    5.7197   -4.1740   -2.7169 H   0  0  0  0  0
    6.1744   -1.9690   -3.6292 H   0  0  0  0  0
    5.4076   -0.1026   -5.0413 H   0  0  0  0  0
    3.0102    0.1062   -5.6427 H   0  0  0  0  0
    1.3747   -1.5620   -4.8097 H   0  0  0  0  0
    2.1202   -3.4243   -3.3670 H   0  0  0  0  0
    6.4032   -5.6982   -1.2046 H   0  0  0  0  0
    6.2980   -6.1808    0.4610 H   0  0  0  0  0
    7.7547   -4.4985    0.9603 H   0  0  0  0  0
    7.6355   -3.8317   -0.6693 H   0  0  0  0  0
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  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  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
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL152011

>  <PubChem CID>
14986146

>  <Formula>
C22H28N2O

>  <Molecular Weight>
336.479000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC=C1CNC2C3CCN(C2CC4=CC=CC=C4)CC3

>  <Isomeric SMILES>
COC1=CC=CC=C1CN[C@H]2[C@H](N3CCC2CC3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H28N2O/c1-25-21-10-6-5-9-19(21)16-23-22-18-11-13-24(14-12-18)20(22)15-17-7-3-2-4-8-17/h2-10,18,20,22-23H,11-16H2,1H3/t20-,22-/m1/s1

>  <InChI Key>
JTNZAZWXIUSVNY-IFMALSPDSA-N

