
 CHEMBL346154

 63 67  0  0  0  0  0  0  0  0999 V2000
    2.7570    0.0933    3.9700 C   0  0  0  0  0
    3.7296   -0.0387    2.9417 O   0  0  0  0  0
    3.7514    0.9273    1.9708 C   0  0  0  0  0
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    5.3700   -0.6082    0.7275 C   0  0  0  0  0
    4.6344   -1.7210    0.1128 N   0  0  0  0  0
    5.4623   -2.9417   -0.0298 C   0  0  0  0  0
    5.9909   -3.4610    1.3378 C   0  0  0  0  0
    4.8096   -3.9338    2.2004 C   0  0  0  0  0
    4.0139   -4.9978    1.4320 C   0  0  0  0  0
    4.6768   -5.3568    0.1553 N   0  0  0  0  0
    4.6620   -4.1349   -0.7282 C   0  0  0  0  0
    5.1628   -4.3933   -2.2118 C   0  0  0  0  0
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    2.9104   -7.0883   -3.8110 C   0  0  0  0  0
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    5.9052   -2.9639   -4.1745 C   0  0  0  0  0
    6.0506   -5.7975    0.4572 C   0  0  0  0  0
    6.8893   -4.6731    1.0604 C   0  0  0  0  0
    2.7756   -0.8229    4.5673 H   0  0  0  0  0
    1.7475    0.2003    3.5579 H   0  0  0  0  0
    3.0040    0.9280    4.6342 H   0  0  0  0  0
    2.4844    2.4101    2.9334 H   0  0  0  0  0
    2.6664    4.0510    1.1334 H   0  0  0  0  0
    4.0169    3.5604   -0.8864 H   0  0  0  0  0
    5.2169    1.4118   -1.0811 H   0  0  0  0  0
    5.7166   -0.8590    1.7341 H   0  0  0  0  0
    6.2743   -0.3922    0.1431 H   0  0  0  0  0
    4.3234   -1.4135   -0.8078 H   0  0  0  0  0
    6.3287   -2.6880   -0.6533 H   0  0  0  0  0
    6.5864   -2.7139    1.8683 H   0  0  0  0  0
    5.1851   -4.3575    3.1402 H   0  0  0  0  0
    4.1581   -3.0943    2.4660 H   0  0  0  0  0
    3.8978   -5.8953    2.0524 H   0  0  0  0  0
    2.9931   -4.6446    1.2413 H   0  0  0  0  0
    3.6025   -3.8567   -0.8023 H   0  0  0  0  0
    6.2565   -4.4933   -2.1283 H   0  0  0  0  0
    6.5656   -6.7266   -2.6129 H   0  0  0  0  0
    5.7790   -8.8767   -3.4983 H   0  0  0  0  0
    3.4400   -9.1211   -4.2892 H   0  0  0  0  0
    1.8866   -7.1926   -4.1637 H   0  0  0  0  0
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    6.4914   -1.7330   -5.8455 H   0  0  0  0  0
    6.7829   -3.5990   -4.2635 H   0  0  0  0  0
    6.5512   -6.1859   -0.4315 H   0  0  0  0  0
    6.0160   -6.6480    1.1505 H   0  0  0  0  0
    7.3613   -5.0157    1.9897 H   0  0  0  0  0
    7.6972   -4.3914    0.3731 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
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 24 25  2  0  0  0
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 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
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 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>
CHEMBL346154

>  <PubChem CID>
490428

>  <Formula>
C28H32N2O

>  <Molecular Weight>
412.577000

>  <IUPAC Name>
(2R,3R)-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-/m1/s1

>  <InChI Key>
FLNYLINBEZROPL-VSGBNLITSA-N

