
 BDBM50259285

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.2034   -0.2345   -2.1000 C   0  0  0  0  0
    1.4483   -1.7160   -1.8584 C   0  0  0  0  0
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   -2.4016    2.5894    2.4103 C   0  0  0  0  0
   -3.1480    1.8822    1.4705 C   0  0  0  0  0
   -2.5921    0.7915    0.7885 C   0  0  0  0  0
   -3.6110    0.0033   -0.3614 Cl  0  0  0  0  0
    4.5581   -0.3447   -1.4507 C   0  0  0  0  0
    5.6157   -1.4070   -1.4722 N   0  0  0  0  0
    5.4587   -2.2039   -2.4044 O   0  0  0  0  0
    4.7335    0.0720    1.0154 C   0  0  0  0  0
    5.3713   -0.9119    1.7946 C   0  0  0  0  0
    6.2373   -0.5680    2.8365 C   0  0  0  0  0
    6.5020    0.7686    3.1147 C   0  0  0  0  0
    5.9213    1.7612    2.3332 C   0  0  0  0  0
    5.0610    1.4163    1.2873 C   0  0  0  0  0
    1.9250    0.2106   -2.7898 H   0  0  0  0  0
    0.2117   -0.1022   -2.5496 H   0  0  0  0  0
    2.3263   -2.0903   -2.3929 H   0  0  0  0  0
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    1.2136   -2.8141   -0.0014 H   0  0  0  0  0
    2.9589   -1.8246    1.2579 H   0  0  0  0  0
    3.6216   -2.5235   -0.2002 H   0  0  0  0  0
    2.5010    1.3024    0.7221 H   0  0  0  0  0
    3.0026    1.6184   -0.9266 H   0  0  0  0  0
    0.5908    1.2676   -0.6690 H   0  0  0  0  0
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    5.0990    0.5974   -1.6031 H   0  0  0  0  0
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    7.1677    1.0350    3.9316 H   0  0  0  0  0
    6.1350    2.8056    2.5371 H   0  0  0  0  0
    4.6421    2.2273    0.6967 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
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  2 36  1  0  0  0
  3  4  1  0  0  0
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  5  6  1  0  0  0
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  5 24  1  0  0  0
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  6 40  1  0  0  0
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  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
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 32 58  1  0  0  0
M  END

>  <Chemical Name>
BDBM50259285

>  <PubChem CID>
91935364

>  <Formula>
C27H26Cl2N2O

>  <Molecular Weight>
465.418000

>  <IUPAC Name>
8-[bis(2-chlorophenyl)methyl]-3-(nitrosomethyl)-3-phenyl-8-azabicyclo[3.2.1]octane

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2CC(CC1N2C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)(CN=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CC2CC(CC1N2C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)(CN=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H26Cl2N2O/c28-24-12-6-4-10-22(24)26(23-11-5-7-13-25(23)29)31-20-14-15-21(31)17-27(16-20,18-30-32)19-8-2-1-3-9-19/h1-13,20-21,26H,14-18H2

>  <InChI Key>
BLVMEXNKZWAAGC-UHFFFAOYSA-N

