
 CHEMBL468952

 58 62  0  0  0  0  0  0  0  0999 V2000
    0.1992    0.3631   -1.3055 C   0  0  0  0  0
    0.5087   -1.1193   -1.4416 C   0  0  0  0  0
    1.1813   -1.4906   -0.1241 C   0  0  0  0  0
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    0.7233   -0.4928    0.8593 N   0  0  0  0  0
   -0.5899   -0.7900    1.5026 C   0  0  0  0  0
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   -1.6876   -4.1401    3.1158 C   0  0  0  0  0
   -1.7310   -2.9313    2.4062 C   0  0  0  0  0
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   -0.9864    0.3561    2.4540 C   0  0  0  0  0
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   -2.4232    2.2029    3.1489 C   0  0  0  0  0
   -2.1270    1.1564    2.2636 C   0  0  0  0  0
   -3.1931    0.9674    0.9162 Cl  0  0  0  0  0
    3.5671    0.2928   -1.9516 C   0  0  0  0  0
    4.3351   -0.7768   -2.5006 O   0  0  0  0  0
    4.6426    0.3138    0.2836 C   0  0  0  0  0
    5.0619    1.5951    0.6929 C   0  0  0  0  0
    6.2811    1.7883    1.3499 C   0  0  0  0  0
    7.1218    0.7080    1.5941 C   0  0  0  0  0
    6.7526   -0.5608    1.1626 C   0  0  0  0  0
    5.5339   -0.7528    0.5047 C   0  0  0  0  0
    0.6140    0.9609   -2.1216 H   0  0  0  0  0
   -0.8881    0.5059   -1.3287 H   0  0  0  0  0
    1.1286   -1.3422   -2.3144 H   0  0  0  0  0
   -0.4305   -1.6733   -1.5601 H   0  0  0  0  0
    0.9463   -2.5268    0.1400 H   0  0  0  0  0
    3.0579   -1.6739    0.8473 H   0  0  0  0  0
    3.1264   -2.0821   -0.8497 H   0  0  0  0  0
    2.4640    1.4683    1.0725 H   0  0  0  0  0
    2.3354    2.0836   -0.5661 H   0  0  0  0  0
    0.1858    1.5741    0.4880 H   0  0  0  0  0
   -1.3205   -0.8872    0.6960 H   0  0  0  0  0
    1.5146   -2.0008    2.8384 H   0  0  0  0  0
    1.5716   -4.1260    4.0597 H   0  0  0  0  0
   -0.4767   -5.5167    4.2489 H   0  0  0  0  0
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    0.7733    0.1125    3.7068 H   0  0  0  0  0
    0.2288    1.9369    5.2498 H   0  0  0  0  0
   -1.8184    3.2987    4.9043 H   0  0  0  0  0
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    4.1179    1.2265   -2.1201 H   0  0  0  0  0
    2.6536    0.3530   -2.5428 H   0  0  0  0  0
    4.7254   -0.4517   -3.3297 H   0  0  0  0  0
    4.4469    2.4726    0.5115 H   0  0  0  0  0
    6.5707    2.7857    1.6711 H   0  0  0  0  0
    8.0671    0.8568    2.1083 H   0  0  0  0  0
    7.4128   -1.4066    1.3317 H   0  0  0  0  0
    5.2950   -1.7558    0.1579 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
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 25 53  1  0  0  0
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 27 28  1  0  0  0
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 29 30  1  0  0  0
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 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL468952

>  <PubChem CID>
44574705

>  <Formula>
C27H27Cl2NO

>  <Molecular Weight>
452.419000

>  <IUPAC Name>
[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methanol

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C27H27Cl2NO/c28-24-12-6-4-10-22(24)26(23-11-5-7-13-25(23)29)30-20-14-15-21(30)17-27(16-20,18-31)19-8-2-1-3-9-19/h1-13,20-21,26,31H,14-18H2

>  <InChI Key>
ANLLPDOAFMYHJC-UHFFFAOYSA-N

