
 CHEMBL3730500

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.1142    1.8360   -0.2230 C   0  0  0  0  0
   -0.3908    1.7895    0.1162 C   0  0  0  0  0
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    2.0241   -0.2460    2.0363 C   0  0  0  0  0
    1.7012   -0.4506    3.4946 C   0  0  0  0  0
    2.9053   -0.3325    4.4176 C   0  0  0  0  0
    3.0141    0.6813    5.3851 C   0  0  0  0  0
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    5.1270   -0.2196    6.1435 C   0  0  0  0  0
    5.0349   -1.2307    5.1885 C   0  0  0  0  0
    3.9318   -1.2886    4.3386 C   0  0  0  0  0
    4.2153    1.8191    7.3116 C   0  0  0  0  0
    4.2812    1.3057    8.5728 F   0  0  0  0  0
    5.3290    2.5890    7.1658 F   0  0  0  0  0
    3.1638    2.6856    7.3177 F   0  0  0  0  0
    0.6919    0.4751    3.8927 O   0  0  0  0  0
   -0.3451   -0.5070    0.9842 C   0  0  0  0  0
   -0.8764   -2.0009    0.8050 C   0  0  0  0  0
   -0.1940   -3.1029    1.6222 C   0  0  0  0  0
    0.5127   -4.1217    0.9546 C   0  0  0  0  0
    1.1007   -5.1741    1.6598 C   0  0  0  0  0
    0.9984   -5.2258    3.0466 C   0  0  0  0  0
    0.2945   -4.2341    3.7235 C   0  0  0  0  0
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   -2.4081   -2.1056    0.9321 C   0  0  0  0  0
   -3.1055   -1.5630    2.0264 C   0  0  0  0  0
   -4.4894   -1.7079    2.1407 C   0  0  0  0  0
   -5.2038   -2.3904    1.1613 C   0  0  0  0  0
   -4.5317   -2.9307    0.0658 C   0  0  0  0  0
   -3.1456   -2.7968   -0.0448 C   0  0  0  0  0
    1.6500    2.4009    0.5496 H   0  0  0  0  0
    1.2735    2.3569   -1.1750 H   0  0  0  0  0
   -0.9351    2.4982   -0.5203 H   0  0  0  0  0
   -0.5662    2.1236    1.1463 H   0  0  0  0  0
   -0.8259    0.7499   -2.1646 H   0  0  0  0  0
   -1.1111   -0.9052   -1.7490 H   0  0  0  0  0
    1.1725   -1.3649   -1.5081 H   0  0  0  0  0
    1.3597    0.1141   -2.4536 H   0  0  0  0  0
    2.7326    0.3718   -0.4363 H   0  0  0  0  0
    3.0549    0.0572    1.8485 H   0  0  0  0  0
    1.3027   -1.4473    3.6599 H   0  0  0  0  0
    2.2206    1.4229    5.4815 H   0  0  0  0  0
    5.9872   -0.1898    6.8099 H   0  0  0  0  0
    5.8180   -1.9809    5.1131 H   0  0  0  0  0
    3.8662   -2.0980    3.6104 H   0  0  0  0  0
    0.6522    1.1707    3.2157 H   0  0  0  0  0
   -0.7289   -0.1434    1.9430 H   0  0  0  0  0
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    0.5933   -4.1167   -0.1299 H   0  0  0  0  0
    1.6281   -5.9592    1.1251 H   0  0  0  0  0
    1.4539   -6.0432    3.5978 H   0  0  0  0  0
    0.2075   -4.2722    4.8076 H   0  0  0  0  0
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   -2.5810   -1.0258    2.8111 H   0  0  0  0  0
   -5.0073   -1.2904    2.9999 H   0  0  0  0  0
   -6.2791   -2.5026    1.2504 H   0  0  0  0  0
   -5.0879   -3.4625   -0.7015 H   0  0  0  0  0
   -2.6431   -3.2361   -0.9044 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3 21  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7 21  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 16  1  0  0  0
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 24 25  1  0  0  0
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 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 59  1  0  0  0
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 33 34  2  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3730500

>  <PubChem CID>
11561740

>  <Formula>
C29H28F3NO

>  <Molecular Weight>
463.544000

>  <IUPAC Name>
(2E)-2-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)-1-[3-(trifluoromethyl)phenyl]ethanol

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN2CCC1C(=CC(C3=CC(=CC=C3)C(F)(F)F)O)C2C(C4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN2CCC1/C(=C\C(C3=CC(=CC=C3)C(F)(F)F)O)/C2C(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H28F3NO/c30-29(31,32)24-13-7-12-23(18-24)26(34)19-25-20-14-16-33(17-15-20)28(25)27(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,18-20,26-28,34H,14-17H2/b25-19+

>  <InChI Key>
IICYPFHJKGRIGE-NCELDCMTSA-N

