
 CHEMBL3731844

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.1886    0.5325    1.0483 C   0  0  0  0  0
   -0.0928    1.3850    1.0899 C   0  0  0  0  0
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   -4.2280   -4.5858    2.7971 C   0  0  0  0  0
   -3.3506   -4.8286    3.8454 C   0  0  0  0  0
   -2.3116   -3.9384    4.0887 C   0  0  0  0  0
   -2.1373   -2.8166    3.2706 C   0  0  0  0  0
   -0.4609   -2.7296    0.1165 O   0  0  0  0  0
    0.0921   -3.9195    0.4659 C   0  0  0  0  0
    0.8292   -4.1498    1.4060 O   0  0  0  0  0
   -0.2626   -4.9173   -0.5705 C   0  0  0  0  0
    0.0819   -4.5881   -1.8952 C   0  0  0  0  0
   -0.1638   -5.4770   -2.9398 C   0  0  0  0  0
   -0.7550   -6.7047   -2.6752 C   0  0  0  0  0
   -1.0971   -7.0419   -1.3645 C   0  0  0  0  0
   -0.8524   -6.1589   -0.2884 C   0  0  0  0  0
   -1.2795   -6.6235    1.0803 C   0  0  0  0  0
   -2.6317   -6.8025    1.1441 F   0  0  0  0  0
   -0.7498   -7.8465    1.3821 F   0  0  0  0  0
   -0.9571   -5.8215    2.1181 F   0  0  0  0  0
    1.4898    0.2545    2.0653 H   0  0  0  0  0
    2.0077    1.1195    0.6158 H   0  0  0  0  0
    0.0642    2.3248    0.5429 H   0  0  0  0  0
   -0.3116    1.6856    2.1213 H   0  0  0  0  0
   -0.9396    1.4181   -1.4318 H   0  0  0  0  0
   -1.7602   -0.1040   -1.4229 H   0  0  0  0  0
    0.2430   -1.1224   -1.8247 H   0  0  0  0  0
    1.0912    0.4090   -1.6288 H   0  0  0  0  0
    1.8596   -1.3035    0.0607 H   0  0  0  0  0
    0.2883   -1.9151    1.8872 H   0  0  0  0  0
   -1.2204   -0.3815    2.2860 H   0  0  0  0  0
   -3.3931   -0.5767    1.8607 H   0  0  0  0  0
   -4.7691    0.3580    0.3500 H   0  0  0  0  0
   -6.0974    0.1976   -1.7152 H   0  0  0  0  0
   -5.6729   -1.6287   -3.3404 H   0  0  0  0  0
   -3.8973   -3.3004   -2.8813 H   0  0  0  0  0
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   -5.0499   -5.2705    2.6052 H   0  0  0  0  0
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   -1.6230   -4.1205    4.9096 H   0  0  0  0  0
   -1.3215   -2.1488    3.5279 H   0  0  0  0  0
    0.5588   -3.6350   -2.1133 H   0  0  0  0  0
    0.1158   -5.2120   -3.9570 H   0  0  0  0  0
   -0.9459   -7.4051   -3.4847 H   0  0  0  0  0
   -1.5579   -8.0119   -1.1754 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  8  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  8  1  0  0  0
  7 22  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
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 23 25  1  0  0  0
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 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731844

>  <PubChem CID>
127036914

>  <Formula>
C28H26F3NO2

>  <Molecular Weight>
465.516000

>  <IUPAC Name>
[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN2CCC1C(C2C(C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5C(F)(F)F

>  <Isomeric SMILES>
C1CN2CCC1[C@H](C2C(C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H26F3NO2/c29-28(30,31)23-14-8-7-13-22(23)27(33)34-26-21-15-17-32(18-16-21)25(26)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,21,24-26H,15-18H2/t25?,26-/m1/s1

>  <InChI Key>
XGHGTLYDFMBIEO-FXDYGKIASA-N

