
 CHEMBL3953664

 57 60  0  0  0  0  0  0  0  0999 V2000
    2.7955    1.1620   -0.8005 C   0  0  0  0  0
    3.8550    1.1667    0.2718 C   0  0  0  0  0
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    1.1467   -2.2646    1.4336 C   0  0  0  0  0
    1.7283   -0.8562    1.3839 C   0  0  0  0  0
    1.0843    0.1603    1.5947 O   0  0  0  0  0
    2.3327   -4.5282    1.3711 C   0  0  0  0  0
    3.3920   -4.9199    1.8627 O   0  0  0  0  0
    1.1984   -5.3110    1.2723 N   0  0  0  0  0
    1.0298   -6.5724    1.8921 C   0  0  0  0  0
    0.0148   -7.4149    1.4236 C   0  0  0  0  0
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    1.6411   -8.2684    3.5487 C   0  0  0  0  0
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    2.5283   -8.6883    4.6971 C   0  0  0  0  0
    3.8477   -8.6952    4.3652 F   0  0  0  0  0
    2.4126   -7.8606    5.7718 F   0  0  0  0  0
    2.2538   -9.9399    5.1601 F   0  0  0  0  0
   -1.2309   -9.6321    1.4423 C   0  0  0  0  0
   -0.6842  -10.7043    0.8065 F   0  0  0  0  0
   -2.0285  -10.1417    2.4207 F   0  0  0  0  0
   -2.0686   -9.0482    0.5417 F   0  0  0  0  0
    2.7699    0.1947   -1.3120 H   0  0  0  0  0
    3.0092    1.9134   -1.5697 H   0  0  0  0  0
    1.8121    1.3959   -0.3889 H   0  0  0  0  0
    6.8445    1.2816    2.7536 H   0  0  0  0  0
    6.4921    3.1374    1.1865 H   0  0  0  0  0
    4.6145    3.0849   -0.3999 H   0  0  0  0  0
    5.7995   -1.8097    2.6784 H   0  0  0  0  0
    4.4745   -1.1401    3.6976 H   0  0  0  0  0
    6.1178   -0.5623    3.8797 H   0  0  0  0  0
    3.7784   -2.6290    2.2151 H   0  0  0  0  0
    4.3556   -2.5308    0.5251 H   0  0  0  0  0
    2.8182   -2.4604   -1.2376 H   0  0  0  0  0
    2.4952   -4.1763   -1.1273 H   0  0  0  0  0
    0.6845   -3.0745   -2.4336 H   0  0  0  0  0
   -1.2298   -2.4118   -1.1488 H   0  0  0  0  0
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    2.5861   -6.3591    3.3899 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
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 12 48  1  0  0  0
 13 14  2  0  0  0
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 32 35  1  0  0  0
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 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3953664

>  <PubChem CID>
88954767

>  <Formula>
C25H22F6N2O2

>  <Molecular Weight>
496.453000

>  <IUPAC Name>
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-3,4,7,7a-tetrahydroisoindole-3a-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)N2CC3(CC=CCC3C2=O)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)N2CC3(CC=CCC3C2=O)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H22F6N2O2/c1-14-6-5-7-15(2)20(14)33-13-23(9-4-3-8-19(23)21(33)34)22(35)32-18-11-16(24(26,27)28)10-17(12-18)25(29,30)31/h3-7,10-12,19H,8-9,13H2,1-2H3,(H,32,35)

>  <InChI Key>
HDBGYYQQPDTCQA-UHFFFAOYSA-N

