
 CHEMBL212256

 58 63  0  0  0  0  0  0  0  0999 V2000
   -0.2064    1.3013   -0.5036 C   0  0  0  0  0
   -1.4882    1.2598    0.3385 C   0  0  0  0  0
   -2.2444    0.0152    0.1566 N   0  0  0  0  0
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    4.5995   -7.0146   -3.7700 C   0  0  0  0  0
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    6.7073   -6.2842   -2.8570 C   0  0  0  0  0
    6.0967   -5.1044   -2.4049 C   0  0  0  0  0
    8.1011   -6.5125   -2.6057 C   0  0  0  0  0
    9.2263   -6.6959   -2.3962 N   0  0  0  0  0
    2.8302    1.3548   -1.2499 C   0  0  0  0  0
    2.5154    2.5866   -0.9067 N   0  0  0  0  0
    3.3164    3.4056   -1.6568 C   0  0  0  0  0
    4.1688    2.6610   -2.4625 C   0  0  0  0  0
    3.8457    1.3586   -2.1775 N   0  0  0  0  0
    5.1044    3.2352   -3.3279 C   0  0  0  0  0
    5.1556    4.6426   -3.3665 C   0  0  0  0  0
    4.2944    5.3947   -2.5639 C   0  0  0  0  0
    3.3704    4.8024   -1.7017 C   0  0  0  0  0
    4.3475    6.7332   -2.6146 F   0  0  0  0  0
    6.1214    5.3676   -4.2596 C   0  0  0  0  0
    5.5039    6.1503   -5.1861 F   0  0  0  0  0
    6.9736    6.1792   -3.5758 F   0  0  0  0  0
    6.9200    4.5212   -4.9735 F   0  0  0  0  0
    0.2999    2.2368   -0.2559 H   0  0  0  0  0
   -0.4608    1.3380   -1.5699 H   0  0  0  0  0
   -1.2446    1.3855    1.4009 H   0  0  0  0  0
   -2.1290    2.1049    0.0632 H   0  0  0  0  0
   -2.5037   -0.0660   -0.8264 H   0  0  0  0  0
   -1.9897   -2.0489    0.3913 H   0  0  0  0  0
   -1.1511   -1.0722    1.5898 H   0  0  0  0  0
    0.4555   -2.0711    0.0187 H   0  0  0  0  0
   -0.4046   -1.3997   -1.3695 H   0  0  0  0  0
    1.8895   -0.6640    1.4580 H   0  0  0  0  0
    1.8758    1.1321    1.3056 H   0  0  0  0  0
    4.1703   -1.4354    0.5129 H   0  0  0  0  0
    5.2143   -3.4876   -0.2756 H   0  0  0  0  0
    2.7417   -3.3707   -3.8112 H   0  0  0  0  0
    1.6651   -1.3466   -2.9780 H   0  0  0  0  0
    2.9255   -5.7184   -3.4736 H   0  0  0  0  0
    4.0073   -7.7561   -4.3016 H   0  0  0  0  0
    6.4169   -8.1541   -3.9068 H   0  0  0  0  0
    6.7086   -4.3656   -1.8887 H   0  0  0  0  0
    4.2717    0.5351   -2.5777 H   0  0  0  0  0
    5.7606    2.6248   -3.9422 H   0  0  0  0  0
    2.7134    5.4061   -1.0875 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 31 58  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL212256

>  <PubChem CID>
11191034

>  <Formula>
C28H22F4N4

>  <Molecular Weight>
490.506000

>  <IUPAC Name>
3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CNCCC12CC2(C3=CC=C(C=C3)C4=CC=CC(=C4)C#N)C5=NC6=C(N5)C=C(C(=C6)F)C(F)(F)F

>  <Isomeric SMILES>
C1CNCCC12CC2(C3=CC=C(C=C3)C4=CC=CC(=C4)C#N)C5=NC6=C(N5)C=C(C(=C6)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H22F4N4/c29-22-14-24-23(13-21(22)28(30,31)32)35-25(36-24)27(16-26(27)8-10-34-11-9-26)20-6-4-18(5-7-20)19-3-1-2-17(12-19)15-33/h1-7,12-14,34H,8-11,16H2,(H,35,36)

>  <InChI Key>
FDLKOSUENWKSCR-UHFFFAOYSA-N

