
 CHEMBL18421

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.2235    1.5654   -0.6011 C   0  0  0  0  0
    3.3842    0.0296   -0.5024 C   0  0  0  0  0
    3.6220   -0.3028    0.9891 C   0  0  0  0  0
    2.0548   -0.6212   -0.9835 C   0  0  0  0  0
    2.0405   -2.1202   -1.0816 C   0  0  0  0  0
    3.0163   -2.9336   -0.7302 N   0  0  0  0  0
    2.5813   -4.2017   -1.0029 C   0  0  0  0  0
    3.2487   -5.4242   -0.8428 C   0  0  0  0  0
    2.5882   -6.6041   -1.2023 C   0  0  0  0  0
    1.2857   -6.5666   -1.7022 C   0  0  0  0  0
    0.6042   -5.3546   -1.8654 C   0  0  0  0  0
    1.2889   -4.1847   -1.5113 C   0  0  0  0  0
    0.9691   -2.8438   -1.5744 N   0  0  0  0  0
   -0.2915   -2.3042   -2.0707 C   0  0  0  0  0
   -0.5210   -2.5576   -3.5460 C   0  0  0  0  0
   -1.8305   -2.7855   -4.0064 C   0  0  0  0  0
   -2.0764   -3.0247   -5.3598 C   0  0  0  0  0
   -1.0180   -3.0289   -6.2590 C   0  0  0  0  0
    0.2798   -2.7802   -5.8335 C   0  0  0  0  0
    0.5275   -2.5296   -4.4826 C   0  0  0  0  0
   -1.2544   -3.2711   -7.5549 F   0  0  0  0  0
    4.6437   -0.3951   -1.3036 C   0  0  0  0  0
    4.5916   -0.1208   -2.7860 C   0  0  0  0  0
    3.6175   -0.1364   -3.5165 O   0  0  0  0  0
    5.8131    0.1466   -3.2931 O   0  0  0  0  0
    3.0370    1.8877   -1.6310 H   0  0  0  0  0
    4.1244    2.0813   -0.2492 H   0  0  0  0  0
    2.3831    1.9149    0.0096 H   0  0  0  0  0
    4.5210    0.1990    1.3655 H   0  0  0  0  0
    3.7577   -1.3752    1.1570 H   0  0  0  0  0
    2.7789    0.0265    1.6071 H   0  0  0  0  0
    1.7719   -0.2061   -1.9576 H   0  0  0  0  0
    1.2528   -0.3258   -0.2924 H   0  0  0  0  0
    4.2609   -5.4416   -0.4553 H   0  0  0  0  0
    3.0991   -7.5574   -1.0930 H   0  0  0  0  0
    0.7927   -7.4962   -1.9791 H   0  0  0  0  0
   -0.4020   -5.3337   -2.2694 H   0  0  0  0  0
   -0.3312   -1.2285   -1.8787 H   0  0  0  0  0
   -1.0769   -2.7778   -1.4684 H   0  0  0  0  0
   -2.6692   -2.7855   -3.3127 H   0  0  0  0  0
   -3.0841   -3.2098   -5.7180 H   0  0  0  0  0
    1.0933   -2.7839   -6.5520 H   0  0  0  0  0
    1.5528   -2.3304   -4.1713 H   0  0  0  0  0
    4.8744   -1.4566   -1.1777 H   0  0  0  0  0
    5.5067    0.1519   -0.8997 H   0  0  0  0  0
    5.6491    0.2787   -4.2497 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL18421

>  <PubChem CID>
14953102

>  <Formula>
C20H21FN2O2

>  <Molecular Weight>
340.398000

>  <IUPAC Name>
4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(CC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)F)CC(=O)O

>  <Isomeric SMILES>
CC(C)(CC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)F)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H21FN2O2/c1-20(2,12-19(24)25)11-18-22-16-5-3-4-6-17(16)23(18)13-14-7-9-15(21)10-8-14/h3-10H,11-13H2,1-2H3,(H,24,25)

>  <InChI Key>
APCHSEYNTSRCIY-UHFFFAOYSA-N

