
 CHEMBL208573

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.0566    0.0961    0.9240 C   0  0  0  0  0
    2.2913   -0.0321    0.0685 C   0  0  0  0  0
    2.5515   -1.1043   -0.4775 O   0  0  0  0  0
    3.0804    1.0968   -0.0810 N   0  0  0  0  0
    4.3121    1.0088   -0.8706 C   0  0  0  0  0
    4.4606    2.1999   -1.8300 C   0  0  0  0  0
    4.3299    3.5220   -1.0719 C   0  0  0  0  0
    5.2758    4.4986   -1.0450 C   0  0  0  0  0
    6.4912    4.3274   -1.8806 C   0  0  0  0  0
    7.6322    3.7188   -1.3539 C   0  0  0  0  0
    8.7770    3.5631   -2.1448 C   0  0  0  0  0
    8.8262    4.0290   -3.4722 C   0  0  0  0  0
    7.6686    4.6497   -3.9777 C   0  0  0  0  0
    6.5125    4.7875   -3.2008 C   0  0  0  0  0
   10.0431    3.8678   -4.3051 C   0  0  0  0  0
    9.9586    3.6127   -5.6872 C   0  0  0  0  0
   11.1030    3.4640   -6.4781 C   0  0  0  0  0
   12.3661    3.5525   -5.9000 C   0  0  0  0  0
   12.4849    3.7953   -4.5312 C   0  0  0  0  0
   11.3330    3.9623   -3.7477 C   0  0  0  0  0
   13.7804    3.8665   -3.9246 C   0  0  0  0  0
   14.8298    3.9172   -3.4272 N   0  0  0  0  0
    5.1093    5.6514   -0.2049 C   0  0  0  0  0
    4.4940    5.8126    0.9533 N   0  0  0  0  0
    4.6371    7.1338    1.2888 C   0  0  0  0  0
    5.3871    7.8058    0.3337 C   0  0  0  0  0
    5.6957    6.8394   -0.5893 N   0  0  0  0  0
    5.6915    9.1675    0.4106 C   0  0  0  0  0
    5.1917    9.8686    1.5249 C   0  0  0  0  0
    4.4362    9.1973    2.4892 C   0  0  0  0  0
    4.1479    7.8342    2.3963 C   0  0  0  0  0
    3.9634    9.8750    3.5447 F   0  0  0  0  0
    5.4495   11.3375    1.7053 C   0  0  0  0  0
    4.3079   12.0781    1.7336 F   0  0  0  0  0
    6.1234   11.6235    2.8523 F   0  0  0  0  0
    6.2026   11.8698    0.6985 F   0  0  0  0  0
    2.9899    3.5494   -0.3418 C   0  0  0  0  0
    2.8832    2.3686    0.6274 C   0  0  0  0  0
    0.3937    0.8662    0.5202 H   0  0  0  0  0
    1.3343    0.3243    1.9561 H   0  0  0  0  0
    0.5122   -0.8534    0.9184 H   0  0  0  0  0
    4.3442    0.0767   -1.4440 H   0  0  0  0  0
    5.1492    0.9839   -0.1613 H   0  0  0  0  0
    5.4076    2.0936   -2.3647 H   0  0  0  0  0
    3.6701    2.1584   -2.5904 H   0  0  0  0  0
    7.6354    3.3482   -0.3305 H   0  0  0  0  0
    9.6317    3.0512   -1.7063 H   0  0  0  0  0
    7.6512    5.0421   -4.9929 H   0  0  0  0  0
    5.6314    5.2544   -3.6362 H   0  0  0  0  0
    8.9886    3.5084   -6.1709 H   0  0  0  0  0
   11.0032    3.2685   -7.5438 H   0  0  0  0  0
   13.2507    3.4253   -6.5210 H   0  0  0  0  0
   11.4521    4.1715   -2.6852 H   0  0  0  0  0
    6.2464    6.9759   -1.4241 H   0  0  0  0  0
    6.2822    9.6629   -0.3552 H   0  0  0  0  0
    3.5583    7.3363    3.1564 H   0  0  0  0  0
    2.7838    4.4760    0.1927 H   0  0  0  0  0
    2.1938    3.4701   -1.0950 H   0  0  0  0  0
    3.6556    2.4328    1.4042 H   0  0  0  0  0
    1.9143    2.4019    1.1298 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 38  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7 37  1  0  0  0
  7  8  2  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
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 53  1  0  0  0
 21 22  3  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 31  1  0  0  0
 25 26  2  0  0  0
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 26 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 33  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 56  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 37 38  1  0  0  0
 37 57  1  0  0  0
 37 58  1  0  0  0
 38 59  1  0  0  0
 38 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL208573

>  <PubChem CID>
44413299

>  <Formula>
C29H22F4N4O

>  <Molecular Weight>
518.516000

>  <IUPAC Name>
3-[4-[(1-acetylpiperidin-4-ylidene)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)N1CCC(=C(C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)C4=NC5=C(N4)C=C(C(=C5)F)C(F)(F)F)CC1

>  <Isomeric SMILES>
CC(=O)N1CCC(=C(C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)C4=NC5=C(N4)C=C(C(=C5)F)C(F)(F)F)CC1

>  <InChI Std. ID>
InChI=1S/C29H22F4N4O/c1-17(38)37-11-9-21(10-12-37)27(20-7-5-19(6-8-20)22-4-2-3-18(13-22)16-34)28-35-25-14-23(29(31,32)33)24(30)15-26(25)36-28/h2-8,13-15H,9-12H2,1H3,(H,35,36)

>  <InChI Key>
DQRDAEGIDASIQJ-UHFFFAOYSA-N

