
 CHEMBL521388

 61 65  0  0  0  0  0  0  0  0999 V2000
   -6.5493    0.7590   -1.1423 C   0  0  0  0  0
   -5.2200    0.6037   -0.4006 C   0  0  0  0  0
   -4.1044    0.1844   -1.2380 N   0  0  0  0  0
   -4.4869   -0.4139   -2.5035 C   0  0  0  0  0
   -5.2501    0.6211   -3.3353 C   0  0  0  0  0
   -6.4136    1.2811   -2.5748 C   0  0  0  0  0
   -6.3864    2.7416   -2.6453 N   0  0  0  0  0
   -7.4016    3.5458   -3.2036 C   0  0  0  0  0
   -7.0207    4.8797   -3.0496 C   0  0  0  0  0
   -7.7860    5.9383   -3.4831 C   0  0  0  0  0
   -8.9904    5.6159   -4.1075 C   0  0  0  0  0
   -9.3929    4.2763   -4.2774 C   0  0  0  0  0
   -8.5921    3.2189   -3.8196 C   0  0  0  0  0
  -10.0067    6.8818   -4.6830 Cl  0  0  0  0  0
   -5.7931    4.9108   -2.4085 N   0  0  0  0  0
   -5.3725    3.5976   -2.1480 C   0  0  0  0  0
   -4.3238    3.3215   -1.5917 O   0  0  0  0  0
   -2.8876   -0.3417   -0.6014 C   0  0  0  0  0
   -2.3631    0.5246    0.5726 C   0  0  0  0  0
   -2.4668   -0.1480    1.9453 C   0  0  0  0  0
   -3.6513   -0.9968    2.0495 N   0  0  0  0  0
   -3.7419   -2.0809    1.0746 C   0  0  0  0  0
   -2.9307   -1.8233   -0.1929 C   0  0  0  0  0
   -4.6167   -0.9631    3.0565 C   0  0  0  0  0
   -5.5107   -1.8001    3.1646 O   0  0  0  0  0
   -4.6492    0.1623    4.0183 C   0  0  0  0  0
   -4.7611    1.4655    3.5002 C   0  0  0  0  0
   -4.8758    2.5639    4.3522 C   0  0  0  0  0
   -4.9109    2.3708    5.7277 C   0  0  0  0  0
   -4.8393    1.0756    6.2483 C   0  0  0  0  0
   -4.7093   -0.0496    5.4050 C   0  0  0  0  0
   -4.6794   -1.4119    6.0522 C   0  0  0  0  0
   -3.8832   -1.4064    7.1676 F   0  0  0  0  0
   -5.9063   -1.8007    6.5018 F   0  0  0  0  0
   -4.1940   -2.4298    5.2977 F   0  0  0  0  0
   -7.0214   -0.2326   -1.1890 H   0  0  0  0  0
   -7.2282    1.3906   -0.5563 H   0  0  0  0  0
   -5.4100   -0.1093    0.4015 H   0  0  0  0  0
   -4.9814    1.5569    0.0786 H   0  0  0  0  0
   -3.6067   -0.7202   -3.0820 H   0  0  0  0  0
   -5.0925   -1.3151   -2.3478 H   0  0  0  0  0
   -4.5492    1.3775   -3.7090 H   0  0  0  0  0
   -5.6475    0.1217   -4.2295 H   0  0  0  0  0
   -7.3297    0.9632   -3.0869 H   0  0  0  0  0
   -7.4691    6.9646   -3.3483 H   0  0  0  0  0
  -10.3366    4.0546   -4.7712 H   0  0  0  0  0
   -8.9152    2.1957   -3.9591 H   0  0  0  0  0
   -5.2501    5.7197   -2.1558 H   0  0  0  0  0
   -2.1119   -0.2628   -1.3773 H   0  0  0  0  0
   -2.8570    1.5022    0.5951 H   0  0  0  0  0
   -1.3050    0.7614    0.3931 H   0  0  0  0  0
   -1.5989   -0.7997    2.1049 H   0  0  0  0  0
   -2.4209    0.6031    2.7366 H   0  0  0  0  0
   -3.3815   -2.9953    1.5619 H   0  0  0  0  0
   -4.7928   -2.2536    0.8188 H   0  0  0  0  0
   -1.8957   -2.1473   -0.0116 H   0  0  0  0  0
   -3.2920   -2.4604   -1.0081 H   0  0  0  0  0
   -4.7732    1.6268    2.4257 H   0  0  0  0  0
   -4.9530    3.5649    3.9359 H   0  0  0  0  0
   -5.0125    3.2229    6.3948 H   0  0  0  0  0
   -4.8963    0.9407    7.3283 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  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
  7  8  1  0  0  0
  7 16  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL521388

>  <PubChem CID>
44589500

>  <Formula>
C25H26ClF3N4O2

>  <Molecular Weight>
506.954000

>  <IUPAC Name>
6-chloro-3-[1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)C4CCN(CC4)C(=O)C5=CC=CC=C5C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)C4CCN(CC4)C(=O)C5=CC=CC=C5C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H26ClF3N4O2/c26-16-5-6-22-21(15-16)30-24(35)33(22)18-9-11-31(12-10-18)17-7-13-32(14-8-17)23(34)19-3-1-2-4-20(19)25(27,28)29/h1-6,15,17-18H,7-14H2,(H,30,35)

>  <InChI Key>
AQIOZTSTCKLBDS-UHFFFAOYSA-N

