
 CHEMBL487627

 51 55  0  0  0  0  0  0  0  0999 V2000
    0.7743    1.0780   -0.3132 C   0  0  0  0  0
   -0.7777    1.0837   -0.2746 C   0  0  0  0  0
   -1.3024   -0.1532   -0.8882 N   0  0  0  0  0
   -0.7531   -1.3656   -0.2459 C   0  0  0  0  0
    0.7938   -1.3271   -0.3528 C   0  0  0  0  0
    1.4432   -0.1249    0.2438 N   0  0  0  0  0
    1.3708   -0.1389    1.7160 C   0  0  0  0  0
    2.2809   -1.1740    2.3394 C   0  0  0  0  0
    1.8206   -2.4381    2.7583 C   0  0  0  0  0
    2.7095   -3.3605    3.2976 C   0  0  0  0  0
    4.0696   -3.1068    3.4740 C   0  0  0  0  0
    4.5292   -1.8550    3.0566 C   0  0  0  0  0
    3.6604   -0.9135    2.4951 C   0  0  0  0  0
    1.9398   -4.4654    3.5554 N   0  0  0  0  0
    0.6469   -4.2018    3.1653 C   0  0  0  0  0
    0.5527   -2.9685    2.6965 N   0  0  0  0  0
   -0.4126   -5.2443    3.2873 C   0  0  0  0  0
   -1.4216   -4.8732    4.1131 F   0  0  0  0  0
   -0.9612   -5.5738    2.0909 F   0  0  0  0  0
    0.1002   -6.3985    3.8033 F   0  0  0  0  0
   -2.7049   -0.1310   -1.0787 C   0  0  0  0  0
   -3.2042    0.6558   -2.1446 C   0  0  0  0  0
   -4.5618    0.7147   -2.4735 C   0  0  0  0  0
   -5.5080   -0.0051   -1.7470 C   0  0  0  0  0
   -5.0268   -0.7708   -0.6863 C   0  0  0  0  0
   -3.6797   -0.8564   -0.3383 C   0  0  0  0  0
   -3.5333   -1.6854    0.7598 N   0  0  0  0  0
   -4.7465   -2.0975    1.0854 C   0  0  0  0  0
   -5.6737   -1.5749    0.2173 N   0  0  0  0  0
   -5.1794   -2.9862    2.2000 C   0  0  0  0  0
   -6.1161   -2.3756    2.9769 F   0  0  0  0  0
   -5.7679   -4.1181    1.7279 F   0  0  0  0  0
   -4.1733   -3.3707    3.0209 F   0  0  0  0  0
    1.0862    1.1631   -1.3632 H   0  0  0  0  0
    1.1562    1.9821    0.1769 H   0  0  0  0  0
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   -1.1276    1.1723    0.7620 H   0  0  0  0  0
   -1.0514   -1.4301    0.8056 H   0  0  0  0  0
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    1.2176   -2.2494    0.0558 H   0  0  0  0  0
    1.0629   -1.3441   -1.4181 H   0  0  0  0  0
    0.3482   -0.2710    2.0862 H   0  0  0  0  0
    1.6955    0.8367    2.1035 H   0  0  0  0  0
    4.7454   -3.8418    3.8973 H   0  0  0  0  0
    5.5847   -1.6108    3.1599 H   0  0  0  0  0
    4.0620    0.0428    2.1619 H   0  0  0  0  0
    2.2667   -5.3404    3.9419 H   0  0  0  0  0
   -2.4959    1.2097   -2.7585 H   0  0  0  0  0
   -4.8785    1.3219   -3.3182 H   0  0  0  0  0
   -6.5613    0.0322   -2.0035 H   0  0  0  0  0
   -6.6700   -1.7428    0.2489 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
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 10 11  2  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 29 51  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL487627

>  <PubChem CID>
44561108

>  <Formula>
C21H18F6N6

>  <Molecular Weight>
468.407000

>  <IUPAC Name>
2-(trifluoromethyl)-4-[4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]methyl]piperazin-1-yl]-1H-benzimidazole

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CN(CCN1CC2=C3C(=CC=C2)NC(=N3)C(F)(F)F)C4=CC=CC5=C4N=C(N5)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1CC2=C3C(=CC=C2)NC(=N3)C(F)(F)F)C4=CC=CC5=C4N=C(N5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H18F6N6/c22-20(23,24)18-28-13-4-1-3-12(16(13)30-18)11-32-7-9-33(10-8-32)15-6-2-5-14-17(15)31-19(29-14)21(25,26)27/h1-6H,7-11H2,(H,28,30)(H,29,31)

>  <InChI Key>
BEQHOOCNSMRQCI-UHFFFAOYSA-N

