
 CHEMBL454088

 53 57  0  0  0  0  0  0  0  0999 V2000
    0.8756    1.4209   -0.4022 C   0  0  0  0  0
   -0.6543    1.1784   -0.3883 C   0  0  0  0  0
   -0.9986   -0.0525   -1.1331 N   0  0  0  0  0
   -0.2038   -1.2302   -0.7416 C   0  0  0  0  0
    1.3109   -0.9059   -0.7668 C   0  0  0  0  0
    1.7096    0.2766    0.0419 N   0  0  0  0  0
    1.5469    0.0444    1.4907 C   0  0  0  0  0
    2.5943   -0.8990    2.1071 C   0  0  0  0  0
    2.3512   -1.0712    3.5087 O   0  0  0  0  0
    1.3218   -1.9296    3.8755 C   0  0  0  0  0
    0.8358   -1.7148    5.1762 C   0  0  0  0  0
   -0.1785   -2.5084    5.7145 C   0  0  0  0  0
   -0.7341   -3.5615    4.9846 C   0  0  0  0  0
   -0.2275   -3.7765    3.7014 C   0  0  0  0  0
    0.7714   -2.9945    3.1234 C   0  0  0  0  0
    1.0434   -3.4566    1.8509 N   0  0  0  0  0
    0.2894   -4.5289    1.6696 C   0  0  0  0  0
   -0.5242   -4.7277    2.7578 N   0  0  0  0  0
    0.2440   -5.4658    0.5090 C   0  0  0  0  0
    0.5397   -6.7372    0.8851 F   0  0  0  0  0
   -0.9979   -5.5057   -0.0400 F   0  0  0  0  0
    1.1043   -5.1286   -0.4822 F   0  0  0  0  0
   -2.3670   -0.1915   -1.3797 C   0  0  0  0  0
   -2.9717    0.6839   -2.3104 C   0  0  0  0  0
   -4.3437    0.6223   -2.6485 C   0  0  0  0  0
   -5.1803   -0.3264   -2.0657 C   0  0  0  0  0
   -4.5977   -1.1768   -1.1579 C   0  0  0  0  0
   -3.2348   -1.1179   -0.8153 C   0  0  0  0  0
   -3.0303   -2.0944    0.1665 N   0  0  0  0  0
   -4.2295   -2.7574    0.4151 C   0  0  0  0  0
   -4.4475   -3.9773    1.5036 S   0  0  0  0  0
   -5.1994   -2.1917   -0.4127 N   0  0  0  0  0
    1.1767    1.6727   -1.4281 H   0  0  0  0  0
    1.1105    2.3095    0.1966 H   0  0  0  0  0
   -1.1323    2.0588   -0.8344 H   0  0  0  0  0
   -1.0151    1.0999    0.6450 H   0  0  0  0  0
   -0.4587   -1.5526    0.2685 H   0  0  0  0  0
   -0.3968   -2.0617   -1.4300 H   0  0  0  0  0
    1.8793   -1.7908   -0.4623 H   0  0  0  0  0
    1.6085   -0.7149   -1.8066 H   0  0  0  0  0
    0.5370   -0.2954    1.7431 H   0  0  0  0  0
    1.6550    1.0028    2.0177 H   0  0  0  0  0
    3.5772   -0.4182    2.0272 H   0  0  0  0  0
    2.7032   -1.8553    1.5937 H   0  0  0  0  0
    1.2586   -0.9095    5.7736 H   0  0  0  0  0
   -0.5352   -2.3079    6.7230 H   0  0  0  0  0
   -1.5141   -4.1865    5.4082 H   0  0  0  0  0
   -1.2054   -5.4698    2.8610 H   0  0  0  0  0
   -2.3543    1.4263   -2.8146 H   0  0  0  0  0
   -4.7439    1.3240   -3.3784 H   0  0  0  0  0
   -6.2317   -0.3810   -2.3149 H   0  0  0  0  0
   -2.1787   -2.2691    0.6700 H   0  0  0  0  0
   -6.1695   -2.4588   -0.4409 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 48  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL454088

>  <PubChem CID>
44561221

>  <Formula>
C21H21F3N6OS

>  <Molecular Weight>
462.495000

>  <IUPAC Name>
4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazole-2-thione

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CCOC2=CC=CC3=C2N=C(N3)C(F)(F)F)C4=CC=CC5=C4NC(=S)N5

>  <Isomeric SMILES>
C1CN(CCN1CCOC2=CC=CC3=C2N=C(N3)C(F)(F)F)C4=CC=CC5=C4NC(=S)N5

>  <InChI Std. ID>
InChI=1S/C21H21F3N6OS/c22-21(23,24)19-25-14-4-2-6-16(18(14)27-19)31-12-11-29-7-9-30(10-8-29)15-5-1-3-13-17(15)28-20(32)26-13/h1-6H,7-12H2,(H,25,27)(H2,26,28,32)

>  <InChI Key>
ARIXJZBDJAGYBK-UHFFFAOYSA-N

