
 CHEMBL3758197

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.0926    0.3987   -2.1585 C   0  0  0  0  0
    2.6923    1.6501   -1.3745 C   0  0  0  0  0
    1.1666    1.7766   -1.3660 C   0  0  0  0  0
    3.2177    1.6445    0.0730 C   0  0  0  0  0
    4.6663    1.6460    0.1811 N   0  0  0  0  0
    5.4620    2.7726    0.1381 C   0  0  0  0  0
    5.1939    4.1402   -0.0098 C   0  0  0  0  0
    6.2910    5.0121    0.0096 C   0  0  0  0  0
    7.5951    4.5370    0.1580 C   0  0  0  0  0
    7.8414    3.1677    0.2982 C   0  0  0  0  0
    6.7537    2.2838    0.2942 C   0  0  0  0  0
    6.7456    0.9283    0.4529 N   0  0  0  0  0
    5.4792    0.5537    0.4231 C   0  0  0  0  0
    4.9706   -0.8310    0.7013 C   0  0  0  0  0
    5.9260   -1.8095    0.2737 O   0  0  0  0  0
    6.8299   -2.2526    1.2007 C   0  0  0  0  0
    7.2244   -1.5604    2.3441 C   0  0  0  0  0
    8.1851   -2.0989    3.2022 C   0  0  0  0  0
    8.7735   -3.3381    2.9270 C   0  0  0  0  0
    8.3779   -4.0302    1.7756 C   0  0  0  0  0
    7.4192   -3.4852    0.9167 C   0  0  0  0  0
    9.8325   -3.8991    3.8481 C   0  0  0  0  0
   11.2835   -3.5556    3.4950 C   0  0  0  0  0
   11.6690   -4.0507    2.1196 C   0  0  0  0  0
   11.6321   -5.2220    1.7672 O   0  0  0  0  0
   12.0871   -3.0388    1.3110 N   0  0  0  0  0
   12.1823   -1.7901    1.8217 C   0  0  0  0  0
   12.6097   -0.8128    1.2301 O   0  0  0  0  0
   11.6738   -1.7714    3.4913 S   0  0  0  0  0
    4.1797    0.3162   -2.2519 H   0  0  0  0  0
    2.6819    0.4296   -3.1736 H   0  0  0  0  0
    2.7160   -0.5100   -1.6776 H   0  0  0  0  0
    3.1026    2.5208   -1.9016 H   0  0  0  0  0
    0.7031    0.9430   -0.8267 H   0  0  0  0  0
    0.7687    1.7809   -2.3861 H   0  0  0  0  0
    0.8559    2.7083   -0.8821 H   0  0  0  0  0
    2.8295    0.7860    0.6317 H   0  0  0  0  0
    2.8606    2.5354    0.6051 H   0  0  0  0  0
    4.1854    4.5208   -0.1248 H   0  0  0  0  0
    6.1244    6.0825   -0.0921 H   0  0  0  0  0
    8.4303    5.2329    0.1701 H   0  0  0  0  0
    8.8488    2.7851    0.4216 H   0  0  0  0  0
    4.0681   -1.0319    0.1196 H   0  0  0  0  0
    4.6922   -0.9523    1.7550 H   0  0  0  0  0
    6.8359   -0.5742    2.5768 H   0  0  0  0  0
    8.4829   -1.5234    4.0764 H   0  0  0  0  0
    8.8135   -4.9972    1.5297 H   0  0  0  0  0
    7.1300   -4.0253    0.0186 H   0  0  0  0  0
    9.7172   -4.9915    3.8679 H   0  0  0  0  0
    9.6187   -3.5729    4.8746 H   0  0  0  0  0
   11.9581   -4.0300    4.2167 H   0  0  0  0  0
   12.3758   -3.2182    0.3610 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 29  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3758197

>  <PubChem CID>
127027011

>  <Formula>
C22H23N3O3S

>  <Molecular Weight>
409.504000

>  <IUPAC Name>
5-[[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CN1C2=CC=CC=C2N=C1COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4

>  <Isomeric SMILES>
CC(C)CN1C2=CC=CC=C2N=C1COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4

>  <InChI Std. ID>
InChI=1S/C22H23N3O3S/c1-14(2)12-25-18-6-4-3-5-17(18)23-20(25)13-28-16-9-7-15(8-10-16)11-19-21(26)24-22(27)29-19/h3-10,14,19H,11-13H2,1-2H3,(H,24,26,27)

>  <InChI Key>
BRRDPENMDBWXNL-UHFFFAOYSA-N

