
 CHEMBL3759448

 49 52  0  0  0  0  0  0  0  0999 V2000
    4.8962    3.0973   -3.5017 C   0  0  0  0  0
    5.4884    3.3831   -2.1208 C   0  0  0  0  0
    6.3721    4.6314   -2.1210 C   0  0  0  0  0
    4.4765    3.4260   -1.0668 N   0  0  0  0  0
    3.4247    4.3195   -0.9690 C   0  0  0  0  0
    2.9654    5.3778   -1.7674 C   0  0  0  0  0
    1.8243    6.0683   -1.3388 C   0  0  0  0  0
    1.1748    5.7272   -0.1538 C   0  0  0  0  0
    1.6485    4.6765    0.6368 C   0  0  0  0  0
    2.7818    3.9653    0.2140 C   0  0  0  0  0
    3.3918    2.8958    0.8055 N   0  0  0  0  0
    4.3977    2.5658    0.0172 C   0  0  0  0  0
    5.2600    1.3616    0.2295 C   0  0  0  0  0
    6.6084    1.7936    0.4163 O   0  0  0  0  0
    7.5283    0.8028    0.6413 C   0  0  0  0  0
    8.8485    1.2386    0.7628 C   0  0  0  0  0
    9.8821    0.3276    1.0021 C   0  0  0  0  0
    9.6083   -1.0401    1.1289 C   0  0  0  0  0
    8.2846   -1.4737    0.9953 C   0  0  0  0  0
    7.2525   -0.5599    0.7578 C   0  0  0  0  0
   10.7149   -2.0282    1.4303 C   0  0  0  0  0
   11.0222   -2.2581    2.9153 C   0  0  0  0  0
   11.3927   -0.9736    3.6237 C   0  0  0  0  0
   12.3492   -0.2679    3.3284 O   0  0  0  0  0
   10.5303   -0.6802    4.6358 N   0  0  0  0  0
    9.5332   -1.5512    4.9170 C   0  0  0  0  0
    8.6943   -1.4125    5.7894 O   0  0  0  0  0
    9.6283   -2.9474    3.8736 S   0  0  0  0  0
    4.2617    2.2046   -3.4773 H   0  0  0  0  0
    5.6957    2.9212   -4.2297 H   0  0  0  0  0
    4.2915    3.9266   -3.8776 H   0  0  0  0  0
    6.1453    2.5372   -1.8985 H   0  0  0  0  0
    5.8138    5.5340   -2.3863 H   0  0  0  0  0
    7.1893    4.5243   -2.8423 H   0  0  0  0  0
    6.8159    4.7942   -1.1325 H   0  0  0  0  0
    3.4566    5.6637   -2.6899 H   0  0  0  0  0
    1.4381    6.8868   -1.9429 H   0  0  0  0  0
    0.2917    6.2781    0.1600 H   0  0  0  0  0
    1.1510    4.3993    1.5594 H   0  0  0  0  0
    5.1792    0.7022   -0.6433 H   0  0  0  0  0
    4.9051    0.8371    1.1252 H   0  0  0  0  0
    9.0776    2.2979    0.6751 H   0  0  0  0  0
   10.9017    0.7005    1.0925 H   0  0  0  0  0
    8.0373   -2.5300    1.0872 H   0  0  0  0  0
    6.2446   -0.9550    0.6806 H   0  0  0  0  0
   11.6268   -1.6786    0.9273 H   0  0  0  0  0
   10.4768   -2.9876    0.9514 H   0  0  0  0  0
   11.8633   -2.9520    3.0185 H   0  0  0  0  0
   10.6296    0.1638    5.1759 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 28  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3759448

>  <PubChem CID>
127025867

>  <Formula>
C21H21N3O3S

>  <Molecular Weight>
395.477000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)N1C2=CC=CC=C2N=C1COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4

>  <Isomeric SMILES>
CC(C)N1C2=CC=CC=C2N=C1COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4

>  <InChI Std. ID>
InChI=1S/C21H21N3O3S/c1-13(2)24-17-6-4-3-5-16(17)22-19(24)12-27-15-9-7-14(8-10-15)11-18-20(25)23-21(26)28-18/h3-10,13,18H,11-12H2,1-2H3,(H,23,25,26)

>  <InChI Key>
AEIZYQAAEIHWFN-UHFFFAOYSA-N

