
 CHEMBL3758885

 47 50  0  0  0  0  0  0  0  0999 V2000
    7.0944   -3.1089   -2.8778 C   0  0  0  0  0
    7.3817   -1.8596   -2.4886 C   0  0  0  0  0
    7.9117   -1.5046   -1.1311 C   0  0  0  0  0
    7.2851   -0.3106   -0.5793 N   0  0  0  0  0
    7.8562    0.9476   -0.6284 C   0  0  0  0  0
    9.0167    1.4527   -1.2313 C   0  0  0  0  0
    9.2951    2.8117   -1.0468 C   0  0  0  0  0
    8.4545    3.6252   -0.2870 C   0  0  0  0  0
    7.2973    3.1028    0.3023 C   0  0  0  0  0
    6.9967    1.7456    0.1149 C   0  0  0  0  0
    5.9223    1.0247    0.5582 N   0  0  0  0  0
    6.0893   -0.2094    0.1096 C   0  0  0  0  0
    5.0633   -1.2888    0.3015 C   0  0  0  0  0
    5.7197   -2.5402    0.4587 O   0  0  0  0  0
    5.0677   -3.4953    1.1821 C   0  0  0  0  0
    5.8966   -4.4928    1.6927 C   0  0  0  0  0
    5.3763   -5.4940    2.5082 C   0  0  0  0  0
    4.0137   -5.5085    2.8287 C   0  0  0  0  0
    3.1741   -4.5386    2.2667 C   0  0  0  0  0
    3.6976   -3.5417    1.4352 C   0  0  0  0  0
    3.4798   -6.5267    3.8064 C   0  0  0  0  0
    3.4458   -6.0329    5.2594 C   0  0  0  0  0
    2.8962   -7.1383    6.1362 C   0  0  0  0  0
    1.7545   -7.5753    6.0706 O   0  0  0  0  0
    3.8345   -7.6404    6.9862 N   0  0  0  0  0
    5.0594   -7.0666    7.0188 C   0  0  0  0  0
    6.0025   -7.4468    7.6880 O   0  0  0  0  0
    5.1067   -5.6914    5.9554 S   0  0  0  0  0
    6.7292   -3.3081   -3.8814 H   0  0  0  0  0
    7.2236   -3.9593   -2.2148 H   0  0  0  0  0
    7.2471   -1.0428   -3.1949 H   0  0  0  0  0
    8.9855   -1.3046   -1.2148 H   0  0  0  0  0
    7.8268   -2.3170   -0.4063 H   0  0  0  0  0
    9.6774    0.8295   -1.8241 H   0  0  0  0  0
   10.1851    3.2398   -1.5037 H   0  0  0  0  0
    8.6950    4.6768   -0.1535 H   0  0  0  0  0
    6.6346    3.7284    0.8891 H   0  0  0  0  0
    4.3979   -1.3251   -0.5672 H   0  0  0  0  0
    4.4821   -1.0269    1.1952 H   0  0  0  0  0
    6.9629   -4.4705    1.4833 H   0  0  0  0  0
    6.0534   -6.2388    2.9201 H   0  0  0  0  0
    2.1069   -4.5420    2.4791 H   0  0  0  0  0
    3.0153   -2.8116    1.0116 H   0  0  0  0  0
    4.0601   -7.4563    3.7238 H   0  0  0  0  0
    2.4644   -6.8067    3.4925 H   0  0  0  0  0
    2.8255   -5.1383    5.3778 H   0  0  0  0  0
    3.6267   -8.4201    7.5887 H   0  0  0  0  0
  1  2  2  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  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 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  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 38  1  0  0  0
 13 39  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 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 28  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 25  1  0  0  0
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 25 47  1  0  0  0
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 26 27  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3758885

>  <PubChem CID>
127025866

>  <Formula>
C21H19N3O3S

>  <Molecular Weight>
393.461000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C=CCN1C2=CC=CC=C2N=C1COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4

>  <Isomeric SMILES>
C=CCN1C2=CC=CC=C2N=C1COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4

>  <InChI Std. ID>
InChI=1S/C21H19N3O3S/c1-2-11-24-17-6-4-3-5-16(17)22-19(24)13-27-15-9-7-14(8-10-15)12-18-20(25)23-21(26)28-18/h2-10,18H,1,11-13H2,(H,23,25,26)

>  <InChI Key>
BJZVKFFTPXMECX-UHFFFAOYSA-N

