
 CHEMBL2296899

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.0001    0.0898   -0.5431 C   0  0  0  0  0
    2.4356   -0.1763   -0.2611 C   0  0  0  0  0
    3.0877   -1.4067   -0.2514 C   0  0  0  0  0
    4.4078   -1.2224    0.0657 O   0  0  0  0  0
    4.6085    0.1050    0.2552 C   0  0  0  0  0
    3.4300    0.8095    0.0556 C   0  0  0  0  0
    3.4575    2.2162    0.1878 C   0  0  0  0  0
    4.6681    2.8227    0.5720 C   0  0  0  0  0
    5.8300    2.0692    0.7671 C   0  0  0  0  0
    5.8262    0.6838    0.6004 C   0  0  0  0  0
    2.2956    2.9080   -0.0423 O   0  0  0  0  0
    2.4558    4.2483   -0.5016 C   0  0  0  0  0
    1.2082    4.6401   -1.2674 C   0  0  0  0  0
    1.1478    4.3497   -2.6511 C   0  0  0  0  0
   -0.0290    4.7435   -3.3310 C   0  0  0  0  0
   -0.2748    4.5780   -4.6399 N   0  0  0  0  0
   -1.7841    5.2166   -4.9156 S   0  0  0  0  0
   -2.1916    5.7322   -3.3888 N   0  0  0  0  0
   -1.1550    5.4198   -2.5959 C   0  0  0  0  0
   -1.0647    5.6715   -1.2070 C   0  0  0  0  0
    0.1289    5.2638   -0.5793 C   0  0  0  0  0
    2.6151   -2.7444   -0.5057 C   0  0  0  0  0
    1.4818   -3.1010   -0.7936 O   0  0  0  0  0
    3.5987   -3.6676   -0.3993 O   0  0  0  0  0
    0.4006   -0.8240   -0.5373 H   0  0  0  0  0
    0.8881    0.5647   -1.5225 H   0  0  0  0  0
    0.5773    0.7565    0.2156 H   0  0  0  0  0
    4.7283    3.8951    0.7358 H   0  0  0  0  0
    6.7529    2.5686    1.0552 H   0  0  0  0  0
    6.7154    0.0819    0.7428 H   0  0  0  0  0
    3.3212    4.3572   -1.1689 H   0  0  0  0  0
    2.5935    4.9177    0.3563 H   0  0  0  0  0
    1.9558    3.8552   -3.1782 H   0  0  0  0  0
   -1.8705    6.1502   -0.6642 H   0  0  0  0  0
    0.2210    5.4397    0.4941 H   0  0  0  0  0
    3.1433   -4.5094   -0.5965 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 22  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
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2296899

>  <PubChem CID>
76324075

>  <Formula>
C17H12N2O4S

>  <Molecular Weight>
340.353000

>  <IUPAC Name>
4-(2,1,3-benzothiadiazol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(OC2=C1C(=CC=C2)OCC3=CC4=NSN=C4C=C3)C(=O)O

>  <Isomeric SMILES>
CC1=C(OC2=C1C(=CC=C2)OCC3=CC4=NSN=C4C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H12N2O4S/c1-9-15-13(3-2-4-14(15)23-16(9)17(20)21)22-8-10-5-6-11-12(7-10)19-24-18-11/h2-7H,8H2,1H3,(H,20,21)

>  <InChI Key>
CZCPERJVDUPGST-UHFFFAOYSA-N

