
 MLS000099123

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.8796   -1.8387    5.8960 C   0  0  0  0  0
    4.6926   -1.3207    4.8418 O   0  0  0  0  0
    4.1883   -0.2226    4.2256 C   0  0  0  0  0
    3.1254    0.3203    4.5008 O   0  0  0  0  0
    5.1246    0.2828    3.1764 C   0  0  0  0  0
    6.3024   -0.4334    2.8814 C   0  0  0  0  0
    7.2085    0.0416    1.9340 C   0  0  0  0  0
    6.9561    1.2414    1.2835 C   0  0  0  0  0
    5.7820    1.9491    1.5511 C   0  0  0  0  0
    4.8360    1.4738    2.4717 C   0  0  0  0  0
    3.6217    2.1761    2.7072 N   0  0  0  0  0
    3.0617    3.1405    1.8883 C   0  0  0  0  0
    3.4813    3.4793    0.7861 O   0  0  0  0  0
    1.8126    3.7854    2.3819 C   0  0  0  0  0
    0.9174    4.2898    1.4270 C   0  0  0  0  0
   -0.2224    4.9793    1.8304 C   0  0  0  0  0
   -0.4616    5.1974    3.1901 C   0  0  0  0  0
    0.4089    4.6752    4.1465 C   0  0  0  0  0
    1.5506    3.9716    3.7462 C   0  0  0  0  0
   -1.5273    5.9264    3.6532 O   0  0  0  0  0
   -2.0999    6.7223    2.6070 C   0  0  0  0  0
   -2.3039    5.8859    1.3548 C   0  0  0  0  0
   -1.0470    5.4382    0.8358 O   0  0  0  0  0
    2.9775   -2.2986    5.4804 H   0  0  0  0  0
    3.6201   -1.0550    6.6151 H   0  0  0  0  0
    4.4539   -2.6073    6.4193 H   0  0  0  0  0
    6.5303   -1.3719    3.3821 H   0  0  0  0  0
    8.1130   -0.5188    1.7104 H   0  0  0  0  0
    7.6660    1.6340    0.5592 H   0  0  0  0  0
    5.6385    2.8906    1.0275 H   0  0  0  0  0
    3.0374    1.7991    3.4554 H   0  0  0  0  0
    1.1131    4.1531    0.3655 H   0  0  0  0  0
    0.2163    4.8460    5.2027 H   0  0  0  0  0
    2.2414    3.6184    4.5071 H   0  0  0  0  0
   -3.0590    7.1067    2.9674 H   0  0  0  0  0
   -1.4395    7.5777    2.4154 H   0  0  0  0  0
   -2.7899    6.4817    0.5758 H   0  0  0  0  0
   -2.9302    5.0082    1.5559 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
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 14 19  1  0  0  0
 15 16  1  0  0  0
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 16 23  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
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 19 34  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
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 22 38  1  0  0  0
M  END

>  <Chemical Name>
MLS000099123

>  <PubChem CID>
713311

>  <Formula>
C17H15NO5

>  <Molecular Weight>
313.309000

>  <IUPAC Name>
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC(=O)C1=CC=CC=C1NC(=O)C2=CC3=C(C=C2)OCCO3

>  <Isomeric SMILES>
COC(=O)C1=CC=CC=C1NC(=O)C2=CC3=C(C=C2)OCCO3

>  <InChI Std. ID>
InChI=1S/C17H15NO5/c1-21-17(20)12-4-2-3-5-13(12)18-16(19)11-6-7-14-15(10-11)23-9-8-22-14/h2-7,10H,8-9H2,1H3,(H,18,19)

>  <InChI Key>
AWFOICWLUXROFE-UHFFFAOYSA-N

