2244
  Marvin  12300703363D          

 21 21  0  0  0  0            999 V2000
   -0.8612   -1.2262   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -1.6852    0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -2.5635   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -2.5903   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -0.1785   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -0.2956   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    1.0925   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    0.9020   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    2.2590   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    2.1648   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -1.5271   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -1.4955    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -0.6848    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    1.1850   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.8861   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    3.1715   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    3.0149   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -1.2693    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -0.3138    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.1707    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -1.0170    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

> <StdInChI>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

> <StdInChIKey>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

> <AuxInfo>
1/1/N:13,10,9,8,7,12,6,5,11,4,2,3,1/E:(11,12)/rA:21nOOOOCCCCCCCCCHHHHHHHH/rB:;;;s1;s5;d5;d6;s7;s8d9;s2d3s6;s1d4;s12;s7;s8;s9;s10;s13;s13;s13;s2;/rC:-.8612,-1.2262,-.2662;3.0617,-1.6852,.1961;1.4447,-2.5635,-.69;-2.4189,-2.5903,-.0729;-.1412,-.1785,-.4132;1.2784,-.2956,-.3433;-.7302,1.0925,-.6232;2.0415,.902,-.342;.0491,2.259,-.6408;1.4378,2.1648,-.4724;1.9369,-1.5271,-.2701;-1.97,-1.4955,.2325;-2.7371,-.6848,1.1595;-1.7396,1.185,-.7587;3.061,.8861,-.2532;-.3946,3.1715,-.7684;2.0064,3.0149,-.4552;-3.0283,-1.2693,2.0341;-3.6371,-.3138,.6664;-2.1731,.1707,1.5341;3.5136,-1.017,.5467;

> <Formula>
C9 H8 O4

> <Mw>
180.1574

> <SMILES>
O(C(C([H])([H])[H])=O)C1=C([H])C([H])=C([H])C([H])=C1C(=O)O[H]

> <CSID>
2157

$$$$