3225
 OpenBabel05082101102D

 23 24  0  0  1  0  0  0  0  0999 V2000
    4.9624    2.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184   -1.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -1.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    1.3914    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4402    0.4254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7255    0.7731    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0675   -0.1666    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0979    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    0.7715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -0.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666    1.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    0.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    1.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442   -0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4331   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    2.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -2.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3225

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
235

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAIACAAABgAIAACQCAAAAAAAAAAAAAEAAAAAABYAAAACQAAFIAAAAAHLyLCOgAAAAAAAAAAAAAIAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
GXEKYRXVRROBEV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
186.052823

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2C(C(C1O2)C(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2C(C(C1O2)C(=O)O)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
83.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.052823

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
6  10  3
7  11  3
8  12  3
9  13  3

$$$$
