70484934
  -OEChem-05092409412D

 24 25  0     1  0  0  0  0  0999 V2000
    6.8950   -0.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613   -1.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.0261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975   -0.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -0.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70484934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELuYfKyDCOQAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2H-chromene-2,7-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2H-1-benzopyran-2,7-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2<I>H</I>-chromene-2,7-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
2H-chromene-2,7-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2H-chromene-2,7-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2H-chromene-2,7-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8O5/c12-10(13)7-2-1-6-3-4-8(11(14)15)16-9(6)5-7/h1-5,8H,(H,12,13)(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
GTLPNVAUBCAHCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
220.03717335

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8O5

> <PUBCHEM_MOLECULAR_WEIGHT>
220.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C(C=C2)C(=O)O)OC1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C(C=C2)C(=O)O)OC1C(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.03717335

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  13  8
12  14  8
13  14  8
6  12  8
6  8  8
7  15  3
8  11  8

$$$$