76720
  -OEChem-04252410362D

 15 15  0     0  0  0  0  0  0999 V2000
    5.0929   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858    0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3366    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 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
167

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAACAAACASAkAAwDIAABkCIAKDSCAICCAAkIAAIiAFGCMgNJjKENB6CWSCkwBELuYeIbgRgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
furan-2,5-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
furan-2,5-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2,5-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
furan-2,5-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2,5-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
furan-2,5-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
CHTHALBTIRVDBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
156.00587322

> <PUBCHEM_MOLECULAR_FORMULA>
C6H4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
156.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(OC(=C1)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(OC(=C1)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.00587322

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1  6  8
1  7  8
6  8  8
7  9  8
8  9  8

$$$$