10268
  -OEChem-10311114432D

 12 12  0     0  0  0  0  0  0999 V2000
    3.3660   -1.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -0.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -2.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8294    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  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10268

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
99.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAACAAADACgmAIwDIAABkCIAijSiAACCAAkIAAIiAEGCMgMJxQMJQoCWWCFYBEAMYBDAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
furan-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-furancarboxylic acid

> <PUBCHEM_IUPAC_NAME>
furan-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-furoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
IHCCAYCGZOLTEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
112.016044

> <PUBCHEM_MOLECULAR_FORMULA>
C5H4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
112.08346

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC=C1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC=C1C(=O)O

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.016044

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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
4  5  8
4  6  8
5  7  8

$$$$