6919
 OpenBabel05082101102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6919

>  <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>
AAADcYBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAACAAACASgkAIwDIAABkCIAKjSiAICCAAkIAAIiAFGCMgNJjKENR6CWSCkwBELuYaIJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
furan-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-furancarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
furan-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-furoic acid

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

>  <PUBCHEM_IUPAC_INCHIKEY>
SMNDYUVBFMFKNZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
112.016044

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H4O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
112.08

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)C(=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  4  8
1  7  8
4  5  8
5  6  8
6  7  8

$$$$
