237332
  -OEChem-11232513172D

 15 15  0     0  0  0  0  0  0999 V2000
    5.0929   -0.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    0.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    1.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -0.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -0.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    1.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819   -0.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1507    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  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
237332

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
102

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAACAAACASgkAIwBIAABkCIAKhSgAICCAAkIAAIiAFGCMgNNjKENR6CWSCkwBELuYeIbgRgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(hydroxymethyl)furan-2-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
5-(hydroxymethyl)-2-furancarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(hydroxymethyl)furan-2-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
5-(hydroxymethyl)furan-2-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(hydroxymethyl)furan-2-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylolfurfural

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
NOEGNKMFWQHSLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.6

> <PUBCHEM_EXACT_MASS>
126.031694049

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
126.11

> <PUBCHEM_SMILES>
C1=C(OC(=C1)C=O)CO

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=C(OC(=C1)C=O)CO

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.031694049

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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  8  8
7  8  8

$$$$
