74663
  -OEChem-05072415292D

 17 17  0     0  0  0  0  0  0999 V2000
    5.0929   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -0.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  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  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
74.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAACAAACASgkAIwBIAABkCIAKBSAAICCAAkIAAIiAFGCMgNNjKENRqCWSCkwBELuYeIZAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(hydroxymethyl)-2-furyl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[5-(hydroxymethyl)-2-furanyl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(hydroxymethyl)furan-2-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[5-(hydroxymethyl)furan-2-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(hydroxymethyl)furan-2-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-methylol-2-furyl)methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
DSLRVRBSNLHVBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
128.047344113

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
128.13

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

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

> <PUBCHEM_CACTVS_TPSA>
53.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.047344113

> <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  5  8
4  6  8
5  7  8
6  7  8

$$$$