Mrv2104 12232212552D          

 10 10  0  0  0  0            999 V2000
   -0.0125   -0.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -0.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
  5  4  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001893

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]C(=O)C1=CC=C(CO)O1

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

> <INCHI_KEY>
NOEGNKMFWQHSLB-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.111

> <EXACT_MASS>
126.031694053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0014672749135358418

> <JCHEM_AVERAGE_POLARIZABILITY>
12.033620983030056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.10135383899999993

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.64573265856331

> <JCHEM_PKA_STRONGEST_BASIC>
-3.080950200023614

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
31.726300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxymethylfurfural

> <JCHEM_VEBER_RULE>
0

$$$$