ChEBI
  Mrv2104 06072104312D          

 14 14  0  0  0  0            999 V2000
   15.2930  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5786  -16.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2930  -15.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8641  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496  -16.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4351  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0075  -16.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4351  -15.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496  -15.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8641  -15.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5785  -17.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7205  -16.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7205  -15.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7205  -17.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001585

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(=C1)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)

> <INCHI_KEY>
CGQCWMIAEPEHNQ-UHFFFAOYNA-N

> <FORMULA>
C9H10O5

> <MOLECULAR_WEIGHT>
198.174

> <EXACT_MASS>
198.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.001088331303823

> <JCHEM_AVERAGE_POLARIZABILITY>
18.547348727181376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.43459905733333315

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.913823964089037

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.113631257291667

> <JCHEM_PKA_STRONGEST_BASIC>
-4.128024057113833

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
47.1479

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillylmandelic acid

> <JCHEM_VEBER_RULE>
0

$$$$