Mrv2104 12252212082D          

 18 19  0  0  0  0            999 V2000
    0.5358   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    0.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002546

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H

> <INCHI_KEY>
AOJWDTJDEGSHOA-UHFFFAOYSA-N

> <FORMULA>
C13H10O5

> <MOLECULAR_WEIGHT>
246.218

> <EXACT_MASS>
246.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6192060443318155e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
23.58277824576804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxybenzoyl)benzene-1,3,5-triol

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
3.5183375666666663

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.736088681065837

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.90738249995495

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3307677401925835

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
64.5571

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxybenzoyl)benzene-1,3,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$