Mrv2104 06072104292D          

 30 33  0  0  1  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998    0.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -0.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -0.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010    1.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379    1.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 23  1  0  0  0  0
 19 20  1  0  0  0  0
 24 19  1  0  0  0  0
 22 26  1  0  0  0  0
 21 25  1  0  0  0  0
 23 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001397

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=CC3=C(C=C2)C2=CC(O)=C(O)C=C2C(=O)O3)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O11/c20-10-4-8-7-2-1-6(3-12(7)29-18(27)9(8)5-11(10)21)28-19-15(24)13(22)14(23)16(30-19)17(25)26/h1-5,13-16,19-24H,(H,25,26)

> <INCHI_KEY>
DDAQYQCCOWZGDO-UHFFFAOYSA-N

> <FORMULA>
C19H16O11

> <MOLECULAR_WEIGHT>
420.326

> <EXACT_MASS>
420.069261335

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.250078360836366

> <JCHEM_AVERAGE_POLARIZABILITY>
38.793694673242825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
0.06683792099999972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.476797871381167

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.187119629455068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279618

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
94.89359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-({8,9-dihydroxy-6-oxobenzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$