Mrv2104 01252315552D          

 23 25  0  0  0  0            999 V2000
    1.7860    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  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
M  END
> <DATABASE_ID>
PHUB000652

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C(O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O8/c16-6-3-1-5(2-4-6)14-12(21)9(18)7-8(17)10(19)11(20)13(22)15(7)23-14/h1-4,16-17,19-22H

> <INCHI_KEY>
WZIBNDUAQVRELQ-UHFFFAOYSA-N

> <FORMULA>
C15H10O8

> <MOLECULAR_WEIGHT>
318.237

> <EXACT_MASS>
318.037567282

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016265866046468757

> <JCHEM_AVERAGE_POLARIZABILITY>
29.417812147747885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,6,7,8-pentahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.8527341423333332

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.174333017483015

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.153318189445523

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0562850694546775

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
78.8431

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,7,8-pentahydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$