Mrv2104 06072104312D          

 29 32  0  0  0  0            999 V2000
   -1.0326   -0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    1.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -1.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    0.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    0.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -0.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -1.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  4 16  1  0  0  0  0
 12 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  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
 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001648

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C19H16O10/c20-7-1-3-10-11(5-7)9-4-2-8(6-12(9)28-18(10)26)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)

> <INCHI_KEY>
AAJFARBDABAXSP-UHFFFAOYNA-N

> <FORMULA>
C19H16O10

> <MOLECULAR_WEIGHT>
404.327

> <EXACT_MASS>
404.074346715

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0493479017356304

> <JCHEM_AVERAGE_POLARIZABILITY>
37.90298216859357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.37040324266666635

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.283408278105696

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1837155867362994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279618

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
92.91269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$