Mrv2104 06072104342D          

 19 21  0  0  0  0            999 V2000
   -2.0625    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.7862    0.0000 O   0  0  0  0  0  0  0  0  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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 18  1  0  0  0  0
  2 17  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001929

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=CC2=C1OC(=O)C1=C2C(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O6/c14-7-3-1-2-5-9-6(13(18)19-12(5)7)4-8(15)10(16)11(9)17/h1-4,14-17H

> <INCHI_KEY>
KJYATAZQTTUJHP-UHFFFAOYSA-N

> <FORMULA>
C13H8O6

> <MOLECULAR_WEIGHT>
260.201

> <EXACT_MASS>
260.032087978

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4854092413709844

> <JCHEM_AVERAGE_POLARIZABILITY>
23.90348122562894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8,9,10-tetrahydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.3610661546666667

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.497887246929222

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.113231254175636

> <JCHEM_PKA_STRONGEST_BASIC>
-4.368511973509058

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
64.86270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8,9,10-tetrahydroxybenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$