Mrv2104 03282421402D          

 21 24  0  0  0  0            999 V2000
    9.4735   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -4.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735   -3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268   -3.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1969   -4.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6205   -4.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8971   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -4.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6205   -5.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3905   -4.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -5.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3905   -5.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8805   -4.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1969   -5.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8971   -5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033   -3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798   -2.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
 14  2  2  0  0  0  0
 10  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  5  1  0  0  0  0
  9  6  2  0  0  0  0
 17  6  1  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 12  8  2  0  0  0  0
 20 10  2  0  0  0  0
 19 11  2  0  0  0  0
 18 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  2  0  0  0  0
 21 19  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003036

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2

> <INCHI_KEY>
KNJNBKINYHZUGC-UHFFFAOYSA-N

> <FORMULA>
C16H10O5

> <MOLECULAR_WEIGHT>
282.251

> <EXACT_MASS>
282.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7689362984654357

> <JCHEM_AVERAGE_POLARIZABILITY>
28.21067778522132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one

> <JCHEM_LOGP>
2.6572365006666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.477841363541507

> <JCHEM_PKA_STRONGEST_BASIC>
-4.64731345698964

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
73.48800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pseudobaptigenin

> <JCHEM_VEBER_RULE>
0

$$$$