25201489
  Mrv2104 06072104242D          

 22 24  0  0  0  0            999 V2000
    5.2223    0.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1347    0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
PHUB000671

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1=C([O-])C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1

> <INCHI_KEY>
SQFSKOYWJBQGKQ-UHFFFAOYSA-M

> <FORMULA>
C16H11O6

> <MOLECULAR_WEIGHT>
299.259

> <EXACT_MASS>
299.056111654

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9013294164124708

> <JCHEM_AVERAGE_POLARIZABILITY>
29.392926765383038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-olate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.6057588416666664

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9543821995856625

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.383164711761815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.88755903488193

> <JCHEM_POLAR_SURFACE_AREA>
99.05000000000001

> <JCHEM_REFRACTIVITY>
89.91390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kaempferide(1-)

> <JCHEM_VEBER_RULE>
0

$$$$