Mrv2104 05092313272D          

 27 29  0  0  0  0            999 V2000
   -1.4290    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4124    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
  4 13  1  0  0  0  0
 13 17  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 16  1  0  0  0  0
 16 20  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 21  2  0  0  0  0
 11 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002991

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-15-14-12(22)8-13(9-5-6-10(20)11(21)7-9)27-16(14)18(25-3)19(26-4)17(15)24-2/h5-8,20-21H,1-4H3

> <INCHI_KEY>
ZDLYNMZEAFURQY-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.345

> <EXACT_MASS>
374.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01953803464192513

> <JCHEM_AVERAGE_POLARIZABILITY>
37.60233218347554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.729569392666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.157615676088048

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.700762077937364

> <JCHEM_PKA_STRONGEST_BASIC>
-4.333193071773309

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
96.78580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,6,7,8-tetramethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$