Mrv2104 05092313262D          

 27 29  0  0  0  0            999 V2000
   -3.7053    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    0.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    2.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -1.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343   -0.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343    0.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -0.3455    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  7  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 18  1  0  0  0  0
  4 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 14 17  1  0  0  0  0
 18 27  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 19  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002992

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC(CO)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-24-17-15(23)14-12(22)7-13(9-4-5-11(21)10(6-9)8-20)27-16(14)18(25-2)19(17)26-3/h4-7,20-21,23H,8H2,1-3H3

> <INCHI_KEY>
ALLKIDGEFVCAPS-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>
-0.047897589418676494

> <JCHEM_AVERAGE_POLARIZABILITY>
37.72953709382785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-6,7,8-trimethoxy-4H-chromen-4-one

> <JCHEM_LOGP>
1.7698908910000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.203647062204878

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.376818824872974

> <JCHEM_PKA_STRONGEST_BASIC>
-2.975307725058487

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
97.13849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-6,7,8-trimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$