Mrv2104 05092313512D          

 26 28  0  0  0  0            999 V2000
   -3.0357    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -0.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    2.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646   -0.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646    1.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    1.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791   -0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -1.8169    0.0000 C   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
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 18  2  0  0  0  0
  4 19  1  0  0  0  0
  3 20  1  0  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 19 26  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002996

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-9,20H,1-4H3

> <INCHI_KEY>
IECRXMSGDFIOEY-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.346

> <EXACT_MASS>
358.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.018663799696749767

> <JCHEM_AVERAGE_POLARIZABILITY>
36.654759439500786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.0331347143333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.720817754703585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.333097275080897

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
94.80489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$