Mrv2104 03032308492D          

 24 26  0  0  0  0            999 V2000
    3.4096   -2.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916    1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -0.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    2.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916    2.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    1.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096   -1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    1.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -0.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
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 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001876

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3

> <INCHI_KEY>
MSLBFGWANLXSOK-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.292

> <EXACT_MASS>
330.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002252169917537757

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71479147595791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.448087576

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.398865070199921

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.908481704225138

> <JCHEM_PKA_STRONGEST_BASIC>
-3.919639326303234

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
85.8268

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betuletol

> <JCHEM_VEBER_RULE>
0

$$$$