Dihydroquercetin
  Mrv2104 06072104322D          

 22 24  0  0  1  0            999 V2000
    1.9486   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001762

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14?,15-/m1/s1

> <INCHI_KEY>
CXQWRCVTCMQVQX-YSSOQSIOSA-N

> <FORMULA>
C15H12O7

> <MOLECULAR_WEIGHT>
304.254

> <EXACT_MASS>
304.058302726

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.169165213123848

> <JCHEM_AVERAGE_POLARIZABILITY>
28.935316928985802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.8163842679999997

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.00135193872008

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.742827034290162

> <JCHEM_PKA_STRONGEST_BASIC>
-4.040608005010741

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
74.60890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$