Mrv2104 03032315162D          

 32 35  0  0  1  0            999 V2000
    0.7144    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8578   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 15 13  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 18  7  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 19 21  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29 22  2  0  0  0  0
 30 18  1  0  0  0  0
 21 30  1  0  0  0  0
 19 31  1  1  0  0  0
 31 22  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000266

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21?/m0/s1

> <INCHI_KEY>
LSHVYAFMTMFKBA-ZQRQZVKFSA-N

> <FORMULA>
C22H18O10

> <MOLECULAR_WEIGHT>
442.376

> <EXACT_MASS>
442.08999678

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10618424281244962

> <JCHEM_AVERAGE_POLARIZABILITY>
42.67847272511714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.379710899

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.896944163373997

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.0322798202448

> <JCHEM_PKA_STRONGEST_BASIC>
-4.923554387075869

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
109.76439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$