Mrv2104 06072104252D          

 32 35  0  0  0  0            999 V2000
    1.7862   -3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -2.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -1.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    2.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    1.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000695

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2

> <INCHI_KEY>
OXJKSVCEIOYZQL-UHFFFAOYNA-N

> <FORMULA>
C20H18O12

> <MOLECULAR_WEIGHT>
450.352

> <EXACT_MASS>
450.07982602

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0316778769077073

> <JCHEM_AVERAGE_POLARIZABILITY>
41.58388459377766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.1819343243333331

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.741259675434623

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.367302500273735

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
105.29389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$