Mrv2104 10222109292D          

 32 35  0  0  0  0            999 V2000
    0.4959    2.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.5892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9248    2.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    2.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684    3.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    2.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476   -0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -1.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    2.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -2.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684   -1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -2.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 16 26  1  0  0  0  0
 22 30  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 22  1  0  0  0  0
 20 21  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002142

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=CC(O)=CC3=C2C(=O)C[C@H](O3)C2=CC=C(O)C=C2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H20O11/c22-9-3-1-8(2-4-9)12-7-11(24)15-13(30-12)5-10(23)6-14(15)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,12,16-19,21-23,25-27H,7H2,(H,28,29)/t12-,16?,17?,18?,19?,21?/s2

> <INCHI_KEY>
ZTQGTBHHQGGBSV-RTRQRPCINA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.38

> <EXACT_MASS>
448.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1394407701089067

> <JCHEM_AVERAGE_POLARIZABILITY>
42.65448913292634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.23731449500000085

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.802525782662701

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.769260548372785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827060576842

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
103.30159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$