5281675
  Mrv1652303202019012D          

 33 36  0  0  1  0            999 V2000
    4.2365   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    2.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409   -1.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  1  0  0  0
 13  3  1  6  0  0  0
 15  4  1  1  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 11 32  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
 14 17  1  0  0  0  0
 14 33  1  1  0  0  0
 15 16  1  0  0  0  0
 16 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000104

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1

> <INCHI_KEY>
PLAPMLGJVGLZOV-VPRICQMDSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.37645504711216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.35419709299999974

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9970769399637565

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.172660635500586

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926292654134

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
108.01309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orientin

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000104

> <GENERIC_NAME>
Orientin

$$$$