Mrv1652303192001573D          

 33 36  0  0  0  0            999 V2000
   -2.9953   -1.5916    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -2.8420    2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -2.5004   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    4.7722   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    3.0014    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    1.3353   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -1.3905    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    4.3382    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -3.9508    1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -3.8038    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    3.9009   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258    2.1099    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    0.5153   -0.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8111    2.5510   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -0.7452    0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8594    1.6831   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -1.8631    0.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0288   -1.9201   -0.6281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9474   -0.0505    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    0.3161   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -0.5967   -0.5610 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4621    1.5558   -0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081    5.2337    0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275   -5.2278    1.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -4.9279   -0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    4.3241   -1.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.4258    1.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    2.0717   -1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -1.7507    1.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272   -1.9790   -1.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.8579    0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.3077   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -0.5022   -1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
 13  6  1  6  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  1  0  0  0
 16 20  1  0  0  0  0
 16 28  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000792

> <DATABASE_NAME>
CDB

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17-,18+,21+/m1/s1

> <INCHI_KEY>
OVSQVDMCBVZWGM-FZEMLGNSSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.379

> <EXACT_MASS>
464.095476084

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.14229694185356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.14483529600000053

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872520875092926

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405531686565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
109.2755

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000792

> <GENERIC_NAME>
quercetin-o-glucoside

$$$$