Mrv2104 06072104302D          

 35 38  0  0  1  0            999 V2000
   10.5653   -7.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8550   -6.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8516   -6.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5689   -5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1410   -5.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   -7.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   -4.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2793   -6.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826   -6.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203   -6.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308   -8.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2863   -4.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9967   -5.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7134   -5.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7134   -7.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0002   -4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961   -6.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961   -6.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7134   -8.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7174   -4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -5.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680   -6.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8531   -5.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -6.1092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1401   -6.9321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8551   -7.3437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5680   -6.9327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4224   -5.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -8.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -7.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -7.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -4.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2893   -3.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7096   -6.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  1  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
  9 10  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 24 25  1  0  0  0  0
 27 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  6  0  0  0
 26 27  1  0  0  0  0
 28 32  2  0  0  0  0
 27 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 28  1  1  0  0  0
 23 24  1  0  0  0  0
 26 29  1  1  0  0  0
 28 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001428

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O14/c22-7-3-6(33-21-17(30)14(27)16(29)19(35-21)20(31)32)4-10-11(7)13(26)15(28)18(34-10)5-1-8(23)12(25)9(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1

> <INCHI_KEY>
VNDJCGMKSHKEIZ-JENRNSKYSA-N

> <FORMULA>
C21H18O14

> <MOLECULAR_WEIGHT>
494.361

> <EXACT_MASS>
494.06965526

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.563068673600061

> <JCHEM_AVERAGE_POLARIZABILITY>
44.64941851469354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-0.0950594129999997

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.048830147912779

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.720205441375463

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9548274303482915

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999998

> <JCHEM_REFRACTIVITY>
110.85489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myricetin 7-O-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$