Mrv2104 12072215382D          

 32 35  0  0  0  0            999 V2000
   -1.0716   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0716    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0716    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2150    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2150    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 31  2  0  0  0  0
 18  1  1  0  0  0  0
 31 21  1  0  0  0  0
 21 16  2  0  0  0  0
 16  2  1  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  3  1  0  0  0  0
  3  7  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10  8  2  0  0  0  0
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 16 17  1  0  0  0  0
 19 18  1  1  0  0  0
 25 19  1  0  0  0  0
 19 20  1  0  0  0  0
 23 27  1  0  0  0  0
 23 22  1  0  0  0  0
 27 25  1  0  0  0  0
 20 22  1  0  0  0  0
 22 29  1  1  0  0  0
 23 24  1  6  0  0  0
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 27 28  1  1  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002532

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/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+/s2

> <INCHI_KEY>
PLAPMLGJVGLZOV-WQTKVTHMNA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.38

> <EXACT_MASS>
448.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015625791438511464

> <JCHEM_AVERAGE_POLARIZABILITY>
42.34627689238468

> <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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.997076939963754

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.172660635500586

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926292654134

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
108.01310000000002

> <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

$$$$