Mrv0541 02241215352D          

 27 29  0  0  0  0            999 V2000
    2.1434   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5395    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016887

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=CC=C1O)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)

> <INCHI_KEY>
CZFNXFXZXWDYMZ-UHFFFAOYSA-N

> <FORMULA>
C16H12O10S

> <MOLECULAR_WEIGHT>
396.325

> <EXACT_MASS>
396.015117294

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.681944949719366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.8268801736666669

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.419719594266613

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4200531963857905

> <JCHEM_PKA_STRONGEST_BASIC>
-4.795171776942638

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
91.33629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
persicarin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016887

> <GENERIC_NAME>
Persicarin

$$$$