Mrv0541 02241211062D          

 27 29  0  0  0  0            999 V2000
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   -0.9998   -0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    2.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    1.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    1.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    2.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5823    2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    2.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2571   -2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -2.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -3.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -2.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
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 11 13  1  0  0  0  0
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 17 22  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013200

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(OC2=CC3=C(NC(=O)C3(O)CC(O)=O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO10/c18-5-9-11(21)12(22)13(23)14(27-9)26-6-1-2-8-7(3-6)16(25,4-10(19)20)15(24)17-8/h1-3,9,11-14,18,21-23,25H,4-5H2,(H,17,24)(H,19,20)

> <INCHI_KEY>
KZKDOIBDOJKQAC-UHFFFAOYSA-N

> <FORMULA>
C16H19NO10

> <MOLECULAR_WEIGHT>
385.3228

> <EXACT_MASS>
385.100895833

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46892909361182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-hydroxy-2-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-2.4237877126666665

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.605282242794859

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3717034452390227

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343690392

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
85.7971

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxy-2-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013200

> <GENERIC_NAME>
(R)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside

$$$$