Mrv0541 02241212162D          

 24 26  0  0  0  0            999 V2000
   -0.0589   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    1.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    1.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1659    2.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8804    1.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8804    1.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1659    0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1659   -0.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    0.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659    3.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949    2.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    3.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  9  2  1  0  0  0  0
  2  3  1  0  0  0  0
  7  3  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 17 20  1  6  0  0  0
 14 21  1  1  0  0  0
 15 22  1  6  0  0  0
 16 23  1  1  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030935

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](OC(=O)CC2=CNC3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1

> <INCHI_KEY>
HHDMMUWDSFASNB-JZYAIQKZSA-N

> <FORMULA>
C16H19NO7

> <MOLECULAR_WEIGHT>
337.3246

> <EXACT_MASS>
337.116151967

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.709777696358522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-(1H-indol-3-yl)acetate

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.5583119949999996

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.189115728526989

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195536206159124

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792926377

> <JCHEM_POLAR_SURFACE_AREA>
132.24

> <JCHEM_REFRACTIVITY>
80.88329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iaa-glucose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030935

> <GENERIC_NAME>
indole-3-acetyl-β-1-D-glucose

$$$$