Mrv1652304062013142D          

 25 27  0  0  0  0            999 V2000
   -1.4143    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -1.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    2.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8616    3.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1471    3.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8616    1.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    2.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5760    3.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2905    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    2.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    0.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    3.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    4.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    3.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  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  1  0  0  0  0
 11 13  2  0  0  0  0
 14 12  1  1  0  0  0
 16 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  6  0  0  0
 15 24  1  1  0  0  0
 16 25  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0096197

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CNC3=C2C=CC=C3)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO8/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-4,6,11-14,16-17,19-21H,5H2,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1

> <INCHI_KEY>
BPTLUNCVRGWZSW-JHZZJYKESA-N

> <FORMULA>
C16H17NO8

> <MOLECULAR_WEIGHT>
351.3081

> <EXACT_MASS>
351.095416525

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.63202467388555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(1H-indol-3-yl)acetyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.23803745699999987

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212046230646518

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.388049170538595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868986995677924

> <JCHEM_POLAR_SURFACE_AREA>
149.31

> <JCHEM_REFRACTIVITY>
80.7507

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(1H-indol-3-yl)acetyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096197

> <GENERIC_NAME>
Indole-3-acetic-acid-O-glucuronide

$$$$