Mrv0541 02241200522D          

 24 26  0  0  1  0            999 V2000
   16.1583   -7.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8728   -5.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018   -8.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018   -6.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8728   -9.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7293   -7.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4439   -9.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8728   -4.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7968   -4.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5872   -7.9709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5872   -7.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8728   -8.3834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8728   -6.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1583   -7.9709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4439   -8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5872   -5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018   -5.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5872   -4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162   -5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162   -4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018   -4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7968   -5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2783   -5.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8728   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
 12  5  1  6  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010363

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO8/c1-22-8-5-7-6(2-3-16-7)4-9(8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-5,10-13,15-19H,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
MLRMPLSCFCMXGJ-DKBOKBLXSA-N

> <FORMULA>
C15H17NO8

> <MOLECULAR_WEIGHT>
339.2974

> <EXACT_MASS>
339.095416525

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1195046041887

> <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-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.33702233366666673

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21667401559057

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2890925401844977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279779644473

> <JCHEM_POLAR_SURFACE_AREA>
141.47000000000003

> <JCHEM_REFRACTIVITY>
77.60040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010363

> <GENERIC_NAME>
5-Hydroxy-6-methoxyindole glucuronide

$$$$