Mrv0541 02241200522D          

 24 26  0  0  1  0            999 V2000
   17.2303   -5.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5158   -6.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0868   -4.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0868   -5.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5158   -3.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9447   -3.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6592   -4.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5158   -8.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4399   -6.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8014   -4.4317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8014   -5.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5158   -4.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5158   -5.6692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2303   -4.4317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9447   -4.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2303   -6.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9447   -6.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2303   -7.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6592   -6.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6592   -7.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9447   -8.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4399   -7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9214   -7.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5158   -8.9692    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 19  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010362

> <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=C2NC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO8/c1-22-8-4-6-2-3-16-7(6)5-9(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>
NECCHCPFFUXUOB-DKBOKBLXSA-N

> <FORMULA>
C15H17NO8

> <MOLECULAR_WEIGHT>
339.2974

> <EXACT_MASS>
339.095416525

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.120578220427404

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

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.33702233366666673

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216673227879046

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.290028579181679

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279821744707

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010362

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

$$$$