Mrv1652304062013132D          

 23 25  0  0  0  0            999 V2000
   -4.3902   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -2.7889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -3.7714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5336   -4.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5336   -5.0090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8191   -5.4215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1047   -5.0090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1047   -4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -6.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -6.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481   -5.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481   -3.7714    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
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 21  1  6  0  0  0
 14 22  1  1  0  0  0
 13 23  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0096194

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=CN3)C=C2O)O[C@H]([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO8/c16-7-3-5-1-2-15-6(5)4-8(7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-19H,(H,20,21)/t9-,10-,11+,12-,14+/m1/s1

> <INCHI_KEY>
IAHCDPVIVIKDFJ-DIACKHNESA-N

> <FORMULA>
C14H15NO8

> <MOLECULAR_WEIGHT>
325.2708

> <EXACT_MASS>
325.079766461

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.194461372743778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.4829163896666664

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.290181689415187

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2195892695368324

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279813918967

> <JCHEM_POLAR_SURFACE_AREA>
152.47

> <JCHEM_REFRACTIVITY>
73.11810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096194

> <GENERIC_NAME>
Dihyroxy-1H-indole glucuronide I

$$$$