Mrv1652306011818522D          

 22 24  0  0  1  0            999 V2000
   18.2695   -4.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2059   -5.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9224   -6.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3078   -7.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4350   -5.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1404   -3.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9497   -8.0374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3714   -6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5642   -6.3693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6277   -5.4149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0132   -5.7552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0767   -4.8009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3331   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9497   -6.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1690   -6.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1690   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4311   -7.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4544   -6.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4544   -8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7400   -6.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7400   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7821   -3.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 11  2  1  6  0  0  0
  2 14  1  0  0  0  0
  8  3  1  6  0  0  0
  9  4  1  1  0  0  0
 10  5  1  1  0  0  0
  6 13  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB027471

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=CC=CC=C23)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
KUYNOZVWCFXSNE-BYNIDDHOSA-N

> <FORMULA>
C14H15NO7

> <MOLECULAR_WEIGHT>
309.2714

> <EXACT_MASS>
309.084851839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.17748828214342

> <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-(1H-indol-3-yloxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.17935106799999956

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216581835401184

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.511146254098941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868276404107956

> <JCHEM_POLAR_SURFACE_AREA>
132.24

> <JCHEM_REFRACTIVITY>
71.1372

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inodxyl glucuronide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027471

> <GENERIC_NAME>
Inodxyl glucuronide

$$$$