Mrv1909 05171920312D          

 27 29  0  0  0  0            999 V2000
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    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -2.2141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0794   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -2.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7939   -1.3891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0794   -2.6266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0794   -0.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -2.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -0.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -3.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -3.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -2.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  4  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  1  0  0  0
 15 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  6  0  0  0
 20 18  1  0  0  0  0
 16 20  1  0  0  0  0
 20 24  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02525

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)C(OC(=O)CC2=CC3=CC=C(O)C=C3C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O9/c19-11-4-3-9-5-8(1-2-10(9)7-11)6-12(20)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h1-5,7,13-16,18-19,21-23H,6H2,(H,24,25)/t13-,14-,15+,16-,18?/m0/s1

> <INCHI_KEY>
CAJJAAUTSZDBBX-PDHYLSHYSA-N

> <FORMULA>
C18H18O9

> <MOLECULAR_WEIGHT>
378.333

> <EXACT_MASS>
378.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.537732238398426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.34911198499999985

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.78114587805126

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.362138821941797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868986995524105

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
88.09529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S)-2,3,4,5-tetrahydroxy-6-({[2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-yl]oxy}methyl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02525

> <NAME>
6-hydroxy-naphthylacetic acid glucuronide

$$$$