Mrv1909 05171920582D          

 28 30  0  0  0  0            999 V2000
   -2.8578   -1.2374    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
    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
    1.4232   -1.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -2.2948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1377   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -2.2947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8522   -1.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1377   -2.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1377   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -2.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -3.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -3.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -2.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -2.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  1  1  0  0  0  0
 15 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  6  0  0  0
 21 19  1  0  0  0  0
 17 21  1  0  0  0  0
 21 25  1  6  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 22 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02529

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2C=C(CC(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O9/c1-26-12-5-4-10-6-9(2-3-11(10)8-12)7-13(20)27-19-16(23)14(21)15(22)17(28-19)18(24)25/h2-6,8,14-17,19,21-23H,7H2,1H3,(H,24,25)/t14-,15-,16+,17-,19?/m0/s1

> <INCHI_KEY>
IPKOMFMTOUPAMM-OOHXRKOZSA-N

> <FORMULA>
C19H20O9

> <MOLECULAR_WEIGHT>
392.36

> <EXACT_MASS>
392.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65415058589403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.4950060409999997

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212686049823873

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.36194399113711

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868986995524105

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
92.57759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+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>
DBMET02529

> <NAME>
6-methoxy-naphthylacetic acid glucuronide

$$$$