Mrv1909 05171921402D          

 28 30  0  0  0  0            999 V2000
   -2.3930    2.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    0.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456   -0.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -0.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    0.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6170   -0.1814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3313    0.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3313    1.0559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6170    1.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    3.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3  1  2  0  0  0  0
 12  3  1  1  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 11  4  1  6  0  0  0
 10  5  1  1  0  0  0
  9  6  1  6  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 25 26  1  0  0  0  0
 28 27  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
  7 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02538

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)CCC1=CC2=C(C=C1)C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O8/c1-10(21)2-3-11-4-5-13-9-14(7-6-12(13)8-11)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h4-10,15-18,20-24H,2-3H2,1H3,(H,25,26)/t10?,15-,16-,17+,18-,20?/m0/s1

> <INCHI_KEY>
ZCZHFUPCKXNQEX-KRPYDLPLSA-N

> <FORMULA>
C20H24O8

> <MOLECULAR_WEIGHT>
392.404

> <EXACT_MASS>
392.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.517889999570826

> <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-{[6-(3-hydroxybutyl)naphthalen-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.0938188229999999

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216661941834424

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4499822707145804

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5132066282944034

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
97.09160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 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>
DBMET02538

> <NAME>
4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (6-OH conjugated)

$$$$