461
  Mrv1909 05171921432D          

 28 30  0  0  0  0            999 V2000
    5.9868    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723   -1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8449    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -1.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5959    1.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3104    1.7583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8814    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5959    2.9958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8814    2.5833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3104    2.5833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1670    1.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5959    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670    2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0248    2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7393    1.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0248    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0248    0.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  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 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02541

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
CAAIHLAVWBMMAA-KRPYDLPLSA-N

> <FORMULA>
C20H24O8

> <MOLECULAR_WEIGHT>
392.404

> <EXACT_MASS>
392.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.26494904240137

> <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-{[4-(6-hydroxynaphthalen-2-yl)butan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.5910512706666664

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.787730319958127

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5398070733049845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499092777345

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
97.36049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-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>
DBMET02541

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

$$$$