461
  Mrv1909 05171921072D          

 29 31  0  0  0  0            999 V2000
    8.1323    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8465    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173   -0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -1.6515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5312   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -2.8890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5312   -2.4765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1022   -2.4765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2456   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -3.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -2.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -2.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -1.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -0.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  1  0  0  0
 17 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  1  0  0  0
 21 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  6  0  0  0
 22 20  1  0  0  0  0
 18 22  1  0  0  0  0
 22 26  1  6  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02532

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C(O)CC1=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/C20H24O9/c1-9(21)14(22)7-10-2-3-12-8-13(5-4-11(12)6-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h2-6,8-9,14-18,20-25H,7H2,1H3,(H,26,27)/t9?,14?,15-,16-,17+,18-,20?/m0/s1

> <INCHI_KEY>
MXOWVECUNBKQKG-ZVAUZSHESA-N

> <FORMULA>
C20H24O9

> <MOLECULAR_WEIGHT>
408.403

> <EXACT_MASS>
408.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.11761131500477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[6-(2,3-dihydroxybutyl)naphthalen-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.01891521599999965

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.208979151633313

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4414226998528705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.015222307454822

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
98.45309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e+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>
DBMET02532

> <NAME>
reduced O-desmethyl-3-hydroxy-nabumetone glucuronide

$$$$