461
  Mrv1909 05171921252D          

 29 31  0  0  0  0            999 V2000
    8.1320    1.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -1.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -2.0114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6324   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -3.2487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6324   -2.8363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2036   -2.8363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3467   -1.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -4.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -3.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -3.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -2.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  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
 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 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02536

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1)C=C(CCC(C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O8/c1-11(28-21-18(24)16(22)17(23)19(29-21)20(25)26)3-4-12-5-6-14-10-15(27-2)8-7-13(14)9-12/h5-11,16-19,21-24H,3-4H2,1-2H3,(H,25,26)/t11?,16-,17-,18+,19-,21?/m0/s1

> <INCHI_KEY>
FCKFEZZRPILLJZ-JGKCOXQMSA-N

> <FORMULA>
C21H26O8

> <MOLECULAR_WEIGHT>
406.431

> <EXACT_MASS>
406.162767797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.50193744602251

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

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.736945326666666

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227632966147842

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5396552475805794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499092777345

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
101.84279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-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>
DBMET02536

> <NAME>
4-(6-Methoxy-2-naphthyl)- butan-2-ol glucuronide

$$$$