Mrv0541 02231215532D          

 31 32  0  0  1  0            999 V2000
    3.1957   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -6.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391   -6.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680   -6.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970   -6.7186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1970   -5.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259   -6.7186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3796   -7.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   -6.4410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4836   -7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2287   -7.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5991   -5.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3527   -6.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0202   -5.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7738   -6.1423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4413   -5.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550   -4.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8601   -6.9628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6138   -7.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1926   -7.4477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2789   -8.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390   -7.1122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7715   -7.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5191   -5.7266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8547   -4.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -5.8981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0990   -5.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 13 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01998

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCC[C@@H](O)C[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11-,12+,13+,14+,15+,16-,17+,18-,19-,20+/m1/s1

> <INCHI_KEY>
InChIKey=IMFJFQAURAFEAH-WXZRAZJNSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.3321645684149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
454.241412058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H38O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(2S,3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-[(2R)-2-hydroxynonyl]oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.3069344800000002

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
454.5091

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.40081530948067

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848674462502135

> <JCHEM_PKA_STRONGEST_BASIC>
-2.723323316838604

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
105.58730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(2S,3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-[(2R)-2-hydroxynonyl]oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01998

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol

$$$$