Mrv0541 05041411322D          

 40 41  0  0  1  0            999 V2000
    3.1957    7.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    7.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    7.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    7.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    7.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680    7.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825    7.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114    7.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413    6.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4836    7.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970    7.5436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6259    7.5436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7738    6.9673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8601    7.7878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    6.7231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1926    8.2727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4390    7.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5191    6.5516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3527    7.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9316    7.2660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1950    6.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2287    8.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970    6.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6138    8.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990    6.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2789    9.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7715    8.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547    5.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202    6.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3796    7.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5991    6.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970    8.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294    6.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3673    7.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6531    7.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873    6.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9463    8.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5252    8.7576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999    5.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6853    7.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  1  0  0  0
 13  9  1  1  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  6  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 11 23  1  1  0  0  0
 14 24  1  6  0  0  0
 15 25  1  6  0  0  0
 16 26  1  1  0  0  0
 17 27  1  6  0  0  0
 18 28  1  1  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 20  1  0  0  0  0
 19 31  1  6  0  0  0
 20 31  1  1  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
 13 34  1  6  0  0  0
 14 35  1  1  0  0  0
 15 36  1  1  0  0  0
 16 37  1  6  0  0  0
 17 38  1  1  0  0  0
 18 39  1  6  0  0  0
 19 40  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01998

> <DATABASE_NAME>
drugbank

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

> <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>
IMFJFQAURAFEAH-ZLSOQEJISA-N

> <FORMULA>
C20H38O11

> <MOLECULAR_WEIGHT>
454.5091

> <EXACT_MASS>
454.241412058

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.25377529031087e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
47.58990294370546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.400815309480668

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848674462502135

> <JCHEM_PKA_STRONGEST_BASIC>
-2.723323316838604

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
105.58729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01998

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02980

> <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

$$$$