Mrv0541 05031421152D          

 40 41  0  0  1  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0607   -6.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6111   -4.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9745   -6.1695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5876   -5.6174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2520   -4.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8144   -7.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1261   -5.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3945   -5.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645   -4.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -5.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1901   -2.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7994   -6.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060   -2.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0608   -6.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0759   -4.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    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  8  1  1  0  0  0
 12  9  1  1  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 10  1  6  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  2  0  0  0  0
 14 25  1  6  0  0  0
 15 26  1  6  0  0  0
 16 27  1  6  0  0  0
 18 28  1  1  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 17 30  1  1  0  0  0
 31 12  1  0  0  0  0
 31 20  1  0  0  0  0
 19 32  1  6  0  0  0
 20 32  1  1  0  0  0
 11 33  1  6  0  0  0
 12 34  1  6  0  0  0
 14 35  1  1  0  0  0
 15 36  1  1  0  0  0
 16 37  1  1  0  0  0
 17 38  1  6  0  0  0
 18 39  1  6  0  0  0
 19 40  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02346

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19-,20+/m1/s1

> <INCHI_KEY>
NMVDZWILYFXVBZ-PQJCEUABSA-N

> <FORMULA>
C20H36O12

> <MOLECULAR_WEIGHT>
468.4926

> <EXACT_MASS>
468.220676616

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.148515149256505e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
47.45668042605416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl octanoate

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.164330381333334

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.41654531317474

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.86003808924094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811042827384755

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999994

> <JCHEM_REFRACTIVITY>
105.55749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02346

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00139

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside

$$$$