HSH
  Mrv0541 02241213442D          

 25 25  0  0  0  0            999 V2000
   -4.2373    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    0.1329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9074    0.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.1329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3364    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    1.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3364   -1.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -1.1046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9074   -1.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -0.6921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4785   -1.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    0.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276   -0.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -1.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -0.4001    0.0000 H   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  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 15  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 23  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 24  1  1  0  0  0
 19 20  1  1  0  0  0
 19 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07924

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1

> <INCHI_KEY>
HEGSGKPQLMEBJL-MBJXGIAVSA-N

> <FORMULA>
C14H28O6

> <MOLECULAR_WEIGHT>
292.3685

> <EXACT_MASS>
292.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.076858409509656e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
32.33363484440686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.8127609603333328

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
72.95220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07924

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
octyl beta-D-galactopyranoside

$$$$