SOG
  Mrv0541 02241214102D          

 25 25  0  0  0  0            999 V2000
    1.7331    0.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4477    0.5707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1621    0.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1621   -0.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4477   -1.0794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4477   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.5707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -1.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -0.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    0.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    1.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621    0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -0.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -1.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  1  0  0  0
  1 19  1  0  0  0  0
  1 21  1  6  0  0  0
  2  3  1  0  0  0  0
  2 16  1  6  0  0  0
  2 22  1  1  0  0  0
  3  4  1  0  0  0  0
  3 17  1  1  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  6  0  0  0
  4 24  1  1  0  0  0
  5  6  1  1  0  0  0
  5 19  1  0  0  0  0
  5 25  1  6  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08558

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1

> <INCHI_KEY>
CGVLVOOFCGWBCS-RGDJUOJXSA-N

> <FORMULA>
C14H28O5S

> <MOLECULAR_WEIGHT>
308.434

> <EXACT_MASS>
308.165744696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.192222632104622e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
35.60400808022622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.4199742066666667

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.363185057099408

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.48197646912775

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97975289903754

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
79.12159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08558

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL

$$$$