BHG
  Mrv0541 02231217282D          

 23 23  0  0  0  0            999 V2000
   -0.5339    0.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1805    0.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -0.6521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1805   -1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -1.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2484   -1.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -0.6521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6774   -1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    0.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2484    0.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    0.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -0.5507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -1.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 20  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 21  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 22  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 23  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04141

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
JVAZJLFFSJARQM-YBXAARCKSA-N

> <FORMULA>
C12H24O6

> <MOLECULAR_WEIGHT>
264.3154

> <EXACT_MASS>
264.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.07685840950958e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
28.11138906320273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.07637636966666621

> <ALOGPS_LOGS>
-0.67

> <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>
12.210987486903672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
63.7502

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04141

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00697

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol

$$$$