Mrv0541 05041405292D          

 12 11  0  0  1  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.1270    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04079

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1

> <INCHI_KEY>
HXYCHJFUBNTKQR-RNFRBKRXSA-N

> <FORMULA>
C7H16O3

> <MOLECULAR_WEIGHT>
148.2001

> <EXACT_MASS>
148.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.7227942413186367e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
16.736461998896324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-heptane-1,2,3-triol

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.010779272999999659

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.85558612303312

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.340086027198405

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9720207255961544

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
38.6609

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04079

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01791

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptane-1,2,3-Triol

$$$$