Mrv0541 05041409022D          

 16 17  0  0  1  0            999 V2000
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4763    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9053    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1908    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4763    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7612    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  6  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  1  0  0  0
  5 10  1  6  0  0  0
  6 11  1  1  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  1  0  0  0
  6 16  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02394

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]1(CO)O2

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2/t3-,4+,5+,6-,7+/m0/s1

> <INCHI_KEY>
BDIDRHMZXLEMIZ-CXNFULCWSA-N

> <FORMULA>
C7H12O5

> <MOLECULAR_WEIGHT>
176.1672

> <EXACT_MASS>
176.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6486948624702197e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
16.35785251790592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,6R)-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-2.696344697

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.763373199602894

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.626411824291667

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148862058576976

> <JCHEM_POLAR_SURFACE_AREA>
93.45

> <JCHEM_REFRACTIVITY>
37.3497

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02394

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02443

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxiranpseudoglucose

$$$$