101798
  -OEChem-10051719463D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.9139    0.4319    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -2.3766   -1.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.7013   -0.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.7444    1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    2.0291   -0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -1.1380    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -1.3043   -0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5808   -0.2227   -0.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8409   -0.7256   -0.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4112    1.0289    0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0433    1.4966    0.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8489   -1.7382    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    2.4759   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -1.7070    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    0.0262   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.4488   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    1.8245   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    2.2878    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -2.0188    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -2.6381   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -3.1391   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -1.0729    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    0.5767    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -1.7961    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    3.2151   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    1.6421   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    2.9544   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01979

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HOVAGTYPODGVJG-VEIUFWFVSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1

> <INCHI_KEY>
HOVAGTYPODGVJG-VEIUFWFVSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.1825

> <EXACT_MASS>
194.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.071103771145082e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
18.184114294106873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.2894127143333334

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200415670112982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21139322915757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083281156967

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
40.67459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$