125414
  -OEChem-10051720373D

 28 28  0     1  0  0  0  0  0999 V2000
   -0.2651    1.1410    0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -2.2583   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -1.5500    0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.4861    1.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    2.1622   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -0.8492    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523    0.1392    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437   -0.0512   -0.4542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4951   -1.1410   -0.1606 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9047   -0.6070   -0.4217 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1313    0.7124    0.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0185    1.7126    0.0097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9510   -0.5029   -0.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9677    0.6061   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    0.1855   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361   -1.4911    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566   -0.4687   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    1.1266    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    2.5826    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -1.3952   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    1.4888    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    0.8945   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -2.7255   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -1.8045    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -0.0411    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    3.0490   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -1.1171    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    0.8632   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  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 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04526

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1

> <INCHI_KEY>
BGWQRWREUZVRGI-QQABCQGCSA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.1819

> <EXACT_MASS>
210.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.479738744909478e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
18.932057280900608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-3.56287416

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.601623047954275

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.293627891368423

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974505986946932

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
41.88589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$