5289076
  -OEChem-10051719543D

 24 25  0     1  0  0  0  0  0999 V2000
    0.5196    1.4152    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -0.9441    2.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -1.6725   -1.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    0.7391    0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.2970   -0.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    0.1591    0.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4420    1.2803   -0.5906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0884   -1.0128    0.6263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9420    1.2537   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -1.1183   -0.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8637    0.2291   -0.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4253   -0.0317    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    1.8644   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -1.9328    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    2.2574   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    1.0146   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -1.8028    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    0.0892   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -0.8567    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172    0.8667    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -1.7447    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -2.5537   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    0.0744    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -1.1220   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  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
M  END
> <DATABASE_ID>
DB02394

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$