92092
  -OEChem-10051720453D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.3204    1.9899   -1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.5448   -0.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.9353    1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -1.8881    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    0.3571   -0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112   -2.3054   -0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    1.1720    0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5434    0.0201   -0.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6659    0.7559    0.8394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0061   -0.8273    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.1268    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -1.6276    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    1.8313    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -0.5996   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    0.2375    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752   -1.2711    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -0.2321    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    2.2479   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -1.8936    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -1.9571   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    1.1245   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    2.4550    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -2.4018    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -2.1228   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  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  2  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 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
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04936

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1

> <INCHI_KEY>
BJHIKXHVCXFQLS-PQLUHFTBSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.705451241621019e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
16.444620749937066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-3.2670318919999994

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.25538640595135

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16178609947116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745010563329766

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.5618

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$