446228
  -OEChem-10051720373D

 22 22  0     1  0  0  0  0  0999 V2000
    0.3928   -1.1382    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    2.3476    0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -0.0811   -0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -2.4281    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    0.9946   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -0.9590    0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    1.2831   -0.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7758   -0.0480    0.2072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3566    1.2796    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.0398   -0.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9763   -1.2318   -0.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4454   -0.0584   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    1.4767   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -0.1134    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    1.3058    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    2.1980   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    0.0275   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -1.2822   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    3.1757    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -0.9424   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -3.1461   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    0.9496   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  2  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 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04548

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h2-4,6-8,11H,1H2,(H,9,10)/t2-,3-,4+,6+/m0/s1

> <INCHI_KEY>
OGDYCNQXUUBOMI-RFPGKLGKSA-N

> <FORMULA>
C6H10O6

> <MOLECULAR_WEIGHT>
178.14

> <EXACT_MASS>
178.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998105357572025

> <JCHEM_AVERAGE_POLARIZABILITY>
15.695080293530404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-4,5,6-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-1.9219699989999999

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.337354135635742

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3730442665959717

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2620638278589573

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
34.6937

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$