448431
  -OEChem-10051719513D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.4299   -1.3093   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    1.9022   -0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717   -0.7729    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    1.1280    0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -0.7890   -0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    0.8876    0.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0777    1.0908   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -0.4958   -0.2604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8941   -0.0798    0.4461 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9211   -1.5784    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    0.0167    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    1.0091    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    1.1899   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147    2.0418    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -0.5263   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -0.1448    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -2.5499   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -1.6850    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    1.7908   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -0.0581   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    1.2108    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  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 11  2  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
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02227

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c7-3-1-5(6(9)10)11-2-4(3)8/h3-5,7-8H,1-2H2,(H,9,10)/t3-,4-,5-/m0/s1

> <INCHI_KEY>
YRPRHLNMFWDGSL-YUPRTTJUSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996610899423549

> <JCHEM_AVERAGE_POLARIZABILITY>
14.774524060609782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S)-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-1.5577460573333335

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.33953406502028

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.530830896203245

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2232597848568987

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
33.6638

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$