127716
  -OEChem-10051720153D

 20 20  0     1  0  0  0  0  0999 V2000
   -0.3424    1.8353   -0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7453    0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    0.4644    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -1.6347    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -0.5435   -0.3102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1038    0.6771    0.1374 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5387    0.3328   -0.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5562   -1.1858   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165   -0.6909    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -0.4948   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.8623    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    0.8328   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -1.4446   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -1.6743    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -2.4943   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778   -0.7876    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -1.5703    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    1.9766   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    0.2536    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    0.3446    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03411

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m0/s1

> <INCHI_KEY>
OQEBIHBLFRADNM-YUPRTTJUSA-N

> <FORMULA>
C5H11NO3

> <MOLECULAR_WEIGHT>
133.1457

> <EXACT_MASS>
133.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9956590071637772

> <JCHEM_AVERAGE_POLARIZABILITY>
13.101701608095809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-2.2554082409999996

> <ALOGPS_LOGS>
0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.628828479465383

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.318700802503066

> <JCHEM_PKA_STRONGEST_BASIC>
9.360543824381354

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
30.611899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$