Mrv0541 02231216552D          

  9  9  0  0  1  0            999 V2000
    2.6329    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03411

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03411

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01875

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hydroxymethyl-Pyrrolidine-3,4-Diol

$$$$