151152
  -OEChem-05212113493D

 17 16  0     1  0  0  0  0  0999 V2000
   -0.4609    0.6382   -1.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    1.3723    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -0.7238    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -1.5508   -0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.6056    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -0.1921   -0.5861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1824    0.0073    0.5621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2714    0.0922   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -0.2489    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -1.2323   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.6197    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -0.0857   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    1.1415    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.4315   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    1.4678    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -1.6505    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.7094   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14228

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1

> <INCHI_KEY>
JPIJQSOTBSSVTP-GBXIJSLDSA-N

> <FORMULA>
C4H8O5

> <MOLECULAR_WEIGHT>
136.103

> <EXACT_MASS>
136.037173358

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997494419675939

> <JCHEM_AVERAGE_POLARIZABILITY>
11.606817729723055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2,3,4-trihydroxybutanoic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.149074426666667

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.025178139889814

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4007287139451523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981778620620938

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
26.346

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-ephedrine

> <JCHEM_VEBER_RULE>
0

$$$$