5460407
  -OEChem-10061700123D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.1273   -1.3404   -0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.7974   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.1101    0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -1.6077    0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    0.3655    1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.0600   -0.6426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5861    0.3855   -0.8211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4947    0.4825    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -0.2529    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    0.5610   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    0.0840   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    1.5635    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -0.0152    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -1.5963   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    2.0160   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    0.5433    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -2.0132    0.8400 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>
DB11192

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JPIJQSOTBSSVTP-STHAYSLISA-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+/m0/s1

> <INCHI_KEY>
JPIJQSOTBSSVTP-STHAYSLISA-N

> <FORMULA>
C4H8O5

> <MOLECULAR_WEIGHT>
136.1033

> <EXACT_MASS>
136.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.609117870375558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.149074426666667

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.025178139889814

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4007287139451505

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981778620620938

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
26.345999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
threonate

> <JCHEM_VEBER_RULE>
0

$$$$