5289105
  -OEChem-10051719453D

 21 20  0     1  0  0  0  0  0999 V2000
    0.2937    0.8325    1.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    1.2384   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -0.8725    0.3372 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3170    1.0226   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.4754   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    0.5864    0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2007   -0.0005    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -1.8252    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.7167   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.2104   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    1.5397   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887    0.1214    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -0.7273   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.7161    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -2.4988    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -2.3585    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -1.4112   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    0.2166   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -1.1497   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.0824    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499    1.9396    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
DB01930

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OTOIIPJYVQJATP-BYPYZUCNSA-M/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1

> <INCHI_KEY>
OTOIIPJYVQJATP-BYPYZUCNSA-M

> <FORMULA>
C6H11O4

> <MOLECULAR_WEIGHT>
147.1491

> <EXACT_MASS>
147.06573384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990820530624654

> <JCHEM_AVERAGE_POLARIZABILITY>
13.975526924038585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,4-dihydroxy-3,3-dimethylbutanoate

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.48710460333333305

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.75748740826327

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.963302291289117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7868824038873443

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
44.8453

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$