448154
  -OEChem-10051720203D

 22 21  0     1  0  0  0  0  0999 V2000
   -0.7170    1.6449   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -1.8641    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    1.3400    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -0.5718   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    0.2516   -0.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1971   -0.2841   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -0.4960    0.4434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3447    0.1435   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.2168    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    0.0528    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -1.3203   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.3087   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -0.4473    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -0.8944   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    0.6023   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    0.6885   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.4936    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -0.9123    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    0.7928    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    2.1008   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -2.3339    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    1.6907    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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
  3 22  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
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  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  END
> <DATABASE_ID>
DB03675

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
PDGXJDXVGMHUIR-UJURSFKZSA-N

> <FORMULA>
C6H12O4

> <MOLECULAR_WEIGHT>
148.1571

> <EXACT_MASS>
148.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991492737063742

> <JCHEM_AVERAGE_POLARIZABILITY>
14.433750785635485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.2990653966666666

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.109092933547869

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.930562552523404

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3203142915947663

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
33.9645

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$