439230
  -OEChem-10051720173D

 22 21  0     1  0  0  0  0  0999 V2000
    0.4714    1.7900    0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -1.6147    0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -1.9106   -0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.3943    0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    1.0427   -0.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1477    0.0523    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    0.3680   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    2.0581   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.7332   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304   -0.6582   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -0.6430    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    0.6037    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    1.1075   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.1131   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    1.5916   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    2.8445   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073    2.5640   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -1.3399   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -0.0829   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    2.4217    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -1.0699    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -2.5662   -0.1214 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  9  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
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03518

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1

> <INCHI_KEY>
KJTLQQUUPVSXIM-ZCFIWIBFSA-N

> <FORMULA>
C6H12O4

> <MOLECULAR_WEIGHT>
148.1571

> <EXACT_MASS>
148.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.997581048405674

> <JCHEM_AVERAGE_POLARIZABILITY>
14.570780322838882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3,5-dihydroxy-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.0933795586666666

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.950224499840976

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3846810662930205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.413404454395632

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
34.5114

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$