Mrv0541 02241221592D          

 10  9  0  0  0  0            999 V2000
   -5.3036    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    2.1214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4457    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    2.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  1  0  0  0
  4  9  1  6  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03518

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03518

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02156

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mevalonic acid

> <SYNONYMS>
(R)-3,5-dihydroxy-3-methylvaleric acid; (R)-mevalonate; (R)-mevalonic acid; 3,5-Dihydroxy-3-methylvaleric acid

$$$$