Mrv0541 02241203472D          

 10  9  0  0  1  0            999 V2000
   15.4139  -13.3984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1270  -13.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6973  -13.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8176  -12.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9991  -12.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8435  -13.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1232  -14.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9882  -13.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5490  -13.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8398  -12.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03675

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03675

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01232

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Dihydroxy-Valerianic Acid

$$$$