Mrv0541 05041403442D          

 14 14  0  0  1  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    1.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  6  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  1  0  0  0
  4 13  1  6  0  0  0
  5 14  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02801

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)C[C@@](O)(C=C[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1

> <INCHI_KEY>
VTEDVYGIJPLVFF-XAHCXIQSSA-N

> <FORMULA>
C7H10O5

> <MOLECULAR_WEIGHT>
174.1513

> <EXACT_MASS>
174.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996941251843137

> <JCHEM_AVERAGE_POLARIZABILITY>
15.800078607601993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-1.5976989563333335

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.209677398987791

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4867504905676534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2253384612143887

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
39.1959

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02801

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01385

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Anhydro-quinic acid

$$$$