PRE
  Mrv0541 02241214052D          

 17 17  0  0  0  0            999 V2000
   -0.1731   -0.0381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8876    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.6119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1731    2.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -1.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -0.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -1.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -2.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    1.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  1  0  0  0
  1 11  1  6  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 17  1  1  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08427

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C=C[C@@](CC(=O)C(O)=O)(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10-

> <INCHI_KEY>
InChIKey=FPWMCUPFBRFMLH-HDKIZWTHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.67718593670013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
226.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4r)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.06097045266666673

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MASS>
226.1828

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.87542455823727

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.891510507673819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1244212194274494

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
53.55400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4r)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08427

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PREPHENIC ACID

$$$$