
  Mrv0541 02241203542D          

 16 16  0  0  0  0            999 V2000
   10.6660  -15.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9034  -16.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2535  -16.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4910  -17.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6660  -17.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4910  -15.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806  -18.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0950  -17.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515  -17.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6660  -17.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9034  -14.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806  -19.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8090  -18.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0950  -17.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2370  -17.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515  -18.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000839

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1C=CC(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)

> <INCHI_KEY>
FPWMCUPFBRFMLH-UHFFFAOYSA-N

> <FORMULA>
C10H10O6

> <MOLECULAR_WEIGHT>
226.1828

> <EXACT_MASS>
226.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.729020466967665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_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>
111.9

> <JCHEM_REFRACTIVITY>
53.55400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prephenic acid

> <JCHEM_VEBER_RULE>
0

$$$$
