Mrv1652309042000352D          

 16 16  0  0  0  0            999 V2000
10000.733910000.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7339 9999.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4449 9998.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1601 9999.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4449 9998.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0188 9998.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.725710001.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.438810000.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.725710001.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8698 9999.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.298310001.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.583810000.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5838 9999.7972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2983 9999.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0128 9999.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.012810000.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  6  0  0  0
 16  7  1  0  0  0  0
 13 10  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB005029

> <DATABASE_NAME>
CDB

> <SMILES>
O[C@H]1C=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>
FPWMCUPFBRFMLH-XGAOUMNUSA-N

> <FORMULA>
C10H10O6

> <MOLECULAR_WEIGHT>
226.1828

> <EXACT_MASS>
226.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.731181576772162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,4s)-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>
-2.1244212194274477

> <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>
prephenic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005029

> <GENERIC_NAME>
Prephenate

$$$$