
  Mrv0541 02231219382D          

 12 12  0  0  1  0            999 V2000
   21.5878  -14.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1588  -15.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0167  -15.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8733  -18.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3023  -18.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5878  -15.8141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8733  -16.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3023  -16.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8733  -17.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5878  -18.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5878  -17.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3023  -17.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  1  0  0  0
  8  3  1  6  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000477

> <DATABASE_NAME>
M2MDB

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

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

> <INCHI_KEY>
JXOHGGNKMLTUBP-HSUXUTPPSA-N

> <FORMULA>
C7H10O5

> <MOLECULAR_WEIGHT>
174.1513

> <EXACT_MASS>
174.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.745882820786068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-1.640074077

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.02368088868393

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.10331906960995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2247789599777335

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
38.9603

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-shikimate

> <JCHEM_VEBER_RULE>
0

$$$$
