Mrv1533004201506152D          

 19 20  0  0  0  0            999 V2000
   -2.7835    0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414    0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380   -0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1683   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6986   -0.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042397

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=CC=C1COC(=O)C1(O)C=CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O5/c15-11-6-2-1-5-10(11)9-19-13(17)14(18)8-4-3-7-12(14)16/h1-2,4-6,8,15,18H,3,7,9H2

> <INCHI_KEY>
WYYMYYOXCOEMCU-UHFFFAOYSA-N

> <FORMULA>
C14H14O5

> <MOLECULAR_WEIGHT>
262.261

> <EXACT_MASS>
262.084123551

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.012977341832368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxyphenyl)methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.836235674

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.349259382069649

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.086012623467177

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844379947442376

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
68.26429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxyphenyl)methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
salicyl-6-hydroxy-2-cyclohexene-on-oyl

$$$$