Structure #1
  Mrv0541 02241212092D          

 23 25  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -7.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -7.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -8.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -8.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -9.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -9.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -8.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -8.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 11  1  6  0  0  0
  1 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022993

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O7/c17-10-4-1-9(2-5-10)3-6-13(19)23-14-11(18)7-16(21)8-12(14)22-15(16)20/h1-6,11-12,14,17-18,21H,7-8H2/b6-3+/t11-,12-,14-,16+/m1/s1

> <INCHI_KEY>
PZLNXMHSYFPCAE-OTCYKTEZSA-N

> <FORMULA>
C16H16O7

> <MOLECULAR_WEIGHT>
320.294

> <EXACT_MASS>
320.089602866

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.962364448446635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.6995066883333331

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.179822561200126

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397865033418228

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246877410527289

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
77.76160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-p-Coumaroyl-1,5-quinolactone

$$$$