Mrv1652309032208272D          

 24 26  0  0  1  0            999 V2000
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    0.0702   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC[C@@]2(CC(=O)C3=CC(O)=CC=C3O)C(=O)OC[C@@]12C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O8/c17-8-1-2-10(18)9(5-8)11(19)6-15-4-3-12(20)16(15,13(21)22)7-24-14(15)23/h1-2,5,12,17-18,20H,3-4,6-7H2,(H,21,22)/t12-,15+,16-/m0/s1

> <INCHI_KEY>
QNPQAWMNRANZDV-MAZHCROVSA-N

> <FORMULA>
C16H16O8

> <MOLECULAR_WEIGHT>
336.296

> <EXACT_MASS>
336.084517475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.98828312421607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,4S,6aS)-6a-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4-hydroxy-1-oxo-hexahydro-1H-cyclopenta[c]furan-3a-carboxylic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.8546851623333331

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.203671937298397

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3883370833221518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.086141408025311

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
78.33009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4S,6aS)-6a-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4-hydroxy-1-oxo-tetrahydrocyclopenta[c]furan-3a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0170321

> <GENERIC_NAME>
(3ar,4s,6as)-6a-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4-hydroxy-1-oxo-tetrahydrocyclopenta[c]furan-3a-carboxylic acid

$$$$