Mrv0541 05061312002D          

 19 21  0  0  0  0            999 V2000
    5.7079   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  1  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033783

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(O)OC(=O)C=C1C1=COC2=C(C1)C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O5/c1-14(17)11(6-13(16)19-14)9-4-8-2-3-10(15)5-12(8)18-7-9/h2-3,5-7,15,17H,4H2,1H3

> <INCHI_KEY>
AICICGKRUHSXCE-UHFFFAOYSA-N

> <FORMULA>
C14H12O5

> <MOLECULAR_WEIGHT>
260.2421

> <EXACT_MASS>
260.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.86177685166605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-4-(7-hydroxy-4H-chromen-3-yl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.562759128333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.451510400292278

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.37488337019121

> <JCHEM_PKA_STRONGEST_BASIC>
-4.352522537227851

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
67.36470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-(7-hydroxy-4H-chromen-3-yl)-5-methylfuran-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pratenol A

> <CAS>
147838-41-3

$$$$