Mrv1652306031608402D          

 22 24  0  0  0  0            999 V2000
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21  1  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044897

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C=CC(C(=O)CC(=O)C3=CC=CC=C3)=C2C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14O4/c1-21-18-15-8-7-14(13(15)9-10-22-18)17(20)11-16(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3

> <INCHI_KEY>
WHLNJDONPDFIEB-UHFFFAOYSA-N

> <FORMULA>
C18H14O4

> <MOLECULAR_WEIGHT>
294.306

> <EXACT_MASS>
294.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.143595027765926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1-methoxycyclopenta[c]pyran-5-yl}-3-phenylpropane-1,3-dione

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.2387028496666663

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.541872387110184

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9713185465069754

> <JCHEM_POLAR_SURFACE_AREA>
56.510000000000005

> <JCHEM_REFRACTIVITY>
81.3021

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{1-methoxycyclopenta[c]pyran-5-yl}-3-phenylpropane-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(4-methoxy-5-benzofuranyl)-3-phenyl-1,3-propanedione

$$$$