Mrv0541 02241218532D          

 22 24  0  0  0  0            999 V2000
    1.4433   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -2.6808    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
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0056495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC=C2C(=O)C(=C(C)OC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3

> <INCHI_KEY>
DPIAJERHFDBLPT-UHFFFAOYSA-N

> <FORMULA>
C18H14O4

> <MOLECULAR_WEIGHT>
294.3014

> <EXACT_MASS>
294.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.366685098649697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl acetate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.1469020390000004

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.352820389165702

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
82.69170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-oxo-3-phenylchromen-7-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0056495

> <GENERIC_NAME>
7-Acetyloxy-2-methylisoflavone

$$$$