Mrv1572004201615552D          

 15 17  0  0  0  0            999 V2000
    2.6226    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016191

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2=C(C=CO2)C2=C1C=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O3/c1-7-6-10-9(4-5-14-10)12-8(7)2-3-11(13)15-12/h2-6H,1H3

> <INCHI_KEY>
ZJVOHJVSTORGLI-UHFFFAOYSA-N

> <FORMULA>
C12H8O3

> <MOLECULAR_WEIGHT>
200.193

> <EXACT_MASS>
200.047344118

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.062231863701534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.4559044053333334

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8500436228356465

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
55.43090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylfuro[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-Methylangelicin plus ultraviolet A radiation

> <CAS>
73459-03-7

$$$$