Seselin
  Mrv2104 06072104202D          

 17 19  0  0  0  0            999 V2000
   14.8500   -9.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6962   -9.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1400   -9.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2937   -9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -10.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5512  -10.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -10.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   -8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2937   -8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5512  -10.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2937  -11.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925   -8.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6962  -11.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -10.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4387  -10.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2312   -8.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000248

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)OC2=C(C=C1)C1=C(C=CC(=O)O1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3

> <INCHI_KEY>
QUVCQYQEIOLHFZ-UHFFFAOYSA-N

> <FORMULA>
C14H12O3

> <MOLECULAR_WEIGHT>
228.247

> <EXACT_MASS>
228.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2279936453468251e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
23.955101574716128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.6839830173333334

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.90678503664917

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
65.94200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,8-dimethylpyrano[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$