Mrv0541 02241223412D          

 19 21  0  0  0  0            999 V2000
   -0.3080    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025761

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(OC(=O)C=C2)C2=C1OC(C)(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3

> <INCHI_KEY>
UOFNVZWWIXXTMZ-UHFFFAOYSA-N

> <FORMULA>
C15H14O4

> <MOLECULAR_WEIGHT>
258.2693

> <EXACT_MASS>
258.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.77387418986779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5263117516666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.629943270916033

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
72.4052

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Braylin

$$$$