Mrv1652309272007252D          

 15 17  0  0  0  0            999 V2000
   -0.8482    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    0.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    1.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  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
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  1  4  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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  9  1  0  0  0  0
  1  9  1  0  0  0  0
  1 15  2  0  0  0  0
  2  5  1  0  0  0  0
 14  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016486

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C2=CC=CC=C2OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H

> <INCHI_KEY>
JNELGWHKGNBSMD-UHFFFAOYSA-N

> <FORMULA>
C13H8O2

> <MOLECULAR_WEIGHT>
196.205

> <EXACT_MASS>
196.052429498

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.315384950254984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-xanthen-9-one

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.959640220333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.754689316591573

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.81630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Xanthone

> <CAS>
90-47-1

> <SYNONYMS>
9H-xanthen-9-one

$$$$