Mrv1533007211515352D          
 
 14 16  0  0  0  0            999 V2000
   14.6313  -13.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6313  -12.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325  -11.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0750  -12.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0750  -13.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325  -13.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4775  -12.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4775  -13.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7763  -13.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2200  -11.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9213  -12.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9213  -13.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2200  -13.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7763  -14.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 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
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007920

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C2=CC=CC=C2C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H

> <INCHI_KEY>
YLQWCDOCJODRMT-UHFFFAOYSA-N

> <FORMULA>
C13H8O

> <MOLECULAR_WEIGHT>
180.206

> <EXACT_MASS>
180.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.490761944301514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-fluoren-9-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.1065783993333334

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.545454903944419

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
55.711700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorenone

> <JCHEM_VEBER_RULE>
1

> <NAME>
9-Fluorenone

> <CAS>
486-25-9

$$$$