Mrv1572004191602092D          

 18 21  0  0  0  0            999 V2000
    7.4868   -0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007932

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H10O/c18-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)17/h1-10H

> <INCHI_KEY>
RNICURKFVSAHLQ-UHFFFAOYSA-N

> <FORMULA>
C17H10O

> <MOLECULAR_WEIGHT>
230.266

> <EXACT_MASS>
230.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.554574963489518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-one

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.096055156

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.590602958770738

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
72.1619

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzo(a)fluoren-11-one

> <CAS>
479-79-8

$$$$