Mrv1572004191602092D          

 16 19  0  0  0  0            999 V2000
    4.8510    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -0.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007915

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C2=CC=CC3=C2C2=C(C=CC=C12)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C15H8O/c16-15-11-5-1-3-9-7-8-10-4-2-6-12(15)14(10)13(9)11/h1-8H

> <INCHI_KEY>
IFCBMPOMNSORDG-UHFFFAOYSA-N

> <FORMULA>
C15H8O

> <MOLECULAR_WEIGHT>
204.228

> <EXACT_MASS>
204.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.91223832418357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.4383065506666664

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.805097738866848

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
63.47590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
4H-Cyclopenta(def)phenanthren-4-one

> <CAS>
5737-13-3

> <SYNONYMS>
4H-cyclopenta[def]phenanthren-4-one

$$$$