Mrv1572004191602022D          

 20 22  0  0  0  0            999 V2000
    6.7971    3.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5539    2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    3.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    3.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    2.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    3.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    2.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    1.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  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
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007451

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C(=CC=CC=C1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O/c20-19-17(15-9-3-1-4-10-15)13-7-8-14-18(19)16-11-5-2-6-12-16/h1-14H

> <INCHI_KEY>
GGMMHIJLGVLBDA-UHFFFAOYSA-N

> <FORMULA>
C19H14O

> <MOLECULAR_WEIGHT>
258.32

> <EXACT_MASS>
258.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.265525519907612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-diphenylcyclohepta-2,4,6-trien-1-one

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.670497176333334

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.879126827564359

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
85.05579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7-diphenylcyclohepta-2,4,6-trien-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
SANTALOL, ALPHA

> <CAS>
115-71-9

> <SYNONYMS>
(7R,10Z)-alpha-Santal-10-en-12-ol

$$$$