Mrv1652304272019062D          

 17 19  0  0  0  0            999 V2000
   -1.6500    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005889

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=C(C)C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H16/c1-3-13-12(2)14-8-4-5-10-16(14)17-11-7-6-9-15(13)17/h4-11H,3H2,1-2H3

> <INCHI_KEY>
KEJXNUMQLIPTIV-UHFFFAOYSA-N

> <FORMULA>
C17H16

> <MOLECULAR_WEIGHT>
220.315

> <EXACT_MASS>
220.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.50789500164213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-ethyl-10-methylphenanthrene

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
5.423610773

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
73.6418

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-ethyl-10-methylphenanthrene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005889

> <GENERIC_NAME>
Phenanthrene, 9-ethyl-10-methyl-

$$$$