Mrv1652304272019052D          

 16 18  0  0  0  0            999 V2000
   -4.1250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.4290    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7144    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
   -2.8875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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
   -2.0625    0.7144    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  2  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005874

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=C2C=CC3=CC=CC=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14/c1-2-12-7-5-9-16-14-8-4-3-6-13(14)10-11-15(12)16/h3-11H,2H2,1H3

> <INCHI_KEY>
KAXRXNJKBMDQHE-UHFFFAOYSA-N

> <FORMULA>
C16H14

> <MOLECULAR_WEIGHT>
206.288

> <EXACT_MASS>
206.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.534257024648156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethylphenanthrene

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
4.910189383666667

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
68.60060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethylphenanthrene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005874

> <GENERIC_NAME>
1-ethylphenanthrene

$$$$