Mrv1652304272019082D          

 20 23  0  0  0  0            999 V2000
   -5.3625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -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
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.4290    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
   -4.5375    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    1.4290    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
   -2.0625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    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
   -0.8250    0.0000    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
   -2.8875    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
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 14  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  1  0  0  0  0
  5  9  2  0  0  0  0
  6 15  2  0  0  0  0
  7 14  2  0  0  0  0
  8 16  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005907

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=CC=CC2=C3C=CC4=CC=CC=C4C3=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H16/c1-2-14-7-5-9-18-17(14)12-13-19-16-8-4-3-6-15(16)10-11-20(18)19/h3-13H,2H2,1H3

> <INCHI_KEY>
TWOSGOLFNJPHJX-UHFFFAOYSA-N

> <FORMULA>
C20H16

> <MOLECULAR_WEIGHT>
256.348

> <EXACT_MASS>
256.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.704276787327203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethylchrysene

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
5.899666140333332

> <ALOGPS_LOGS>
-8.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
85.0508

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethylchrysene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005907

> <GENERIC_NAME>
1-Ethylchrysene

$$$$