Mrv1652304272019082D          

 21 24  0  0  0  0            999 V2000
   -5.7750    1.4290    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
   -5.3625    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
    0.4125    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
   -4.1250    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
   -3.3000    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
   -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    0.0000    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
   -2.8875    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  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 18  2  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005910

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=C(C)C2=CC=C3C4=CC=CC=C4C=CC3=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18/c1-3-15-8-10-19-17(14(15)2)12-13-20-18-7-5-4-6-16(18)9-11-21(19)20/h4-13H,3H2,1-2H3

> <INCHI_KEY>
GYDNZXVOALVYRW-UHFFFAOYSA-N

> <FORMULA>
C21H18

> <MOLECULAR_WEIGHT>
270.375

> <EXACT_MASS>
270.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.00941303540293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-1-methylchrysene

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
6.413087529666667

> <ALOGPS_LOGS>
-8.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
90.09199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.47e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1-methylchrysene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005910

> <GENERIC_NAME>
Ethylmethylchrysene

$$$$