Mrv1572004191601202D          

 19 22  0  0  0  0            999 V2000
    4.2081    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 13  1  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004413

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H14/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18/h2-12H,1H3

> <INCHI_KEY>
GOHBXWHNJHENRX-UHFFFAOYSA-N

> <FORMULA>
C19H14

> <MOLECULAR_WEIGHT>
242.321

> <EXACT_MASS>
242.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.628214653226593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methylchrysene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.455097475333334

> <ALOGPS_LOGS>
-7.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
80.44979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylchrysene

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-Methylchrysene

> <CAS>
3697-24-3

$$$$