Mrv1572004201615512D          

 19 22  0  0  0  0            999 V2000
    0.5401    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  9  1  0  0  0  0
 15  7  2  0  0  0  0
 15 10  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016113

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2C(C=CC3=C2C=CC2=CC=CC=C32)=CC=C1

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

> <INCHI_KEY>
BLVHWJCLSMYFMT-UHFFFAOYSA-N

> <FORMULA>
C19H14

> <MOLECULAR_WEIGHT>
242.321

> <EXACT_MASS>
242.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.61447764146139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-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>
2.73e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylchrysene

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Methylchrysene

> <CAS>
3351-30-2

$$$$