Mrv1572004201615492D          

 19 23  0  0  0  0            999 V2000
    6.2104   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478   -0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016050

> <DATABASE_NAME>
chemdb

> <SMILES>
C1C2=CC=CC3=C2C2=C(C=C3)C3=CC=CC=C3C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H12/c1-2-7-16-13(4-1)10-15-11-14-6-3-5-12-8-9-17(16)19(15)18(12)14/h1-10H,11H2

> <INCHI_KEY>
GTDQLJVKXFXBMM-UHFFFAOYSA-N

> <FORMULA>
C19H12

> <MOLECULAR_WEIGHT>
240.305

> <EXACT_MASS>
240.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.983626747638727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[14.2.1.0³,⁸.0⁹,¹⁸.0¹²,¹⁷]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaene

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
5.0602242969999995

> <ALOGPS_LOGS>
-7.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.13123510036052

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
79.08779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[14.2.1.0³,⁸.0⁹,¹⁸.0¹²,¹⁷]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaene

> <JCHEM_VEBER_RULE>
1

> <NAME>
4H-Cyclopenta[<i>def</i>]chrysene

> <CAS>
202-98-2

$$$$