Mrv1572004201615492D          

 19 23  0  0  0  0            999 V2000
    6.0578   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -1.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -0.9366    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  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  2  0  0  0  0
 16 13  1  0  0  0  0
 17 11  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>
CHEM016049

> <DATABASE_NAME>
chemdb

> <SMILES>
C1C2=CC=CC3=C2C2=C1C1=CC=CC=C1C=C2C=C3

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

> <INCHI_KEY>
YZLKDBSYQYEZSG-UHFFFAOYSA-N

> <FORMULA>
C19H12

> <MOLECULAR_WEIGHT>
240.305

> <EXACT_MASS>
240.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.977482274997904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[14.2.1.0²,⁷.0⁹,¹⁸.0¹²,¹⁷]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
5.0602242969999995

> <ALOGPS_LOGS>
-7.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.02862003574073

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
79.08779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[14.2.1.0²,⁷.0⁹,¹⁸.0¹²,¹⁷]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene

> <JCHEM_VEBER_RULE>
1

> <NAME>
11H-Benz[<i>bc</i>]aceanthrylene

> <CAS>
202-94-8

$$$$