Mrv1572004201615492D          

 20 24  0  0  0  0            999 V2000
    4.8868    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    2.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.1133    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
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 13  4  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016048

> <DATABASE_NAME>
chemdb

> <SMILES>
C1=CC2=C3C=CC4=CC=CC=C4C3=CC3=CC=CC1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C20H12/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-12H

> <INCHI_KEY>
OSKRAISUPBTHCP-UHFFFAOYSA-N

> <FORMULA>
C20H12

> <MOLECULAR_WEIGHT>
252.316

> <EXACT_MASS>
252.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
29.304877094583397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,3,5,7,9,11,13,15,17(20),18-decaene

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.308271305333333

> <ALOGPS_LOGS>
-8.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
84.80539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,3,5,7,9,11,13,15,17(20),18-decaene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benz[<i>j</i>]aceanthrylene

> <CAS>
202-33-5

$$$$