Mrv1533004191513222D          

 22 26  0  0  0  0            999 V2000
    1.3508   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -5.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -4.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -4.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -3.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900   -3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   -5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -5.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -5.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -5.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -3.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 10 19  2  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016055

> <DATABASE_NAME>
chemdb

> <SMILES>
C1=CC=C2C=C3C(C=CC4=C3C=CC3=CC=CC=C43)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H

> <INCHI_KEY>
YYGRIGYJXSQDQB-UHFFFAOYSA-N

> <FORMULA>
C22H14

> <MOLECULAR_WEIGHT>
278.354

> <EXACT_MASS>
278.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94918355237872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacyclo[12.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
5.931152842666667

> <ALOGPS_LOGS>
-8.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
91.85880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzo[b]chrysene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzo[<i>b</i>]chrysene

> <CAS>
214-17-5

$$$$