Mrv1652304272019092D          

 20 24  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    3.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0062

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1

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

> <INCHI_KEY>
HAXBIWFMXWRORI-UHFFFAOYSA-N

> <FORMULA>
C20H12

> <MOLECULAR_WEIGHT>
252.3093

> <EXACT_MASS>
252.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
29.588334881295673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[10.7.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-1(19),2,4,6,8,10,12,14,16(20),17-decaene

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.273404237333333

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
83.1728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[10.7.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-1(19),2,4,6,8,10,12,14,16(20),17-decaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0062

> <NAME>
Benzo[k]fluoranthene

> <CAS>
207-08-9

> <SYNONYMS>
11,12-Benzo(k)fluoranthene; 11,12-Benzofluoranthene; 2,3,1',8'-Binaphthylene; 8,9-Benzfluoranthene; 8,9-Benzofluoranthene; Benzo(k)fluoranthene; Dibenzo[b,JK]fluorene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Cigarette Toxin; Industrial/Workplace Toxin; Natural Compound

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