Mrv1652304272019092D          

 22 26  0  0  0  0            999 V2000
   -2.9949   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   -1.8506    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
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    0.6923    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
   -4.3769   -0.1282    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    1.0278    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    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
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 17 22  1  0  0  0  0
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 18 21  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005920

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=CC2=C3C(=CC=C2)C2=C(C3=C1C)C1=CC=CC=C1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H16/c1-13-12-16-7-5-9-18-19-11-10-15-6-3-4-8-17(15)22(19)20(14(13)2)21(16)18/h3-12H,1-2H3

> <INCHI_KEY>
WVHMWRCJHGLULA-UHFFFAOYSA-N

> <FORMULA>
C22H16

> <MOLECULAR_WEIGHT>
280.37

> <EXACT_MASS>
280.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.45816643773093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18,19-dimethylpentacyclo[10.7.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
6.300247015999999

> <ALOGPS_LOGS>
-8.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
93.25519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18,19-dimethylpentacyclo[10.7.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005920

> <GENERIC_NAME>
1,2-Dimethylbenzo[j]fluoranthene

$$$$