Mrv1652304272019302D          

 22 27  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
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    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
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    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
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006111

> <DATABASE_NAME>
CDB

> <SMILES>
C1=CC2=C3C1=CC=C1C4=CC=CC5=CC=CC(C(C=C2)=C31)=C45

> <INCHI_IDENTIFIER>
InChI=1S/C22H12/c1-3-13-4-2-6-17-19-12-10-15-8-7-14-9-11-18(22(19)20(14)15)16(5-1)21(13)17/h1-12H

> <INCHI_KEY>
IVZZWHVVAJTPOG-UHFFFAOYSA-N

> <FORMULA>
C22H12

> <MOLECULAR_WEIGHT>
276.338

> <EXACT_MASS>
276.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
31.74065301537157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacyclo[12.5.2.1^{2,6}.0^{11,20}.0^{17,21}.0^{10,22}]docosa-1(20),2(22),3,5,7,9,11,13,15,17(21),18-undecaene

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
5.639999456666667

> <ALOGPS_LOGS>
-8.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
92.56959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacyclo[12.5.2.1^{2,6}.0^{11,20}.0^{17,21}.0^{10,22}]docosa-1(20),2(22),3,5,7,9,11,13,15,17(21),18-undecaene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006111

> <GENERIC_NAME>
aceperylene

$$$$