Mrv0541 09211104262D          

 36 40  0  0  0  0            999 V2000
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -3.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -4.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -3.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -0.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -3.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -3.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6335    0.0000 H   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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
  9 22  2  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D0015

> <SMILES>
C1=CC=C2C(C=CC3=CC4=C(C=CC5=CC=CC=C45)C=C23)=C1

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

> <INCHI_KEY>
InChIKey=LHRCREOYAASXPZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.86366316929258

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
278.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H14

> <JCHEM_IUPAC>
pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{15,20}]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

> <JCHEM_LOGP>
5.931152842666667

> <JCHEM_MASS>
278.3466

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
91.85880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_TRADITIONAL_IUPAC>
DBA

$$$$