Mrv0541 09211104232D          

 32 36  0  0  0  0            999 V2000
    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    3.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    3.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.8288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    1.8288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    0.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -1.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -2.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.9786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -2.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -3.4554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -2.6320    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  1  0  0  0  0
  8  9  2  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
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 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
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D0010

> <SMILES>
C1=CC=C2C(=C1)C1=CC3=CC=CC=C3C3=CC=CC2=C13

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

> <INCHI_KEY>
InChIKey=FTOVXSOBNPWTSH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.453549116854276

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
252.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H12

> <JCHEM_IUPAC>
pentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene

> <JCHEM_LOGP>
5.273404237333333

> <JCHEM_MASS>
252.3093

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.17280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_TRADITIONAL_IUPAC>
benzo[b]fluoranthene

$$$$