Mrv1572004201615522D          

 21 25  0  0  0  0            999 V2000
    8.3596   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -1.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315   -2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1331   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  2  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  2  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016131

> <DATABASE_NAME>
chemdb

> <SMILES>
C1CC2=C(C1)C1=C(C=C2)C=C2C(C=CC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16/c1-2-6-18-14(4-1)8-10-16-13-21-17(12-20(16)18)11-9-15-5-3-7-19(15)21/h1-2,4,6,8-13H,3,5,7H2

> <INCHI_KEY>
UWKBDVGBSYVECO-UHFFFAOYSA-N

> <FORMULA>
C21H16

> <MOLECULAR_WEIGHT>
268.359

> <EXACT_MASS>
268.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.3087358569956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1,3(11),4(8),9,12,14,16,18,20-nonaene

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
5.949361627

> <ALOGPS_LOGS>
-8.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
88.28979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1,3(11),4(8),9,12,14,16,18,20-nonaene

> <JCHEM_VEBER_RULE>
1

> <NAME>
5,6-Cyclopenteno-1,2-benzanthracene

> <CAS>
7099-43-6

$$$$