Mrv1572004201615492D          

 21 25  0  0  0  0            999 V2000
    8.1292   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829   -2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166   -0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885   -3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8004   -2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 14  5  2  0  0  0  0
 14 11  1  0  0  0  0
 15  6  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  2  0  0  0  0
 17 14  1  0  0  0  0
 18  8  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016053

> <DATABASE_NAME>
chemdb

> <SMILES>
C1C2=C(C3=C1C1=CC=CC=C1C=C3)C1=CC=CC=C1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H14/c1-3-7-17-14(5-1)11-12-19-20(17)13-16-10-9-15-6-2-4-8-18(15)21(16)19/h1-12H,13H2

> <INCHI_KEY>
QEHKXCNHQCUFRW-UHFFFAOYSA-N

> <FORMULA>
C21H14

> <MOLECULAR_WEIGHT>
266.343

> <EXACT_MASS>
266.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.552864009004317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
5.717972902333333

> <ALOGPS_LOGS>
-8.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.64336072579145

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
87.77379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

> <JCHEM_VEBER_RULE>
1

> <NAME>
13H-Dibenzo[<i>a</i>,<i>g</i>]fluorene

> <CAS>
207-83-0

$$$$