Mrv1652306031607382D          

 26 31  0  0  0  0            999 V2000
    4.5908   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    1.3577    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0077    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    1.2018    0.0000 O   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
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  8  2  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 15  9  2  0  0  0  0
 16  8  1  0  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044063

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=C2C=CC=C3C(=O)C4=CC(Br)=C5C=CC=C6C(=O)C(=C1)C(=C23)C4=C56

> <INCHI_IDENTIFIER>
InChI=1S/C22H8Br2O2/c23-15-7-14-19-17-9(15)3-1-5-11(17)21(25)13-8-16(24)10-4-2-6-12(22(14)26)18(10)20(13)19/h1-8H

> <INCHI_KEY>
HTENFZMEHKCNMD-UHFFFAOYSA-N

> <FORMULA>
C22H8Br2O2

> <MOLECULAR_WEIGHT>
464.112

> <EXACT_MASS>
461.889105

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
40.01109596545646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,18-dibromohexacyclo[11.7.1.1^{4,20}.0^{2,11}.0^{3,8}.0^{17,21}]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
6.109144384666666

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.514611586944099

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
108.37519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,18-dibromohexacyclo[11.7.1.1^{4,20}.0^{2,11}.0^{3,8}.0^{17,21}]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
4,10-dibromodibenzo[def,mno]chrysene-6,12-dione

> <CAS>
4378-61-4

$$$$