Mrv1652306031607382D          

 24 27  0  0  0  0            999 V2000
   -3.4374    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664    2.3479    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374   -0.1271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 14 16  1  4  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  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  2  0  0  0  0
 24 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044062

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=CC2=C(NC(C2=O)=C2NC3=C(C=C(Br)C=C3Br)C2=O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H6Br4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21-22H

> <INCHI_KEY>
PTWYQANXSNMUTI-UHFFFAOYSA-N

> <FORMULA>
C16H6Br4N2O2

> <MOLECULAR_WEIGHT>
577.852

> <EXACT_MASS>
573.716279

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
42.2863241940855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5',7,7'-tetrabromo-1H,1'H,3H,3'H-[2,2'-biindolylidene]-3,3'-dione

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.727371068666667

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.7394241894304345

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.444996756489189

> <JCHEM_PKA_STRONGEST_BASIC>
-7.662106669085455

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
110.53220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5',7,7'-tetrabromo-1H,1'H-[2,2'-biindolylidene]-3,3'-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,7-dibromo-2-(5,7-dibromo-3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indol-3-one

> <CAS>
2475-31-2

$$$$