Mrv1652306031607052D          

 25 28  0  0  0  0            999 V2000
    4.1636   -3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011   -4.0709    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4011   -1.2131    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -1.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  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
 15 22  1  4  0  0  0
 23 14  2  0  0  0  0
 24 16  2  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043606

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=CC2=C(NC(C2=O)=C2NC3=C(C=C(Br)C=C3Br)C(=O)O2)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H6Br4N2O3/c17-5-1-7-11(9(19)3-5)21-13(14(7)23)15-22-12-8(16(24)25-15)2-6(18)4-10(12)20/h1-4,21-22H

> <INCHI_KEY>
HMHHUUKFWXRLDZ-UHFFFAOYSA-N

> <FORMULA>
C16H6Br4N2O3

> <MOLECULAR_WEIGHT>
593.851

> <EXACT_MASS>
589.711194

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
42.74773435065544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-dibromo-2-(5,7-dibromo-3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2,4-dihydro-1H-3,1-benzoxazin-4-one

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
6.518321155666667

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.986673416040414

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.443868370141857

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0665265126331365

> <JCHEM_POLAR_SURFACE_AREA>
67.42999999999999

> <JCHEM_REFRACTIVITY>
120.51030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dibromo-2-(5,7-dibromo-3-oxo-1H-indol-2-ylidene)-1H-3,1-benzoxazin-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Degradation-Product

$$$$