Mrv1652306031607392D          

 43 48  0  0  0  0            999 V2000
   -3.9284    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8560    3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    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
   -7.2849    3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8560    4.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    4.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    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
   -6.3989    2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9994    3.0531    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    4.7031    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9994    4.7031    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    5.5281    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9509    1.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    3.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 15 14  2  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 22  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  2  0  0  0  0
 25 24  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 12  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39 13  1  0  0  0  0
 39 28  1  0  0  0  0
 39 29  1  0  0  0  0
 40 26  2  0  0  0  0
 41 27  2  0  0  0  0
 42 28  2  0  0  0  0
 43 29  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044069

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=C(Br)C(Br)=C(Br)C2=C1C(=O)N(C2=O)C1=CC=C(CC2=CC=C(C=C2)N2C(=O)C3=C(C2=O)C(Br)=C(Br)C(Br)=C3Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H10Br8N2O4/c30-18-14-15(19(31)23(35)22(18)34)27(41)38(26(14)40)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)39-28(42)16-17(29(39)43)21(33)25(37)24(36)20(16)32/h1-8H,9H2

> <INCHI_KEY>
RHFKNNBDKARGKL-UHFFFAOYSA-N

> <FORMULA>
C29H10Br8N2O4

> <MOLECULAR_WEIGHT>
1089.641

> <EXACT_MASS>
1081.410761

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
76.06906802070449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,7-tetrabromo-2-(4-{[4-(4,5,6,7-tetrabromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]methyl}phenyl)-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
11.418684318999999

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.190497470739854

> <JCHEM_POLAR_SURFACE_AREA>
74.76

> <JCHEM_REFRACTIVITY>
192.6398

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,7-tetrabromo-2-(4-{[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl]methyl}phenyl)isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,5,6,7-tetrabromo-2-(4-{[4-(4,5,6,7-tetrabromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]methyl}phenyl)-2,3-dihydro-1H-isoindole-1,3-dione

> <CAS>
32588-74-2

$$$$