Mrv1652306031607412D          

 40 45  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    4.8959    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    2.0381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    5.2840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.2840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    4.8959    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2261    3.4670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    6.7130    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    6.7130    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831    1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    3.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    3.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 21 20  1  0  0  0  0
 22  6  2  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24  9  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35  7  2  0  0  0  0
 35 22  1  0  0  0  0
 36  8  1  0  0  0  0
 36 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 23  2  0  0  0  0
 38 24  2  0  0  0  0
 39 25  2  0  0  0  0
 40 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011657

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=C(Cl)C(Cl)=C(Cl)C2=C1C(=O)C(C2=O)C1=NC2=C(C=CC=C2N2C(=O)C3=C(C2=O)C(Cl)=C(Cl)C(Cl)=C3Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H

> <INCHI_KEY>
ZEHOVWPIGREOPO-UHFFFAOYSA-N

> <FORMULA>
C26H6Cl8N2O4

> <MOLECULAR_WEIGHT>
693.94

> <EXACT_MASS>
689.7835783

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
61.22570500141866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinolin-8-yl]-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
3.8618199761553025

> <ALOGPS_LOGS>
-8.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.867892848495852

> <JCHEM_PKA_STRONGEST_BASIC>
8.26386500751671

> <JCHEM_POLAR_SURFACE_AREA>
84.41

> <JCHEM_REFRACTIVITY>
155.15229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxo-2H-inden-2-yl)quinolin-8-yl]isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolinyl]-

> <CAS>
30125-47-4

> <SYNONYMS>
3,4,5,6-tetrachloro-N-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolyl]phthalimide

$$$$