Mrv1652306031609222D          

 56 62  0  0  0  0            999 V2000
   10.7171    3.7125    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
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    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
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    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
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    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
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
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  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
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 19  5  2  0  0  0  0
 19 13  1  0  0  0  0
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 22 16  2  0  0  0  0
 23  7  2  0  0  0  0
 23 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM045502

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC(N\N=C2/C(=O)C(=CC3=CC=CC=C23)C(=O)NC2=CC(Cl)=C(NC(=O)C3=CC4=CC=CC=C4\C(=N/NC4=C(Cl)C=CC(Cl)=C4)C3=O)C=C2Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H22Cl6N6O4/c41-21-9-11-27(43)33(15-21)49-51-35-23-7-3-1-5-19(23)13-25(37(35)53)39(55)47-31-17-30(46)32(18-29(31)45)48-40(56)26-14-20-6-2-4-8-24(20)36(38(26)54)52-50-34-16-22(42)10-12-28(34)44/h1-18,49-50H,(H,47,55)(H,48,56)/b51-35-,52-36+

> <INCHI_KEY>
MNLBCOXUPUYNFP-AQWQROAZSA-N

> <FORMULA>
C40H22Cl6N6O4

> <MOLECULAR_WEIGHT>
863.35

> <EXACT_MASS>
859.9833694

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
85.53241228201554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-N-{2,5-dichloro-4-[(4Z)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-amido]phenyl}-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxamide

> <ALOGPS_LOGP>
7.91

> <JCHEM_LOGP>
12.336439718

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.120454999015386

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.52275897854988

> <JCHEM_PKA_STRONGEST_BASIC>
0.9925479078088402

> <JCHEM_POLAR_SURFACE_AREA>
141.11999999999998

> <JCHEM_REFRACTIVITY>
227.27939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-N-{2,5-dichloro-4-[(4Z)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxonaphthalene-2-amido]phenyl}-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxonaphthalene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N,N'-(2,5-dichloro-1,4-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxynaphthalene-2-carboxamide]

> <CAS>
40618-31-3

$$$$