Mrv1652306031609252D          

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    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -5.3625    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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
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    6.4302   -6.1875    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    7.8592   -5.3625    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
    3.5724   -0.4125    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
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  0  0  0  0
  9  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM045550

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=NC1=CC=CC2=C1C=CC=C2N=C(O)C1=CC2=CC=CC=C2\C(=N\NC2=CC=CC(Cl)=C2Cl)C1=O)C1=CC2=CC=CC=C2\C(=N/NC2=CC=CC(Cl)=C2Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H26Cl4N6O4/c45-31-15-7-19-35(37(31)47)51-53-39-25-11-3-1-9-23(25)21-29(41(39)55)43(57)49-33-17-5-14-28-27(33)13-6-18-34(28)50-44(58)30-22-24-10-2-4-12-26(24)40(42(30)56)54-52-36-20-8-16-32(46)38(36)48/h1-22,51-52H,(H,49,57)(H,50,58)/b53-39-,54-40+

> <INCHI_KEY>
BUYSBTOYLGJGAQ-OOJZLWMKSA-N

> <FORMULA>
C44H26Cl4N6O4

> <MOLECULAR_WEIGHT>
844.53

> <EXACT_MASS>
842.0769641

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
87.36264615838832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-4-[2-(2,3-dichlorophenyl)hydrazin-1-ylidene]-N-[5-({[(4Z)-4-[2-(2,3-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalen-2-yl](hydroxy)methylidene}amino)naphthalen-1-yl]-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
13.138934332781057

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.105943712739566

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4673560880495753

> <JCHEM_PKA_STRONGEST_BASIC>
2.3562714389497637

> <JCHEM_POLAR_SURFACE_AREA>
148.1

> <JCHEM_REFRACTIVITY>
235.6302

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-4-[2-(2,3-dichlorophenyl)hydrazin-1-ylidene]-N-[5-({[(4Z)-4-[2-(2,3-dichlorophenyl)hydrazin-1-ylidene]-3-oxonaphthalen-2-yl](hydroxy)methylidene}amino)naphthalen-1-yl]-3-oxonaphthalene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
68516-75-6

$$$$