Mrv1652306031609242D          

 45 49  0  0  0  0            999 V2000
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    1.4289   -2.4750    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
    0.7145   -1.2375    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
    6.4302    2.0625    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
    1.4289   -1.6500    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    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
    2.8579    0.0000    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
    6.4302   -6.1875    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
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    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
    2.8579   -4.1250    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   -4.9500    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
    3.5724   -3.7125    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
    5.0013    2.0625    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    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
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    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -6.1875    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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 18  7  2  0  0  0  0
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 19 11  1  0  0  0  0
 19 16  2  0  0  0  0
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 20 17  2  0  0  0  0
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 45 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013131

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=C(N\N=C2/C(=O)C(=CC3=CC=CC=C23)C(O)=NC2=CC=CC=C2OC)C=C(C=C1)C(O)=NC1=C(Cl)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H24Cl2N4O6/c1-44-28-10-6-5-9-25(28)36-32(42)23-15-18-7-3-4-8-21(18)29(30(23)40)39-38-26-16-19(11-13-22(26)33(43)45-2)31(41)37-27-17-20(34)12-14-24(27)35/h3-17,38H,1-2H3,(H,36,42)(H,37,41)/b39-29-

> <INCHI_KEY>
OUHCNDIVBVVGQH-RGINJTCGSA-N

> <FORMULA>
C33H24Cl2N4O6

> <MOLECULAR_WEIGHT>
643.48

> <EXACT_MASS>
642.1072899

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
66.28518086018448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-(2-{5-[(2,5-dichlorophenyl)-C-hydroxycarbonimidoyl]-2-(methoxycarbonyl)phenyl}hydrazin-1-ylidene)-N-(2-methoxyphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
9.593401935333333

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.250814254498301

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5538650474791162

> <JCHEM_PKA_STRONGEST_BASIC>
1.6132070687211304

> <JCHEM_POLAR_SURFACE_AREA>
142.17

> <JCHEM_REFRACTIVITY>
177.39610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-(2-{5-[(2,5-dichlorophenyl)-C-hydroxycarbonimidoyl]-2-(methoxycarbonyl)phenyl}hydrazin-1-ylidene)-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzoic acid, 4-[[(2,5-dichlorophenyl)amino]carbonyl]-2-[[2-hydroxy-3-[[(2-methoxyphenyl)amino]carbonyl]-1-naphthalenyl]azo]-, methyl ester

> <CAS>
61847-48-1

> <SYNONYMS>
methyl 4-[[(2,5-dichlorophenyl)amino]carbonyl]-2-[[2-hydroxy-3-[[(2-methoxyphenyl)amino]carbonyl]-1-naphthyl]azo]benzoate

$$$$