Mrv1652306031609122D          

 33 36  0  0  0  0            999 V2000
    5.7158   -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
    6.4302    2.0625    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
    5.7158    2.4750    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
    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
    5.0013    2.0625    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
    4.2868   -4.1250    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
    2.8579    0.0000    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
    2.8579   -4.1250    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
    3.5724   -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
    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
    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
    4.2868   -0.0000    0.0000 C   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
    3.5724   -2.8875    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
    3.5724   -6.1875    0.0000 N   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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  3  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
 12 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  7  2  0  0  0  0
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 17  8  2  0  0  0  0
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 23 19  1  0  0  0  0
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 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  4  0  0  0
 26 25  2  0  0  0  0
 27 22  1  0  0  0  0
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 28 27  1  0  0  0  0
 29 18  1  0  0  0  0
 30 24  2  0  0  0  0
 31 25  1  0  0  0  0
 32 29  2  0  0  0  0
 33 29  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045387

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=CC=C1N\N=C1/C(=O)C(=CC2=CC=CC=C12)C(O)=NC1=CC=CC=C1C)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O4/c1-15-7-3-6-10-21(15)26-25(31)20-14-17-8-4-5-9-19(17)23(24(20)30)28-27-22-12-11-18(29(32)33)13-16(22)2/h3-14,27H,1-2H3,(H,26,31)/b28-23-

> <INCHI_KEY>
DNOBQSKPOIGIIX-NFFVHWSESA-N

> <FORMULA>
C25H20N4O4

> <MOLECULAR_WEIGHT>
440.459

> <EXACT_MASS>
440.14845514

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.77760249826294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-[2-(2-methyl-4-nitrophenyl)hydrazin-1-ylidene]-N-(2-methylphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
6.752686018499863

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.142111567593927

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.181960472208791

> <JCHEM_PKA_STRONGEST_BASIC>
2.537023961136437

> <JCHEM_POLAR_SURFACE_AREA>
119.87

> <JCHEM_REFRACTIVITY>
130.41649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-[2-(2-methyl-4-nitrophenyl)hydrazin-1-ylidene]-N-(2-methylphenyl)-3-oxonaphthalene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-hydroxy-4-[(2-methyl-4-nitrophenyl)azo]-N-(o-tolyl)naphthalene-2-carboxamide

> <CAS>
6410-32-8

$$$$