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
    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    0.0000    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
    5.7158    0.8250    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
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    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
    3.5724   -6.1875    0.0000 Cl  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
    2.1434   -3.7125    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
    2.1434   -2.8875    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  3  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  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
 11 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  6  2  0  0  0  0
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 16 10  1  0  0  0  0
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 17  8  2  0  0  0  0
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 18 12  2  0  0  0  0
 19  9  2  0  0  0  0
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 21 20  2  0  0  0  0
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 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 16  1  0  0  0  0
 26 19  1  4  0  0  0
 26 24  2  0  0  0  0
 27 20  1  0  0  0  0
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 29 21  1  0  0  0  0
 30 23  2  0  0  0  0
 31 24  1  0  0  0  0
 32 29  2  0  0  0  0
 33 29  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045390

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=CC=C1N=C(O)C1=CC2=CC=CC=C2\C(=N\NC2=C(C=C(Cl)C=C2)N(=O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H17ClN4O4/c1-14-6-2-5-9-19(14)26-24(31)18-12-15-7-3-4-8-17(15)22(23(18)30)28-27-20-11-10-16(25)13-21(20)29(32)33/h2-13,27H,1H3,(H,26,31)/b28-22-

> <INCHI_KEY>
FDLZXQOOTWLAOB-SLMZUGIISA-N

> <FORMULA>
C24H17ClN4O4

> <MOLECULAR_WEIGHT>
460.87

> <EXACT_MASS>
460.0938327

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
46.90339326398553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
7.405196639017552

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.335857498553228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9687476566160123

> <JCHEM_PKA_STRONGEST_BASIC>
2.385554556515525

> <JCHEM_POLAR_SURFACE_AREA>
119.87

> <JCHEM_REFRACTIVITY>
130.18009999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[(4-chloro-2-nitrophenyl)azo]-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide

> <CAS>
6471-50-7

$$$$