Mrv1652306031609212D          

 33 36  0  0  0  0            999 V2000
    4.2868    3.3000    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
    4.2868   -4.9500    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
    4.2868   -4.1250    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
    2.8579    0.0000    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   -0.4125    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
    2.1434   -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
    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
    3.5724   -6.1875    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   -6.6000    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
    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
    4.2868   -1.6500    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
    5.0013   -0.4125    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
  3  2  2  0  0  0  0
  5  4  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
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18  7  2  0  0  0  0
 18 16  1  0  0  0  0
 19 14  2  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 20  1  4  0  0  0
 27 25  2  0  0  0  0
 28 17  1  0  0  0  0
 29 22  2  0  0  0  0
 29 28  1  0  0  0  0
 30 23  2  0  0  0  0
 31 24  2  0  0  0  0
 32 25  1  0  0  0  0
 33  1  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012059

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=CC=C1N=C(O)C1=CC2=CC=CC=C2\C(=N\NC2=CC=C(C=C2)C(N)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O4/c1-33-21-9-5-4-8-20(21)27-25(32)19-14-16-6-2-3-7-18(16)22(23(19)30)29-28-17-12-10-15(11-13-17)24(26)31/h2-14,28H,1H3,(H2,26,31)(H,27,32)/b29-22-

> <INCHI_KEY>
TXUYHEFIZXRHFX-IADYIPOJSA-N

> <FORMULA>
C25H20N4O4

> <MOLECULAR_WEIGHT>
440.459

> <EXACT_MASS>
440.14845514

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.87322287234927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
4.763134437

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.537752283044915

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9270255829734513

> <JCHEM_PKA_STRONGEST_BASIC>
1.9547380906161402

> <JCHEM_POLAR_SURFACE_AREA>
126.37

> <JCHEM_REFRACTIVITY>
128.55099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-[2-(4-carbamoylphenyl)hydrazin-1-ylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Naphthalenecarboxamide, 4-[[4-(aminocarbonyl)phenyl]azo]-3-hydroxy-N-(2-methoxyphenyl)-

> <CAS>
36968-27-1

> <SYNONYMS>
4-[[4-(aminocarbonyl)phenyl]azo]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide

$$$$