Mrv1652306031609252D          

 41 45  0  0  0  0            999 V2000
    6.4302   -1.2375    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
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    7.1447   -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
    7.1447    0.8250    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    0.0000    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    2.8579   -4.9500    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   -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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    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
    4.2868   -4.1250    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
    2.1434   -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
    6.4302    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 19  1  1  0  0  0  0
 19 12  1  0  0  0  0
 20  8  2  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  2  0  0  0  0
 22 14  1  0  0  0  0
 22 18  2  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 24 20  1  0  0  0  0
 25 16  2  0  0  0  0
 26 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 28 27  2  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 21  1  0  0  0  0
 32 25  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  4  0  0  0
 34 31  2  0  0  0  0
 35 26  1  4  0  0  0
 35 32  2  0  0  0  0
 36 27  1  0  0  0  0
 37 29  2  0  0  0  0
 37 36  1  0  0  0  0
 38 30  2  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 41  2  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045548

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(N\N=C2/C(=O)C(=CC3=CC=CC=C23)C(O)=NC2=C(C)C=CC(Cl)=C2)C=C(C=C1)C(O)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H25ClN4O4/c1-19-12-14-22(33)18-26(19)35-32(40)25-16-20-8-6-7-11-24(20)29(30(25)38)37-36-27-17-21(13-15-28(27)41-2)31(39)34-23-9-4-3-5-10-23/h3-18,36H,1-2H3,(H,34,39)(H,35,40)/b37-29-

> <INCHI_KEY>
XBIDLTIKWLPFIC-GPFIVKHLSA-N

> <FORMULA>
C32H25ClN4O4

> <MOLECULAR_WEIGHT>
565.03

> <EXACT_MASS>
564.156433

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
60.63526150785184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
8.509049033754959

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.177468641905438

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8511633672588457

> <JCHEM_PKA_STRONGEST_BASIC>
2.321501152702738

> <JCHEM_POLAR_SURFACE_AREA>
115.87000000000002

> <JCHEM_REFRACTIVITY>
165.60720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-N-(5-chloro-2-methylphenyl)-4-{2-[2-methoxy-5-(phenyl-C-hydroxycarbonimidoyl)phenyl]hydrazin-1-ylidene}-3-oxonaphthalene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]naphthalene-2-carboxamide

> <CAS>
68227-78-1

$$$$