Mrv1652306031608552D          

 59 65  0  0  0  0            999 V2000
   11.4315    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
   11.4315    3.3000    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
   10.7171    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
   10.7171    3.7125    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
    7.8592    7.0125    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
    5.7158    2.4750    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
    4.2868   -4.1250    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
    9.2881    2.0625    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
    9.2881    7.0125    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
   10.0026    2.4750    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
    8.5737    7.4250    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
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    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
    8.5737    2.4750    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    0.8250    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
    8.5737    5.7750    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
    9.2881    6.1875    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
    9.2881    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
    8.5737    3.3000    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
    7.8592    2.0625    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
    8.5737    8.2500    0.0000 Cl  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
    5.7158   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    8.5737    4.9500    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
    9.2881    4.5375    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
   10.0026    5.7750    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
    7.8592    3.7125    0.0000 O   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
    7.8592    1.2375    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
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  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
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 20  5  2  0  0  0  0
 20 15  1  0  0  0  0
 21  6  2  0  0  0  0
 21 16  1  0  0  0  0
 22  9  1  0  0  0  0
 22 17  2  0  0  0  0
 23 10  1  0  0  0  0
 23 18  2  0  0  0  0
 24 11  1  0  0  0  0
 24 19  2  0  0  0  0
 25  7  2  0  0  0  0
 25 20  1  0  0  0  0
 26  8  2  0  0  0  0
 26 21  1  0  0  0  0
 27 15  2  0  0  0  0
 28 16  2  0  0  0  0
 29 19  1  0  0  0  0
 30 14  1  0  0  0  0
 30 29  2  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 17  1  0  0  0  0
 33 31  2  0  0  0  0
 34 18  1  0  0  0  0
 34 32  2  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 37 35  1  0  0  0  0
 38 28  1  0  0  0  0
 38 36  1  0  0  0  0
 39 27  1  0  0  0  0
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 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 29  1  0  0  0  0
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 51 34  1  0  0  0  0
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 57 50  2  0  0  0  0
 58 51  2  0  0  0  0
 59 51  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045188

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=NC1=CC(Cl)=C(C=C1)N=C(O)C1=CC2=CC=CC=C2C(=NNC2=C(C=C(Cl)C=C2)N(=O)=O)C1=O)C1=CC2=CC=CC=C2C(=NNC2=C(C=C(Cl)C=C2)N(=O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H23Cl3N8O8/c41-22-9-12-31(33(17-22)50(56)57)46-48-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)44-24-11-14-30(29(43)19-24)45-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)49-47-32-13-10-23(42)18-34(32)51(58)59/h1-19,46-47H,(H,44,54)(H,45,55)

> <INCHI_KEY>
MEDUCLLDAABWSK-UHFFFAOYSA-N

> <FORMULA>
C40H23Cl3N8O8

> <MOLECULAR_WEIGHT>
850.02

> <EXACT_MASS>
848.0704428

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
84.6596301457739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(4-chloro-2-nitrophenyl)hydrazin-1-ylidene]-N-{2-chloro-4-[({4-[2-(4-chloro-2-nitrophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalen-2-yl}(hydroxy)methylidene)amino]phenyl}-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
12.536887628043601

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.9149423063229714

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2187259199033678

> <JCHEM_PKA_STRONGEST_BASIC>
2.1194575201400756

> <JCHEM_POLAR_SURFACE_AREA>
239.73999999999995

> <JCHEM_REFRACTIVITY>
229.02459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(4-chloro-2-nitrophenyl)hydrazin-1-ylidene]-N-{2-chloro-4-[({4-[2-(4-chloro-2-nitrophenyl)hydrazin-1-ylidene]-3-oxonaphthalen-2-yl}(hydroxy)methylidene)amino]phenyl}-3-oxonaphthalene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N,N'-(2-chloro-1,4-phenylene)bis[4-[(4-chloro-2-nitrophenyl)azo]-3-hydroxynaphthalene-2-carboxamide]

> <CAS>
35869-64-8

$$$$