Mrv1652306031608382D          

 46 48  0  0  0  0            999 V2000
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    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
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    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
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    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
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 19  9  1  0  0  0  0
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 23 21  2  0  0  0  0
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 27 25  1  0  0  0  0
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 37 15  2  0  0  0  0
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 44 36  2  0  0  0  0
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 45 23  1  0  0  0  0
 46  4  1  0  0  0  0
 46 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044865

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C=CC(=C1)N(=O)=O)N=NC(C(C)=O)C(=O)NC1=CC=C(NC(=O)C(N=NC2=C(OC)C=C(C=C2)N(=O)=O)C(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N8O10/c1-15(37)25(33-31-21-11-9-19(35(41)42)13-23(21)45-3)27(39)29-17-5-7-18(8-6-17)30-28(40)26(16(2)38)34-32-22-12-10-20(36(43)44)14-24(22)46-4/h5-14,25-26H,1-4H3,(H,29,39)(H,30,40)

> <INCHI_KEY>
TYVKUQLFZIXHMP-UHFFFAOYSA-N

> <FORMULA>
C28H26N8O10

> <MOLECULAR_WEIGHT>
634.562

> <EXACT_MASS>
634.177189069

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
62.19482039345233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(4-{2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanamido}phenyl)-3-oxobutanamide

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.6384204686666655

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.514972694077876

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.489871544703565

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6639658779590274

> <JCHEM_POLAR_SURFACE_AREA>
251.87999999999994

> <JCHEM_REFRACTIVITY>
166.47439999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(4-{2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanamido}phenyl)-3-oxobutanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N,N'-1,4-phenylenebis(2-((2-methoxy-4-nitrophenyl)azo)-3-oxobutyramide)

$$$$