Mrv1572004251606302D          

 41 42  0  0  0  0            999 V2000
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    2.8066    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    7.9993    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    6.5704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    7.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    7.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   10.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    9.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   11.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   10.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    8.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7309    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 14  2  1  0  0  0  0
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 37 31  2  0  0  0  0
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 41  9  1  0  0  0  0
 41 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009671

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC1=C(C=C(N=C(C)O)C(=C1)N=NC1=C(Br)C=C(C=C1N(=O)=O)N(=O)=O)N(CCOC(C)=O)CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27BrN6O10/c1-5-39-23-13-20(27-28-24-18(25)10-17(30(35)36)11-22(24)31(37)38)19(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32)

> <INCHI_KEY>
VQIRFOAILLIZOY-UHFFFAOYSA-N

> <FORMULA>
C24H27BrN6O10

> <MOLECULAR_WEIGHT>
639.416

> <EXACT_MASS>
638.097204

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.95781660316918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-{bis[2-(acetyloxy)ethyl]amino}-2-[2-(2-bromo-4,6-dinitrophenyl)diazen-1-yl]-4-ethoxyphenyl)ethanimidic acid

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.8022548753333325

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.94023084564798

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.559102319044342

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24388834630827272

> <JCHEM_POLAR_SURFACE_AREA>
214.01999999999992

> <JCHEM_REFRACTIVITY>
154.7953

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{bis[2-(acetyloxy)ethyl]amino}-2-[2-(2-bromo-4,6-dinitrophenyl)diazen-1-yl]-4-ethoxyphenyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acetamide, N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[(2-bromo-4,6-dinitrophenyl)azo]-4-ethoxyphenyl]-

> <CAS>
12239-34-8

$$$$