Mrv1652306031606362D          

 28 29  0  0  0  0            999 V2000
   -0.7145    3.7125    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 N   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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 11  1  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  4  0  0  0
 19 18  2  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  4  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 23 11  2  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  2  0  0  0  0
 27  2  1  0  0  0  0
 27 15  1  0  0  0  0
 28  3  1  0  0  0  0
 28 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043110

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=CC=C1N=C(O)C(N=NC1=C(OC)C=CC(=C1)N(=O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-10-12(22(25)26)8-9-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)

> <INCHI_KEY>
OQWQAIRBZGBTBN-UHFFFAOYSA-N

> <FORMULA>
C18H18N4O6

> <MOLECULAR_WEIGHT>
386.364

> <EXACT_MASS>
386.122634316

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.388672061272345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanimidic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.8756185469999993

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.47546575186014

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5473974819568026

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8169053389542428

> <JCHEM_POLAR_SURFACE_AREA>
138.65999999999997

> <JCHEM_REFRACTIVITY>
103.4845

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanamide, 2-[2-(2-methoxy-5-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxo-

> <CAS>
80675-49-6

$$$$