Mrv1652306031608432D          

 28 30  0  0  0  0            999 V2000
    8.9947    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  4  0  0  0
 21 20  2  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 24 17  1  4  0  0  0
 24 23  2  0  0  0  0
 25 12  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044970

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C(N=NC1=CC2=C(C=C1)C(O)=NC2=O)C(O)=NC1=C(C)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4O4/c1-10-4-7-16(11(2)8-10)21-20(28)17(12(3)25)24-23-13-5-6-14-15(9-13)19(27)22-18(14)26/h4-9,17H,1-3H3,(H,21,28)(H,22,26,27)

> <INCHI_KEY>
GJGFLTAKFLXPES-UHFFFAOYSA-N

> <FORMULA>
C20H18N4O4

> <MOLECULAR_WEIGHT>
378.388

> <EXACT_MASS>
378.132805076

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.04864931337879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,4-dimethylphenyl)-2-[2-(3-hydroxy-1-oxo-1H-isoindol-6-yl)diazen-1-yl]-3-oxobutanimidic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.9135349908853714

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.793536929786302

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3382259068083804

> <JCHEM_PKA_STRONGEST_BASIC>
2.2208179210578907

> <JCHEM_POLAR_SURFACE_AREA>
124.04

> <JCHEM_REFRACTIVITY>
106.8943

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,4-dimethylphenyl)-2-[2-(1-hydroxy-3-oxoisoindol-5-yl)diazen-1-yl]-3-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[(2,3-dihydro-1,3-dioxo-1H-isoindol-5-yl)azo]-N-(2,4-dimethylphenyl)-3-oxobutanamide

> <CAS>
38489-24-6

$$$$