Mrv1652306031609232D          

 28 30  0  0  0  0            999 V2000
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    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
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    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
    3.2789   -0.4125    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   -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
    5.4223   -4.1250    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
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   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
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 18 11  1  4  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 15  1  4  0  0  0
 22 21  2  0  0  0  0
 23 12  1  0  0  0  0
 24  9  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 23  2  0  0  0  0
 28 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012641

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C(N=NC1=CC=C(C=C1)N(=O)=O)C(O)=NC1=CC2=C(C=C1)N=C(O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N6O5/c1-9(24)15(22-21-10-2-5-12(6-3-10)23(27)28)16(25)18-11-4-7-13-14(8-11)20-17(26)19-13/h2-8,15H,1H3,(H,18,25)(H2,19,20,26)

> <INCHI_KEY>
HXXOOSWHCMYQQV-UHFFFAOYSA-N

> <FORMULA>
C17H14N6O5

> <MOLECULAR_WEIGHT>
382.336

> <EXACT_MASS>
382.102567575

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.04325105301085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.3035136240528704

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.472694914979478

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.191050395435696

> <JCHEM_PKA_STRONGEST_BASIC>
3.7367957104646954

> <JCHEM_POLAR_SURFACE_AREA>
169.10999999999999

> <JCHEM_REFRACTIVITY>
100.92280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[(4-nitrophenyl)azo]-3-oxo-

> <CAS>
52846-56-7

> <SYNONYMS>
N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[(4-nitrophenyl)azo]-3-oxobutyramide

$$$$