Mrv1572004221606042D          

 16 15  0  0  0  0            999 V2000
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  2  0  0  0  0
 16  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019755

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\CC)C(C)N(=O)=O)\C(=N/O)\C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O4/c1-3-6(5(2)11(14)15)4-7(10-13)8(9)12/h4-5,13H,3H2,1-2H3,(H2,9,12)/b6-4+,10-7+

> <INCHI_KEY>
MZAGXDHQGXUDDX-AGLLBGTNSA-N

> <FORMULA>
C8H13N3O4

> <MOLECULAR_WEIGHT>
215.209

> <EXACT_MASS>
215.090605911

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.170919254919895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,3E)-4-ethyl-2-(hydroxyimino)-5-nitrohex-3-enimidic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-1.0524297690515625

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.137904079930237

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.724914210789447

> <JCHEM_PKA_STRONGEST_BASIC>
11.198889920434041

> <JCHEM_POLAR_SURFACE_AREA>
122.49000000000001

> <JCHEM_REFRACTIVITY>
64.2942

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,3E)-4-ethyl-2-(hydroxyimino)-5-nitrohex-3-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
FR900409

> <CAS>
138472-01-2

$$$$