Mrv1572004221603562D          

 24 25  0  0  0  0            999 V2000
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    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   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    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
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    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
   -0.7145   11.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  4  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  4  0  0  0
 19 15  2  0  0  0  0
 20  8  2  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017428

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(=N/NC(O)=NC1=CC(F)=CC(F)=C1)C1=C(C=CC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+

> <INCHI_KEY>
IRJQWZWMQCVOLA-DNTJNYDQSA-N

> <FORMULA>
C15H12F2N4O3

> <MOLECULAR_WEIGHT>
334.283

> <EXACT_MASS>
334.087746588

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.244324664679045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-1-({[(3,5-difluorophenyl)-C-hydroxycarbonimidoyl]amino}imino)ethyl]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
2.3409602243459857

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.1690137177905315

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4670846018891575

> <JCHEM_PKA_STRONGEST_BASIC>
2.4170966680258266

> <JCHEM_POLAR_SURFACE_AREA>
107.17000000000002

> <JCHEM_REFRACTIVITY>
93.04570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-1-({[(3,5-difluorophenyl)-C-hydroxycarbonimidoyl]amino}imino)ethyl]pyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diflufenzopyr

> <CAS>
109293-97-2

> <SYNONYMS>
2-[(1E)-1-({[(3,5-difluorophenyl)carbamoyl]amino}imino)ethyl]pyridine-3-carboxylic acid

$$$$