Mrv1652306031606542D          

 30 31  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  2  0  0  0  0
 24 15  2  0  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
 29  1  1  0  0  0  0
 29 23  1  0  0  0  0
 30 10  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043433

> <DATABASE_NAME>
chemdb

> <SMILES>
CO\N=C(\C(O)=O)C1=CC=CC=C1CO\N=C(/C(O)=O)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H15F3N2O6/c1-29-23-16(18(27)28)14-8-3-2-5-12(14)10-30-24-15(17(25)26)11-6-4-7-13(9-11)19(20,21)22/h2-9H,10H2,1H3,(H,25,26)(H,27,28)/b23-16+,24-15-

> <INCHI_KEY>
FNMBGDHYHINSHI-TYNPDKIBSA-N

> <FORMULA>
C19H15F3N2O6

> <MOLECULAR_WEIGHT>
424.332

> <EXACT_MASS>
424.0882207

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.25180820864936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-[({2-[(1E)-carboxy(methoxyimino)methyl]phenyl}methoxy)imino]-2-[3-(trifluoromethyl)phenyl]acetic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.384931759666666

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6153238876048874

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.753230112232153

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5685773706423131

> <JCHEM_POLAR_SURFACE_AREA>
117.78000000000002

> <JCHEM_REFRACTIVITY>
97.64770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-[({2-[(1E)-carboxy(methoxyimino)methyl]phenyl}methoxy)imino][3-(trifluoromethyl)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
metabolite NOA 413161 of Trifloxystrobin

$$$$